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Physics Condensed Matter Materials Science

cond-mat.mtrl-sci Watch Materials Science

Sunday 29 March

Materials Science

AI-ready design of realistic 2D materials and interfaces with Mat3ra-2D

Vsevolod Biryukov, Kamal Choudhary and Timur Bazhirov

Artificial intelligence (AI) and machine learning (ML) models in materials science are predominantly trained on ideal bulk crystals, limiting their transferability to real-world applications where surfaces, interfaces, and defects dominate. We present Mat3ra-2D, an open-source framework for the rapid design of realistic two-dimensional materials and related structures, including slabs and heterogeneous interfaces, with support for disorder and defect-driven complexity. The approach combines: (1) well-defined standards for storing and exchanging materials data with a modular implementation of core concepts and (2) transformation workflows expressed as configuration-builder pipelines that preserve provenance and metadata. We implement typical structure generation tasks, such as constructing orientation-specific slabs or strain-matching interfaces, in reusable Jupyter notebooks that serve as both interactive documentation and templates for reproducible runs. To lower the barrier to adoption, we design the examples to run in any web browser and demonstrate how to incorporate these developments into a web application. Mat3ra-2D enables systematic creation and organization of realistic 2D- and interface-aware datasets for AI/ML-ready applications.
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Materials Science

On a relationship between grain boundary free energy, grain boundary segregation, and grain boundary diffusion

Yuri Mishin

We present a detailed analysis of the universal relationship between grain boundary (GB) free energy and GB self-diffusion coefficient derived by Borisov et al. (1964). This relationship was expressed by a simple equation that was used in many publications to predict GB energies on the basis of experimental diffusion data. Meanwhile, the physical assumptions and approximations underlying the Borisov model are poorly understood. As a result, the Borisov equation was often used outside its intended limits. Here, we re-derive the Borisov equation from ground up, identifying its underlying assumptions, correcting some errors and inconsistencies, and extending the original model to the case of impurity diffusion and diffusion by the interstitialcy and interstitial-dumbbell mechanisms. The meaning of the key assumption of the Borisov model, related to the free energy of the activated complex, is discussed, and ways to test this assumption are proposed.
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Materials Science

Shining light on short-range atomic ordering in semiconductors alloys

Anis Attiaoui, Shunda Chen, Joseph C. Woicik et al. (+7 more)

The functional properties of semiconductors are typically controlled by tailoring their chemical composition and their state of strain, and by controlling their long-range structural order, including the presence of extended defects such as dislocations. In addition to these approaches, theoretical predictions suggest that short-range order (SRO) of atoms in group-IV semiconductor alloys can modify the bandgap, a defining property of any semiconductor. Herein, a new machine learning enabled, computation-guided methodology for extended X-ray absorption fine structure (EXAFS) analysis of SRO is used to quantify the effects of local atomic order on the bandgap of germanium-tin (GeSn) alloy single crystal nanostructures with well-controlled strain and composition. Correlative analysis of EXAFS and photoluminescence (PL) establishes the relationship between bandgap and the Warren-Cowley short-range order (WC-SRO) parameter of the GeSn alloys. It is further demonstrated that SRO can be tuned over a broad range by post-deposition annealing of the alloy crystals. This work establishes control of SRO as an important design parameter for semiconducting properties and suggests the potential for quantitative measurement and tuning of SRO in other semiconductor alloy systems.
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All authors Anis Attiaoui, Shunda Chen, Joseph C. Woicik, J. Zach Lentz, Liliane M. Vogl, Jarod E. Meyer, Kunal Mukherjee, Andrew Minor, Tianshu Li, Paul C. McIntyre

Materials Science · Cross-listed from physics.chem-ph

Enhancing Spin Coherence of Optically-Addressed Molecular Qubit by Nuclear Spin Hyperpolarization

Boning Li, Patrick Hautle, Duhan Zhang et al. (+6 more)

Optically addressable molecular triplet spins provide a chemically tunable platform for quantum application, but their coherence is often limited by interactions with surrounding spin baths. Here we demonstrate controlled suppression of nuclear-bath-induced decoherence in photoexcited triplet spins of pentacene co-crystallized in high-purity naphthalene single crystals. By hyperpolarizing the proton spin bath through triplet dynamic nuclear polarization (triplet-DNP), magnetic noise generated by the nuclear spins is suppressed, leading to an extension of the electron spin transverse coherence time. Experimentally, we observe a 25% enhancement of the spin-echo decay time with $60\%$ polarization of the proton spin bath. The measured scaling of the spin-echo decay time ($T_2$) with nuclear polarization quantitatively follows the predicted dependence derived from the polarization-controlled nuclear second moment. Both the enhancement and the absolute value of the coherence time are quantitatively reproduced by cluster correlation expansion (CCE) simulations. These results establish nuclear spin hyperpolarization as a general and actively tunable approach to engineering coherence in molecular qubits. This work provides a broadly applicable design framework for high-coherence molecular and solid-state spin systems.
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All authors Boning Li, Patrick Hautle, Duhan Zhang, Liangping Zhu, Ashley Beers, Zeyu Wang, Paola Cappellaro, Tom Wenckebach, Yifan Quan

Materials Science

The Shape of Chocolate: A Topological Perspective on Food Microstructure

Matteo Rucco

We present a computational framework for characterizing the molecular self-organization of cocoa butter (Theobroma cacao) during dark chocolate tempering through the lens of Topological Data Analysis (TDA). A physics-inspired particle simulation models N=100 triglyceride molecules across the full temperature range 15–60 degrees C, spanning all six crystalline polymorphs of cocoa butter (Forms I–VI) as well as the melt and superheating regimes. At each temperature tick, we construct a Vietoris-Rips filtration and compute the persistent homology groups H0 (connected components), H1 (independent cycles), and H2 (3D voids). The resulting persistence diagrams are analyzed via persistent entropy E = -sum_i p_i log2(p_i), where p_i = l_i / sum_j l_j and l_i = death_i - birth_i denotes feature lifetime; essential classes are assigned death = m+1 (m = eps_max) following the standard persistent entropy convention (Rucco 2026, arXiv:2602.09058). Our results demonstrate that Form V (the optimal tempering polymorph, 29.5–34 degrees C) is characterized by a distinctive topological signature: a local minimum in the H0 persistent entropy (E0 = 5.74 +/- 0.04 bits), a pronounced depression in the first Betti number beta_1 (1562 +/- 35), and a global minimum in the H2 entropy (E2 = 12.29 +/- 0.25 bits) reflecting coherent inter-bilayer lamellar cavities. Via Theorem 1 and Corollary 1 of Rucco (2026), persistent entropy is proven to separate the ordered and disordered phases by an asymptotically non-vanishing gap whenever a phase transition induces the creation or destruction of topological mass at macroscopic scales – a condition we verify empirically across all eight cocoa butter regimes. These findings suggest that TDA-based metrics could serve as non-invasive quality indicators for industrial chocolate tempering processes.
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Materials Science · Cross-listed from cs.DB

Electrospinning-Data.org: A FAIR, Structured Knowledge Resource for Nanofiber Fabrication

Mehrab Mahdian, Ferenc Ender and Tamas Pardy

Electrospinning is a versatile nanofabrication technique whose outcomes emerge from a complex, high-dimensional interplay between solution properties, processing parameters, and environmental conditions. Optimizing this parameter space for targeted fiber morphology is inherently challenging, often driving extensive trial-and-error experimentation and generating vast experimental data across laboratories worldwide. Yet this knowledge remains fragmented and underutilized due to inconsistent reporting and a pervasive bias toward successful outcomes, limiting reproducibility and hindering data-driven research. Here we introduce Electrospinning-Data.org, a FAIR-aligned data aggregation infrastructure that organizes dispersed electrospinning experiments into structured, reusable, and failure-aware scientific records. The platform is built around a unified process-structure-property data model linking experimental inputs, environmental conditions, and nanofiber morphology, annotated through a controlled vocabulary, within a consistent, machine-readable schema. A two-stage moderation pipeline combining automated validation with expert review supports data quality and long-term interoperability. The resulting structured, failure-inclusive corpus provides a framework for data-driven research, including predictive modelling, inverse design of target morphologies, and systematic mapping of instability regimes that would otherwise require extensive trial-and-error experimentation.
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Materials Science · Cross-listed from cond-mat.str-el

Quantum simulation of interlayer charge ordering in Kagome frustrated-magnet

Kumar Ghosh and Sabre Kais

The interplay between interlayer coupling and quantum fluctuations governs charge ordering and defect dynamics in Kagome systems, yet these parameters are intrinsically entangled in existing Kagome metals and artificial spin-ice platforms, preventing their independent control. Here we realize a bilayer Kagome frustrated-magnet simulator comprising 1,536 connected spins on D-Wave quantum annealer, in which the effective quantum drive, $\Gamma_{\rm eff}$, and interlayer exchange, $J_{\perp}$, are independently programmable. We observe an interlayer-driven transition from ferroelectric to antiferroelectric Ice-II charge order at a critical coupling $(J_\perp/J_1)^*\approx0.04$, a phenomenon absent in single-layer geometries. Monte Carlo calculations show the transition persists in the classical limit, allowing the experimentally observed critical coupling to quantify the quantum renormalization induced by fluctuations. Applying resulting phase diagram to Kagome charge-density-wave materials places KV$_3$Sb$_5$ and RbV$_3$Sb$_5$ deep within the ordered antiferroelectric regime, while locating CsV$_3$Sb$_5$ near the phase boundary, providing a natural explanation for its metastable $2\times2\times4$ stacking order. We further show that restricting charge-correlation measurements to ice-rule configurations resolves a systematic underestimation of ordering in conventional analyses, enabling direct reinterpretation of resonant X-ray, XMCD, STM and anomalous Hall experiments. Finally, we demonstrate that the same charge-sector reorganization framework explains near-degenerate plateau states in the metallic Kagome spin-ice HoAgGe and yields experimentally testable predictions for nanomagnetic, Kagome-metal and van der Waals frustrated systems. These results establish programmable quantum annealers as scalable simulators of emergent charge order and monopole physics in frustrated quantum matter.
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Materials Science

Electrically and Magnetically Tunable Charge-Density-Wave Transport in Quasi-2D h-BN/1T-TaS2 Thin-Film Heterostructures

Jonas O. Brown, Maedeh Taheri, Nicholas R. Sesing et al. (+2 more)

Controlling collective electronic phases in low-dimensional materials is a central challenge for developing technologies based on charge-density waves. Here, we report that perpendicular electric and magnetic fields can be used to tune charge-density-wave transport in the quasi-two-dimensional material 1T-TaS2. Using h-BN-encapsulated thin-film heterostructures with both top-gate and bottom-gate configurations, we find that electrical gating produces a non-monotonic shift in the depinning threshold, a behavior distinct from that of quasi-one-dimensional charge-density-wave systems. We further show that a perpendicular magnetic field increases the threshold voltage for domain depinning and can drive the nearly commensurate-to-incommensurate charge-density-wave phase transition, demonstrating magnetic control over a two-dimensional electron-lattice condensate. The obtained results shed light on mechanisms governing charge-density-wave domain dynamics and reveal combined electrical and magnetic-field control as a strategy for engineering low-power-dissipation devices and electronics for extreme environments.
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All authors Jonas O. Brown, Maedeh Taheri, Nicholas R. Sesing, Tina T. Salguero, Alexander A. Balandin

Materials Science

Solving the inverse problem of X-ray absorption spectroscopy via physics-informed deep learning

Suyang Zhong, Boying Huang, Pengwei Xu et al. (+6 more)

Resolving transient atomic configurations in non-crystalline or dynamic environments remains a fundamental bottleneck in the physical sciences. While X-ray absorption spectroscopy (XAS) is a premier probe of local structure, inverting spectra into structural descriptors is a notoriously ill-posed problem due to inherent many-to-one mapping. Here, we present the Spectral Pattern Translator (SPT), a physics-informed deep learning framework that establishes a robust bridge between large-scale theoretical datasets and experimental reality. Our strategy exploits the Fourier duality between spectral energy oscillations and spatial scattering paths to overcome the "simulation-to-experiment" gap. By decomposing spectra into frequency domains, SPT effectively isolates robust structural coordination signals from the destabilizing noise inherent in experimental data. Trained on a massive library of diverse atomic environments, this approach achieves state-of-the-art accuracy in resolving continuous phase transitions in battery cathodes and deciphering local order in amorphous materials. With millisecond-scale latency, SPT removes the primary computational barrier to autonomous materials discovery, establishing a robust, noise-resilient engine for closed-loop robotic chemistry.
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All authors Suyang Zhong, Boying Huang, Pengwei Xu, Fanjie Xu, Yuhao Zhao, Jun Cheng, Fujie Tang, Weinan E, Zhong-Qun Tian

Materials Science · Cross-listed from cond-mat.str-el

Cs$_3$V$_9$Te$_{13}$: A Correlated Electron System with Topological Flat Bands

Chang-Chao Liu, Ji-Yong Liu, Jing Li et al. (+9 more)

Correlated electron systems with topological flat bands show great promise in exploring exotic quantum phenomena. However, such crystalline materials remain rare. Here we report the discovery of a novel material, Cs$_3$V$_9$Te$_{13}$, which unexpectedly exhibits magnetism and significant electron correlations. The crystal structure features two interpenetrating sets of vanadium triangles that can be linked with an ideal kagome lattice. The physical property measurements demonstrate a cascade of correlated electron phenomena, including quasi-two-dimensional bad metal, non-Fermi-liquid behavior, antiferromagnetic spin-density-wave transition at $T_\mathrm{N}$ = 47 K, possible short-range spin ordering at $\sim$350 K, a large Sommerfeld coefficient of 246 mJ mol-fu$^{-1}$ K$^{-2}$, and pressure-induced quantum criticality. These correlated electron behaviors are associated with the topological flat bands at the Fermi level, the latter of which are generated from the V2 sublattice in terms of a bipartite kagome model. Our findings establish Cs$_3$V$_9$Te$_{13}$ as a brand new correlated matter that synergistically combines flat-band physics and tunable properties.
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All authors Chang-Chao Liu, Ji-Yong Liu, Jing Li, Hua-Xun Li, Jia-Yi Lu, Tong Shi, Qing-Xin Dong, Gen Li, Bo-Sen Wang, Yi Liu, Jin-Guang Cheng, Guang-Han Cao

Materials Science · Cross-listed from physics.pop-ph

The Structure of Scientific Socialism: Quantum Emergence, Frustration, and the Non-Dual Dialectic

Sindhunil Barman Roy

Classical Marxism and the algebra of revolution were formulated within the ontological constraints of 19th-century Newtonian materialism-a world of discrete, predictable, billiard-ball interactions. However, the 20th-century transitions in physics, from Thomas Kuhn's paradigm shifts to Phil Anderson's philosophy of emergence, have dismantled the reductionist foundations of this mechanical worldview. This paper proposes a New Manifesto for Scientific Socialism by synthesizing modern condensed matter physics with the non-dual philosophy of Advaita Vedanta. By examining the concepts of Geometric Frustration and Competing Interactions through the lens of Spin-Glasses and Mott Insulators, we argue that social stasis and synthesis are emergent properties of a universal consciousness field rather than mechanical inevitabilities. We further explore how this quantum-informed dialectic resolves the essential tension between the individual and the collective, echoing the intuitions of Schrodinger and Heisenberg regarding the foundational unity of reality.
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Materials Science

First-order polarization process as an alternative to antiferroelectricity

Louis Bastogne, Lukas Korosec, Evgenios Stylianidis et al. (+6 more)

Antiferroelectrics generate significant interest since their polarization versus electric field (PE) curves show typical double-hysteresis loops appealing for various applications. Unfortunately, antiferroelectrics are rare. In magnetic compounds, magnetization versus magnetic field (M-H) curves can show analogous double hysteresis loops not only in antiferromagnets but also in systems exhibiting field-induced first-order reorientation of the magnetization through a so-called first-order magnetization process. Here, we show that appealing double-hysteresis P-E loops can also appear from an unprecedented first-order polarization process. Focusing on non-polar CaTiO3, which can be turned ferroelectric under tensile strain, we study epitaxial thin films on differently-oriented NdGaO3 substrates using a combination of theoretical and experimental techniques. We uncover that a certain configuration exhibits double-hysteresis P-E loops that we rationalize from a field-induced abrupt rotation of the polarization. Such a first-order polarization process establishes a promising alternative pathway to achieve double hysterisis P-E loops appealing for practical applications.
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All authors Louis Bastogne, Lukas Korosec, Evgenios Stylianidis, Daniel G. Porter, Gareth Nisbet, Clémentine Thibault, Jean-Marc Triscone, Marios Hadjimichael, Philippe Ghosez

Materials Science

Anomalous Hall Conductivity as an Effective Means of Tracking the Floquet Weyl Nodes in Quasi-One-Dimensional $\beta$-Bi$_4$I$_4$

Qingfeng Huang, Shengpu Huang, Tingyan Chen et al. (+5 more)

While Floquet engineering offers a powerful paradigm for manipulating topological phases, particularly Floquet Weyl semimetals, establishing an experimentally feasible strategy for tracking the dynamic evolution of such states remains a significant challenge. Here, we propose that the anomalous Hall effect (AHE), as a sensitive, all-electrical probe, can be used to track Floquet Weyl nodes. Using first-principles calculations and symmetry analysis on the quasi-one-dimensional material $\beta$-Bi$_4$I$_4$, we demonstrate that circularly polarized light breaks time-reversal symmetry, driving the system from a trivial insulator into a Floquet Weyl semimetal phase characterized by a nonzero Berry curvature flux. Crucially, by continuously tuning the polarization phase $\varphi$ of the driving field, we show that the trajectory of the induced Weyl nodes is highly controllable, leading to their migration and eventual annihilation at high-symmetry points. We reveal that the anomalous Hall conductivity maps directly onto this topological evolution, serving as a definitive fingerprint for the generation and dynamics of Weyl nodes.
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All authors Qingfeng Huang, Shengpu Huang, Tingyan Chen, Jing Fan, Dong-Hui Xu, Xiaozhi Wu, Da-Shuai Ma, Rui Wang

Materials Science

Light-Tunable Giant Anomalous Hall Effect in the Flat-Band Magnetic Weyl Semimetal $\mathrm{AlFe_2O_4}$

Tingyan Chen, Shengpu Huang, Jing Fan et al. (+3 more)

Achieving a giant anomalous Hall effect (AHE) and enabling its effective tuning are fundamental goals for topological spintronics. Magnetic Weyl semimetals hosting flat bands offer a promising route to maximize the AHE. However, while theoretical models are well-established, realistic material candidates remain scarce. Since the intrinsic anomalous Hall conductivity (AHC) is topologically dictated by the momentum separation ($\kappa$) between Weyl nodes, actively manipulating remains a key challenge. Here, through comprehensive first-principles calculations, we establish the inverse spinel $\mathrm{AlFe_2O_4}$ as a realistic ferromagnetic half-metallic platform integrating three-dimensional flat bands and Weyl physics. Spin-orbit coupling induces a single pair of Weyl nodes, yielding a giant intrinsic AHC of $398\ \mathrm{S}\cdot\mathrm{cm}^{-1}$. By constructing a symmetry-constrained tight-binding model, we uncover a deterministic relationship between microscopic electronic couplings and the macroscopic AHE. Exploiting this via Floquet engineering with circularly polarized light, we demonstrate that the effective couplings are dynamically suppressed. This optical modulation controllably enlarges $\kappa$, shortens the topological Fermi arcs, and drives a dramatic, quantitative suppression of the AHC, providing a practical blueprint for ultrafast, light-controlled topological transport.
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All authors Tingyan Chen, Shengpu Huang, Jing Fan, Dong-Hui Xu, Rui Wang, Da-Shuai Ma

Materials Science

The rise of unconventional magnetism

Xiaobing Chen, Weizhao Chen and Qihang Liu

Unconventional magnetism represents a paradigm shift in condensed matter physics, effectively bridging the fast, high-density advantages of antiferromagnets with the facile read-write capability of ferromagnets. Recent developments in spin space group theory have established a systematic methodology to decouple magnetic geometry from relativistic spin-orbit coupling, driving the exploration of unconventional magnets that exhibit compensated magnetization with time-reversal-odd responses. Here, we review unconventional magnetism across three pivotal facets in momentum space: spin textures, quantum geometry, and emergent quasiparticles. From the perspective of symmetry analysis, we elucidate the mechanisms underlying time-reversal-odd physical responses, including non-relativistic spin splitting, anomalous and nonlinear Hall effects, and exotic electronic and magnonic topological phases. Finally, we provide a forward-looking perspective on coupling unconventional magnetism with ferroelectricity, superconductivity, and moiré engineering. By exploiting symmetry-driven insights, this review highlights the functional potential of unconventional magnets in developing next-generation, high-speed, and energy-efficient spintronic devices.
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Materials Science

Twist-Angle Engineering of Moiré Potentials for High-Performance Ionics in Bilayer Graphene

Gen Fukuzawa, Yebin Lee and Teruyasu Mizoguchi

Controlling ion transport is a fundamental challenge for advanced energy storage. Bilayer graphene offers a unique platform for modulating ion diffusion via twist-angle-dependent moire superlattices, yet conventional stacking configurations face an inherent trade-off: AA stacking provides stable Li intercalation but high diffusion barriers, while AB stacking enables fast diffusion but poor intercalation stability. Twisted bilayer graphene (tBLG) offers potential to overcome this limitation, yet systematic understanding across different twist angles remains limited. Here, we investigate Li intercalation in tBLG using first-principles density functional theory, evaluating intercalation energies and diffusion barriers across multiple twist angles through potential energy surface (PES) mapping. The Sigma 37 structure (9.43 degrees) simultaneously achieves the most favorable intercalation energy (-2.39 eV) and the lowest diffusion barrier (0.14 eV) among all structures examined, resolving the conventional stacking trade-off. Furthermore, using the Smooth Overlap of Atomic Positions (SOAP) descriptor, we demonstrate that the PES is governed by local atomic environments and that a model trained on limited structures predicts the PES of untested configurations with high accuracy. This transferability enables efficient screening without exhaustive first-principles calculations, establishing a systematic framework for twist-angle engineering of ion transport in two-dimensional layered materials.
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Saturday 28 March

Materials Science · Cross-listed from physics.geo-ph

Olivine annealed up to 1500 C: changes traced by polarised IR reflectance and magnetization

Daniel Smith, Donatas Narbutis, Hsin-Hui Huang et al. (+14 more)

Spectral analysis at the infrared (IR) spectral range is introduced with assignment of synthetic red-green-blue (RGB) colours defined by adjustable wavelength and bandwidth. The RGB bands were selected at the phase-specific absorbance A or reflectance R bands of olivine and related materials, which can be formed via high temperature annealing (HTA) of natural minerals up to 1500 C. Natural olivines were collected from quarry at volcanic site in Mortlake, Victoria, Australia and spectrally characterised during IR-THz spectroscopy beamtime experiments at Australian Synchrotron. Phase changes in HTA natural olivines were traced by correlation of optical IR 4-polarisation spectroscopy, X-ray energy dispersive spectroscopy and magnetisation. After HTA, olivine samples were magnetized via precipitation of Fe-rich oxides.
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All authors Daniel Smith, Donatas Narbutis, Hsin-Hui Huang, Philipp Zanon, Michael Boschen, Jitraporn Vongsvivut, Dominique Appadoo, Soon Hock Ng, Haoran Mu, Tomas Katkus, Nguyen Hoai An Le, Dan Kapsaskis, Andy I.R. Herries, Vijayakumar Anand, Meguya Ryu, Junko Morikawa, Saulius Juodkazis

Materials Science

Data-Driven Estimation of the interfacial Dzyaloshinskii-Moriya Interaction with Machine Learning

Davi Rodrigues, Andrea Meo, Ali Hasan et al. (+8 more)

Machine learning offers powerful tools to support experimental techniques, particularly for extracting latent features from large datasets. In magnetic materials, accurately estimating the interfacial Dzyaloshinskii-Moriya interaction strength remains challenging, as existing experimental methods often rely on indirect measurements and can yield inconsistent results across techniques. Because this interaction is often extracted experimentally from bubble domain expansion, we investigate whether bubble textures alone contain sufficient and reliable information for data driven DMI inference. We therefore develop a compact convolutional neural network trained on a comprehensive micromagnetic dataset of magnetic bubble domains designed to emulate magneto optical Kerr effect imaging, including structural non uniformity, additive noise, and image pixelation. The proposed network demonstrates strong robustness against sample inhomogeneities, noise, and reduced spatial resolution. Furthermore, it exhibits reliable generalization by accurately predicting DMI values outside the trained interval. These results support the use of machine learning as a fast and quantitative tool to characterize magnetic textures with interfacial DMI.
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All authors Davi Rodrigues, Andrea Meo, Ali Hasan, Edoardo Piccolo, Adriano Di Pietro, Alessandro Magni, Marco Madami, Giovanni Finocchio, Mario Carpentieri, Michaela Kuepferling, Vito Puliafito

Materials Science · Cross-listed from physics.flu-dyn

Interplay between Temperature Oscillations and Melt Pool Dynamics in 3D Manufacturing Techniques

Stepan L. Lomaev, Georgii A. Gordeev, Marat A. Timirgazin et al. (+2 more)

The aim of this paper is coupling of temperature oscillations and melt pool dynamics experimentally observed in laser melting. The literature survey has shown that the developed explanations are mainly focused on the capillary and hydrodynamic aspects of the problem. As shown, complete analysis is only possible if the temperature oscillations are properly accounted for. Specifically, this effect is a governing mechanism that controls the melt pool dynamics via feedback coupling of heating, evaporation, capillarity and free-surface contraction. The present study suggests a physically consistent model validated on the detailed data of the time-resolved absorptance measured in [Phys. Rev. Appl. 10, 044061 (2018)]. An analytical equation is derived for oscillation spectra within this approach. It has been proved that the surface oscillations can be initiated without the keyhole effect. However, keyhole formation can cause additional modes to appear in the oscillation spectrum. The practical results include the formulas that are convenient for real-time monitoring of the surface temperature and characteristic flow velocity in the molten pool using the measured absorptance spectra. The impact of the temperature coefficient of surface tension on the maximal temperature, pool length, natural frequency of the free surface oscillations, and attenuation coefficient is thoroughly studied. All results are presented as closed-form formulas suitable for design of industrial laser systems.
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All authors Stepan L. Lomaev, Georgii A. Gordeev, Marat A. Timirgazin, Dinara R. Fattalova, Mikhail D. Krivilyov

Materials Science

Neural operator accelerated atomistic to continuum concurrent multiscale simulations of viscoelasticity

Tanvir Sohail, Burigede Liu and Swarnava Ghosh

We present a neural-operator-accelerated concurrent multiscale framework that couples atomistic simulations with continuum finite-element analysis for history-dependent materials, thereby making atomistic-continuum multiscale simulations of viscoelastic materials tractable. The approach replaces direct molecular dynamics (MD) evaluation of the constitutive response with a Recurrent Neural Operator (RNO) surrogate trained on atomistic simulations. The surrogate learns the strain-history-to-stress operator from molecular dynamics simulations and provides a discretization-independent approximation of the atomistic constitutive mapping, enabling efficient evaluation of stresses and latent internal variables at each quadrature point. The framework is implemented within an explicit finite-element solver, where the constitutive update reduces to inexpensive operator evaluations rather than repeated MD solves. Memory effects are represented through learned internal states, and transfer learning across temperature enables the surrogate to capture thermally dependent viscoelastic behavior. The method is assessed using polyurea through cyclic loading, Taylor impact, and plate impact simulations and compared with an experimentally calibrated viscoelastic polyurea model and a Johnson-Cook model. The neural-operator surrogate reproduces correct viscoelastic response while enabling atomistically informed dynamic simulations at scales that are not tractable with direct MD-FEM coupling.
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Materials Science · Cross-listed from cond-mat.supr-con

Unified pressure and field response across distinct charge-order regimes in Ti-doped CsV$_3$Sb$_5$

P. Kràl, S.S. Islam, Andrea N. Capa Salinas et al. (+10 more)

Understanding the phase diagram of kagome superconductors from a microscopic perspective is crucial for clarifying the interplay between charge order and superconductivity. Ti-doped CsV$_{3}$Sb$_{5}$ exhibits a nonmonotonic temperature-doping phase diagram in which both $T_{\rm c}$ and the charge-order temperature initially decrease with doping, followed by a crossover from long-range to short-range charge order and a subsequent increase in $T_{\rm c}$. Here, we report a muon spin rotation ($\mu$SR) study of Ti-doped CsV$_{3}$Sb$_{5}$ at two representative compositions: underdoped (Ti$_{0.05}$-CVS) and optimally doped (Ti$_{0.22}$-CVS). Using zero-field, high-field, and high-pressure $\mu$SR, we find spontaneous time-reversal-symmetry (TRS) breaking in the normal state of both compositions, strongly enhanced by an applied magnetic field and associated with long-range and short-range charge-order correlations, respectively. In the superconducting state, both samples exhibit anisotropic nodeless pairing with low superfluid density. Hydrostatic pressure substantially enhances both $T_{\rm c}$ and the superfluid density (by $\sim$2.5), revealing a linear correlation between them and pointing to unconventional pairing. Above $\sim$1 GPa, a crossover from anisotropic to isotropic nodeless pairing is observed. Despite the different nature of charge order in the two doping regimes, the superconducting responses are remarkably similar, suggesting that the competition between superconductivity and charge order occurs on a local scale, largely independent of the long-range coherence of the charge-ordered state.
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All authors P. Kràl, S.S. Islam, Andrea N. Capa Salinas, J.N. Graham, O. Gerguri, A. Doll, J. Krieger, T.J. Hicken, G. Simutis, H. Luetkens, R. Khasanov, S.D. Wilson, Z. Guguchia

Materials Science · Cross-listed from cond-mat.supr-con

Correlated charge order intertwined with time-reversal symmetry-breaking nodal superconductivity in the dual flat band kagome superconductor CeRu$_{3}$Si$_{2}$

O. Gerguri, P. Kràl, M. Spitaler et al. (+19 more)

Kagome materials provide a powerful platform for exploring how flat electronic bands promote symmetry-breaking quantum states, yet studies have so far focused mainly on kagome-derived $d$-electron flat bands. In this paper, we introduce CeRu$_{3}$Si$_{2}$, a kagome superconductor in which our first-principles calculations show the coexistence of Ru $d$-orbital kagome flat bands and heavy-fermion flat bands derived from Ce$^{4+}$ $4f$-states. X-ray diffraction reveals a dominant 1/2 charge order with a much weaker 1/3 component persisting up to room temperature. Theoretical calculations further highlight the correlated nature of these charge-order states. Deep within the charge-ordered state, magnetoresistance emerges below 80 K and strengthens further below 30 K. Zero-field muon spin-rotation measurements show no time-reversal symmetry (TRS) breaking in the normal state, in contrast to LaRu$_{3}$Si$_{2}$ and YRu$_{3}$Si$_{2}$. However, an applied magnetic field induces weak magnetism. Across the $A$Ru$_{3}$Si$_{2}$ family ($A$ = La, Y, and Ce), the superconducting transition temperature $T_{\rm c}$ scales linearly with the onset temperature of normal-state TRS breaking $T_{\rm {TRSB}}$ and the magnitude of the field-induced magnetic response, revealing a direct positive correlation between normal-state symmetry breaking and superconductivity. Furthermore, we identify that CeRu$_{3}$Si$_{2}$ is the first 132-type kagome compound to host nodal superconductivity together with spontaneous internal magnetic fields, providing clear evidence for intrinsic TRS breaking in the superconducting state. These results establish CeRu$_{3}$Si$_{2}$ as a unique platform where intertwined kagome $d$- and heavy fermion $f$-electron flat bands generate a rich hierarchy of electronic orders.
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All authors O. Gerguri, P. Kràl, M. Spitaler, M. Salamin, J.N. Graham, A. Doll, I. Biało, I. Plokhikh, J. Krieger, T.J. Hicken, J. Oppliger, L. Martinelli, A. Steppke, N. Shepelin, R. Khasanov, M.v. Zimmermann, B. Monserrat, H. Luetkens, J. Chang, F.O. von Rohr, Sun-Woo Kim, Z. Guguchia

Materials Science

Spin waves and instabilities in the collinear four component antiferromagnetic materials

Pavel A. Andreev

The small amplitude perturbations of spins are considered in the four component antiferromagnetic materials with the equilibrium state of form up-up-down-down (uniaxial samples). Other configurations for the four component antiferromagnetic materials and two component antiferromagnetic materials are briefly considered for the comparison with main regime. Dispersion dependencies of two spin waves existing in the system are found if equilibrium spins are parallel to the anisotropy axis. Dispersion equation leading to a possibility of four spin waves is derived if equilibrium spins are perpendicular to the anisotropy axis. It is found that at least one solution has negative frequency square for all possible modules and signs of the anisotropy constants. Calculations are made for the one dimensional chain of classical spins in the approximation of the nearest neighbours interaction. Next, we also addressed the nearest neighbours interaction approximation in the limit of the continuous medium (for the Landau–Lifshitz–Gilbert equation). Mostly applied form of the Landau–Lifshitz–Gilbert equation goes beyond the nearest neighbours interaction approximation. The difference is described. Required assumptions are described.
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Materials Science

Chemical Medium-Range Order Enables Stoichiometric Rigidity

Kejun Liu

Maxwell counting predicts an isostatic threshold at $\langle r\rangle = 2.4$ for covalent network glasses, but which structural correlations actually produce rigidity near this point is still unclear. In this work, we test four candidates: enthalpic stress, chemical defects, geometric interlocking, and medium-range order (MRO). We use a locally tree-like configuration model as a zero-MRO baseline and apply perturbations to test each candidate. We find that (i) enthalpic stress delays rigidity rather than enabling it; (ii) chemical defects require fractions ($\sim$40%) far above experimental values ($\sim$16% in GeSe$_2$); (iii) geometric linking density does not govern the threshold location, which is instead set by loop-induced redundancy; and (iv) only phenomenological MRO proxies recover rigidity at experimentally accessible strengths. Consequently, chalcogenide intermediate-phase data and amorphous SiO$_2$ ring statistics positively implicate chemical MRO, while DNA spatial networks independently rule out pure geometric entanglement. We conclude that rigidity near the Maxwell threshold requires chemistry-specific correlations beyond pure connectivity.
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Materials Science

Identification and Prediction of Photoplasticity in Semiconductors Using Feature Engineering and Machine learning

Huicong Chen, Mingqiang Li, Zheyuan Ji et al. (+1 more)

Photoplasticity, the light-induced change in plastic deformation, plays a pivotal role in the mechanical durability and manufacturing of semiconductor materials. Yet, its governing mechanisms remain incompletely understood, owing to the interplay of coupled multiphysics factors. Here, we conduct high-throughput nanoindentation measurements to compile a dataset of paired hardness values in dark and light conditions. Then, we engineer physics-informed descriptors spanning electrical, mechanical, and optical properties, and identify the ten most informative features, including bandgap, breakdown field, and refractive index, to enable an interpretable machine learning framework that yields transferable design rules for light-tunable semiconductor mechanics. By identifying and predicting photoplasticity in semiconductors, this work provides a practical pathway for extracting mechanism-linked, transferable guidelines to engineer light-responsive mechanical behavior in semiconductor materials and devices.
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All authors Huicong Chen, Mingqiang Li, Zheyuan Ji, Yu Zou

Materials Science

Alloying Controlled Tuning of Interfacial Spin Orbit Interaction and Magnetic Damping in Crystalline FeCo Alloys

Hongrui Lao, Matthias Kronseder, Zhe Yuan et al. (+5 more)

The discovery of intrinsic spin orbit fields in noncentrosymmetric ferromagnets has attracted considerable interest for both fundamental studies and technological applications. However, once such materials are synthesized, the strength of the spin orbit fields is difficult to tune because it is primarily a bulk property. Here, we demonstrate that the interfacial spin orbit interaction (SOI) in single crystalline FeCo thin films grown on GaAs(001) can be continuously tuned via alloying. Using spin orbit ferromagnetic resonance, we find that the Lande g factor, the Gilbert damping (alpha), and the interfacial spin orbit fields exhibit a common nonmonotonic dependence on Co concentration. A pronounced minimum occurs near x ~ 0.2 where an ultra low damping alpha ~ 0.0015 is achieved. Furthermore, we observe linear scaling between alpha and (g-2)^2, establishing a direct correlation between interfacial SOI and magnetic relaxation. These results identify alloying as an effective knob to engineer interfacial SOI and damping in single crystalline ferromagnet semiconductor heterostructures.
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All authors Hongrui Lao, Matthias Kronseder, Zhe Yuan, Thomas Narr, Thomas N. G. Meier, Nadine Mundigl, Christian H. Back, Lin Chen

Materials Science

Current-tunable room temperature ferromagnetism and current-driven phase transitions

Jianping Guo, Peng Rao, Xinhao Huang et al. (+9 more)

It is generally assumed that the application of a charge-current in ferromagnetic metals suppresses their ferromagnetic order through trivial Joule heating. Here, we demonstrate that a charge current can instead enhance magnetic ordering. Using a WTe2/Fe3Ge2Te (FGT) stack as a model system, we show that a charge current flowing in WTe2 controls the ferromagnetic properties and magnetic phase transition of the adjacent FGT via a current-induced effective magnetic-field arising from orbital magnetization. Remarkably, the charge current drives a substantial enhancement of the Curie temperature, boosting it well above room temperature. Furthermore, we show that the charge-current enables controlled tuning of the phase transitions in FGT, which confirms the scaling behaviour of a ferromagnet-paramagnet phase transition. This work provides a pathway for integrating two-dimensional ferromagnets into spintronic functionalities at technologically relevant temperatures and for exploring novel current-driven phenomena in ferromagnetic systems.
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All authors Jianping Guo, Peng Rao, Xinhao Huang, Tailai Xu, Yuxuan Guo, Jian Shao, Cheng Sun, Anton Orekhov, Thomas N. G. Meier, Johannes Knolle, Christian H. Back, Lin Chen

Materials Science

Low-scaling GW calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework

Min-Ye Zhang, Peize Lin, Rong Shi et al. (+1 more)

The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational cost. The rate-limiting steps in a typical $GW$ implementation are the evaluation of the polarization function under the random phase approximation (RPA) and the evaluation of the $GW$ self-energy, both of which have a canonical $O(N^4)$ scaling with $N$ being the system size. The conventional space-time algorithm within the plane-wave basis sets reduces the scaling from $O(N^4)$ to $O(N^3)$, albeit with a large prefactor and increased memory cost. Here, we present a space-time algorithm within the numerical atomic orbital (NAO) basis-set framework, for which the evaluation of the polarization function and self-energy is formally reduced to $O(N^2)$ or better with respect to system size. This is achieved by computing these quantities in real space, where low-scaling algorithms can be formulated by leveraging the localized resolution of identity (LRI) technique. The resulting NAO-based, LRI-enhanced space-time $GW$ algorithm has been implemented in the LibRPA library interfaced with the FHI-aims code package. Benchmark calculations for crystalline solids show that the low-scaling implementation yields quasi-particle energies in close agreement with the conventional $O(N^4)$ k-space formalism previously implemented in FHI-aims. For the systems studied here, the observed overall scaling is substantially reduced relative to the canonical approach, and the low-scaling implementation becomes advantageous already for systems containing fewer than 100 atoms.
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All authors Min-Ye Zhang, Peize Lin, Rong Shi, Xinguo Ren

Materials Science

Designing dislocation-driven polar vortex networks in twisted perovskites

William Sandholt, Nicolas Gauquelin, John Mangeri et al. (+21 more)

Twisting two atomic layers produces a geometric moire pattern, but bonding-induced interfacial reconstruction fundamentally transforms this into an ordered dislocation network - a distinction obscured in weakly-bonded van der Waals systems. Although in-plane topological vortex nanostructures arising from twisting-induced lateral strain modulation have been linked to periodic moire patterns in freestanding perovskite layers and 2D bilayers, their coupling to the interfacial dislocation network in twisted layers remains unresolved. Here we demonstrate that twisting freestanding SrTiO3 layers undergo interfacial reconstruction into a network of screw dislocations, accompanied by the emergence of in-plane topological vortices. Unlike in previous reports, these vortices are associated with the periodicity of the dislocation network rather than with geometric moire patterns. Four-dimensional scanning transmission electron microscopy (4D-STEM) reveals long-range ordered vortex-antivortex arrays with nearly continuous polarisation rotation. A machine-learning interatomic potential, trained on first-principles calculations, together with phase-field modelling, confirms that competing strains within the dislocation network stabilize polar vortex-antivortex pairs and drive the emergence of an electronic superlattice with a well-defined periodicity. Our results establish twist-controlled dislocation networks as a new and versatile route to designing local polar and electronic structures in oxide materials.
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All authors William Sandholt, Nicolas Gauquelin, John Mangeri, Edwin Dollekamp, Gyanendra Panchal, Tamazouzt Chennit, Annick De Backer, Arno Annys, Nikolas Vitaliti, Andrea Roberto Insinga, Jonas Mejlby Hansen, Rajesh Mandal, Davi R. Rodrigues, Sandra van Aert, Katja I. Wurster, Arghya Bhowmik, Ivano E. Castelli, Søren B. Simonsen, Thomas S. Jespersen, Richard D. James, Bharat Jalan, Jo Verbeeck, Juan Maria Garcia Lastra, Nini Pryds

Materials Science

The switching of bipolar and unipolar magnetostriction in polycrystalline ZnO film

Suman Guchhait, Saumen Chaudhuri and A. K. Das

We report the investigation of magnetostrictive property of polycrystalline ZnO film at room temperature on rotating a magnetic field in the plane of the film from 0 deg to 90 deg by an indigenously developed optical cantilever beam magnetometer (CBM) setup. In this study, the film exhibits bipolar (tensile & compressive) and unipolar (tensile/compressive) nature of magnetostriction with the angle of rotation of in-plane magnetic field. Moreover, we observe switching behavior of bipolar and unipolar magnetostriction as the applied field is rotated in the plane of the film. The switching of magnetostriction is attributed to the crystal anisotropy of the material. The appearance of bipolar and unipolar magnetostriction has made the ZnO film a suitable candidate for the fabrication of sensors as well as actuators applicable in micro and nano-electronic devices.
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