Materials Science · Cross-listed from physics.app-ph
Capacitive Pixelated CMOS Electronic Nose
M. A. Basyooni-M. Kabatas, Tao Shen, Kai Betlem et al. (+5 more)
Although some of the human senses can nowadays be replaced by low-cost electronic sensors such as microphones and image sensors, a compact low-cost electronic nose (E-nose) remains elusive. In this work, an E-nose is presented that can capacitively detect volatile organic compounds (VOCs). The E-nose consists of an array of 1024 capacitive microelectrodes on a complementary metal-
oxide-
semiconductor (CMOS) chip, functionalized by inkjet printing. The pixels are coated with a UV-curable ink and metal-organic frameworks (MOFs: ZIF-8, MIL-101(Cr), MIL-140A) to create chemically diverse microdomains that generate gas-specific response patterns through adsorption-driven dielectric loading. ZIF-8 exhibits the highest response to 2-butanone, whereas the UV-curable layer responds most strongly to toluene; both show low cross-sensitivity to water vapor, enabling operation under humid conditions. After calibration in pure gases, reproducible responses to controlled binary mixtures of toluene and 2-butanone are observed. The device operates at low power, combines a large 1024-pixel array with CMOS integration, and offers application-specific functionalization by inkjet printing, providing both low cost and versatility. By further extending the range of functionalization materials, the E-nose can be applied to analyze a wide variety of gases, with potential applications in safety monitoring, health, agriculture, and robotics.
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All authors M. A. Basyooni-M. Kabatas, Tao Shen, Kai Betlem, Chunyu Huang, Monique A. van der Veen, Frans Widdershoven, Murali K. Ghatkesar, Peter G. Steeneken
Materials Science · Cross-listed from cs.DB
optimade-maker: Automated generation of interoperable materials APIs from static datasets
Kristjan Eimre, Matthew L. Evans, Bud Macaulay et al. (+5 more)
Atomistic structural data are central to materials science, condensed matter physics, and chemistry, and are increasingly digitised across diverse repositories and databases. Interoperable access to these heterogeneous data sources enables reusable clients and tools, and is essential for cross-database analyses and data-driven materials discovery. Toward this aim, the OPTIMADE (Open Databases Integration for Materials Design) specification defines a standard REST API for atomistic structures and related properties. However, deploying and maintaining compliant services remains technically demanding and poses a significant barrier for many data providers. Here, we present optimade-maker, a lightweight toolkit for the automated generation of OPTIMADE-compliant APIs directly from raw atomistic structure and property data. The toolkit supports a wide range of raw
datasets, enables conversion to a standardised OPTIMADE data representation, and allows for rapid deployment of APIs in both local and production environments. We further demonstrate it through an automated service on the Materials Cloud Archive, which automatically creates and publishes OPTIMADE APIs for contributed
datasets, enabling immediate discoverability and interoperability. In addition, we implement data transformation pipelines for the Cambridge Structural Database (CSD) and the Inorganic
Crystal Structure Database (ICSD), enabling unified access to these curated resources through the OPTIMADE framework. By lowering the technical barriers to interoperable data publication, optimade-maker represents an important step toward a scalable, FAIR materials data ecosystem integrating both community-contributed and curated databases.
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All authors Kristjan Eimre, Matthew L. Evans, Bud Macaulay, Xing Wang, Jusong Yu, Nicola Marzari, Gian-Marco Rignanese, Giovanni Pizzi
Materials Science · Cross-listed from cond-mat.soft
Gaussian Process Regression-based Knowledge Distillation Framework for Simultaneous Prediction of Physical and Mechanical Properties of Epoxy Polymers
Sindu B.S. and Jan Hamaekers
Epoxy
polymers are widely used due to their multifunctional properties, but machine learning (ML) applications remain limited owing to their complex 3D molecular structure, multi-component nature, and lack of curated
datasets. Existing ML studies are largely restricted to simulation data, specific properties, or narrow constituent ranges. To address these limitations, we developed an informed Gaussian Process Regression-based Knowledge
Distillation (GPR-KD) framework for predicting multiple physical (glass transition temperature, density) and mechanical properties (elastic modulus, tensile strength, compressive strength, flexural strength, fracture energy, adhesive strength) of thermoset epoxy
polymers. The model was trained on experimental literature data covering diverse monomer classes (9 resins, 40 hardeners). Individual GPR models serve as teacher models capturing nonlinear feature-property relationships, while a unified neural network student model learns distilled knowledge across all properties simultaneously. By encoding the target property as an input feature, the student model leverages cross-property correlations. Molecular-level descriptors extracted from SMILES representations using RDKit create a physics-informed model. The framework combines GPR interpretability and robustness with deep learning scalability and generalization. Comparative analysis demonstrates superior prediction accuracy over conventional ML models. Simultaneous multi-property prediction further improves accuracy through information sharing across correlated properties. The proposed framework enables accelerated design of novel epoxy
polymers with tailored properties.
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Materials Science
Ferroaxial magnets: time-reversal-even mirror symmetry violation from spin order
Hikaru Watanabe, Yue Yu, Jin Matsuda et al. (+2 more)
We investigate ferroaxial magnets, a new class of
spin-order-driven multiferroic magnets in which
magnetic ordering induces mirror-
symmetry breaking while preserving both time-reversal and spatial-inversion
symmetries. These systems exhibit a ferromagnet-like axial anisotropy that allows optical control of the ferroaxial polarization, while their macroscopic time-reversal
symmetry makes them attractive for
antiferromagnetic spintronics. Using
spin crystallographic group analysis, we identify the candidate materials and the nonrelativistic ferroaxial nature stemming from the strong exchange splitting of magnets. Furthermore, a
symmetry-based identification shows
magnetic materials that host ferroaxial order and metallic conductivity, realizing the ferroaxial metal state that undergoes a ferroaxial phase transition while remaining metallic. As a direct probe for the ferroaxial metal, we propose a third-order nonlinear
Hall effect originating from the transverse coupling between the electric field and Berry
curvature dipole mediated by the ferroaxial anisotropy. Our results establish ferroaxial magnets as a platform for nonrelativistic multiferroicity and spintronic applications.
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All authors Hikaru Watanabe, Yue Yu, Jin Matsuda, Daniel F. Agterberg, Ryotaro Arita
Materials Science
Xe gas bubble re-solution in U-10Mo nuclear fuel
ATM Jahid Hasan, Linu Malakkal, Mathew Swisher et al. (+1 more)
The U.S. High-Performance Research Reactor program aims to convert high-power research reactors from highly enriched uranium to low-enriched uranium using a monolithic U-10Mo fuel design. A critical aspect of U-10Mo fuel performance is fission gas bubble behavior. These bubbles grow by trapping gas atoms (particularly Xe) but can disintegrate via irradiation-induced "re-solution". The interplay between the trapping and re-solution rates governs bubble
evolution, impacting fuel performance and safety. In this study, binary collision approximation (BCA) and molecular dynamics (MD) simulations were performed to quantify the Xe gas bubble re-solution rate in U-10Mo fuel. First, the energy loss of fission fragments (FFs) through electronic and
nuclear stopping was evaluated. The effect of electronic stopping on re-solution was then analyzed using MD simulations coupled with the two-temperature model. Results indicate that thermal spikes generated by electronic stopping do not contribute to gas bubble re-solution in U-10Mo. To quantify re-solution due to
nuclear stopping, BCA simulations of FFs in U-10Mo were performed to obtain the average FF incidence probability, energy, and angle as a function of distance from the FF origin. Subsequent simulations assessed FF–bubble interactions in U-10Mo for different FF energies and bubble radii. From these analyses, an overall re-solution rate $b$ was calculated at
equilibrium bubble pressure per unit fission rate density, yielding values ranging from $4.4 \times 10^{-26}$ m$^3$/fission for the largest bubbles to $8.8 \times 10^{-25}$ m$^3$/fission for the smallest. The effect of bubble pressure on the re-solution rate was also evaluated, revealing an inverse relationship between the two.
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All authors ATM Jahid Hasan, Linu Malakkal, Mathew Swisher, Benjamin Beeler
Materials Science · Cross-listed from cond-mat.soft
The landscape of instabilities versus shear angle in simulations
Chloe W. Lindeman and Sidney R. Nagel
We argue that, in order to appreciate fully how disordered solids fail under sufficiently large strains or thermal noise, a material should be regarded as a network of potentially interacting instabilities occurring along different directions of forcing. We develop a tool for simulations with periodic boundary conditions that allows strains to be applied at a continuously variable angle, $\theta$. This reveals an underlying landscape which consists of lines of instabilities in two dimensions. A modified polar plot provides a visualization of this strain landscape while also allowing a graphic measure of an instability's quadrupolar structure. Many lines persist over a broad angular range of applied strain; some pass through one another; others change continuously with angle or end by smoothly decreasing their magnitudes to zero. Appropriate paths through phase space allow instabilities to be circumvented and hence avoided entirely. We explain this by examining hysterons, i.e., instabilities that undo themselves upon reversing shear direction, and show that as the end of an instability line is approached, the separation between the forward and backward instabilities vanishes.
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Materials Science
Structural flexibility dictates reactivity of single-atom catalysts
Jakub Planer, Dominik Hrůza, Tadeáš Lesovský et al. (+3 more)
Unravelling the origins of single-atom catalyst reactivity is a central challenge in heterogeneous catalysis research. A key question is whether the activity arises solely from atomic isolation or from distinct structural and electronic configurations of the single atoms. Here, we use precisely defined Fe-N$_3$ and Fe-N$_4$ model catalyst sites synthesized on an inert support to quantify the effect of coordination geometry on chemical reactivity. Both the Fe-N$_3$ and Fe-N$_4$ models have the same electronic configuration (high-
spin Fe$^{2+}$ with S=2), and even their d-orbital occupancies and positions with respect to
Fermi level are almost identical. Despite this electronic similarity, the adsorption energy of CO differs by more than 0.6 eV between the Fe-N$_3$ and Fe-N$_4$ sites, as indicated by density functional theory computations and confirmed by atomically-resolved scanning tunneling microscopy experiments. We trace this reactivity difference to the structural flexibility of the Fe-N$_3$ sites, which allows strengthening of the Fe 3d$_{xz/yz}$-CO 2${\pi}$* back-bonding by lifting the Fe atom from the -N$_3$ plane. These results demonstrate that coordination geometry plays a crucial role in defining the reactivity of single-atom catalysts, and that such effects cannot be predicted by analysis of the sites' electronic structures alone.
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All authors Jakub Planer, Dominik Hrůza, Tadeáš Lesovský, Ayesha Jabeen, Jan Čechal, Zdeněk Jakub
Materials Science
First-principles study of doping influence on twin formation in Ni-Mn-Ga nonmodulated martensite
Petr Šesták, Martin Heczko, Ladislav Straka et al. (+2 more)
We investigate how chemical substitution reshapes the energetics of twin formation in non-modulated (NM) Ni-Mn-Ga martensite. Using density functional theory, we compute generalized planar fault energy (GPFE) curves for the $(101)[10\bar{1}]$ shear system in stoichiometric Ni$_{2}$MnGa and in a set of doped supercells containing Cu, Co, Fe, or Zn on different sublattices. The GPFE landscape is used as a microscopic descriptor of twinning behavior: the first barrier reflects intrinsic stacking-fault formation (twin nucleation), whereas subsequent barriers govern twin thickening and boundary motion. We find that the impact of dopants is strongly site dependent. Substitutions Cu$\rightarrow$Mn, Cu$\rightarrow$Ni, Co$\rightarrow$Ni, and Zn$\rightarrow$Mn lower the nucleation barrier and generally soften the GPFE profile, indicating more favorable conditions for twin formation and propagation; these cases also correlate with a reduced tetragonality $c/a$, which implies a smaller twinning shear and a reduced energetic cost of twin formation. In contrast, Cu$\rightarrow$Ga, Co$\rightarrow$Mn, Co$\rightarrow$Ga, Fe$\rightarrow$Ga, and Zn$\rightarrow$Ga increase GPFE barriers and hinder twinning, even though such substitutions are often used to enhance martensite stability and raise $T_{m}$. Fe$\rightarrow$Mn leaves barrier heights largely unchanged, while Fe$\rightarrow$Ni produces an anomalous GPFE response indicative of unstable twin configurations. Finally, inspired by the nanotwinning characterization of 10M/14M modulation, we link the depth of the two-layer nanotwin minimum to modulation stability. The substitutions Fe$\rightarrow$Mn, Cu$\rightarrow$Ni, and Zn$\rightarrow$Mn result in a lower energy minimum compared to the structure without the double-layered twin. The other studied substitutions favor the twin-free NM structure.
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All authors Petr Šesták, Martin Heczko, Ladislav Straka, Alexei Sozinov, Martin Zelený
Materials Science · Cross-listed from quant-ph
Absence of Charge Offset Drift in a Transmon Qubit
Adria Rospars, Hector Hutin, Yannick Seis et al. (+8 more)
Superconducting
quantum circuits are sensitive to their electrostatic environment: uncontrolled charges accumulating on the electrodes of a Josephson junction shift the energy levels of a
qubit, perturbing its operation and restricting their design. This effect is captured by a single parameter - the charge offset - whose slow, unpredictable drift has proven difficult to eliminate in practice. Here, we report a tantalum-based transmon
qubit in which the charge offset remains pinned at zero over nearly three months of measurements, including two thermal cycles, with no observable compromise to the
qubit lifetime. This exceptional stability disappears in later cooldowns, indicating a fragile mechanism at play. We attribute it to the inductance of a thin superconducting layer inadvertently formed in parallel with the Josephson junction during fabrication. X-ray surface spectroscopy suggests this layer arises from an incomplete wet-etch of tantalum on sapphire. Deliberately engineering such a layer offers a route to eliminating charge-offset drift in superconducting
circuits more broadly.
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All authors Adria Rospars, Hector Hutin, Yannick Seis, Cristóbal Lledó, Réouven Assouly, Romain Cazali, Rémy Dassonneville, Ambroise Peugeot, Alexandre Blais, Audrey Bienfait, Benjamin Huard
Materials Science
Optimal Experimental Design for Reliable Learning of History-Dependent Constitutive Laws
Kaushik Bhattacharya, Lianghao Cao and Andrew Stuart
History-dependent constitutive models serve as macroscopic closures for the aggregated effects of micromechanics. Their parameters are typically learned from experimental data. With a limited experimental budget, eliciting the full range of responses needed to characterize the constitutive relation can be difficult. As a result, the data can be well explained by a range of parameter choices, leading to parameter estimates that are uncertain or unreliable. To address this issue, we propose a
Bayesian optimal experimental design framework to quantify, interpret, and maximize the utility of experimental designs for reliable learning of history-dependent constitutive models. In this framework, the design utility is defined as the expected reduction in parametric uncertainty or the expected information gain. This enables in silico design optimization using simulated data and reduces the cost of physical experiments for reliable parameter identification. We introduce two approximations that make this framework practical for advanced material testing with expensive forward models and high-dimensional data: (i) a Gaussian approximation of the expected information gain, and (ii) a surrogate approximation of the Fisher information
matrix. The former enables efficient design optimization and interpretation, while the latter extends this approach to batched design optimization by amortizing the cost of repeated utility evaluations. Our numerical studies of uniaxial tests for viscoelastic solids show that optimized specimen geometries and loading paths yield image and force data that significantly improve parameter identifiability relative to random designs, especially for parameters associated with
memory effects.
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Materials Science
Theory of orientation averaging in X-ray spectroscopies: understanding polarization dependence in a Cartesian tensor approach
Sihan Zhang, Oana Bunău, Marius Retegan et al. (+1 more)
X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) are powerful probes of electronic structure owing to their chemical and orbital selectivity. For powder samples, however, interpreting RIXS spectral intensities remains challenging as the measured signal is an average over all orientations. Existing theoretical treatments rely largely on spherical-tensor formalisms, which often involve complex derivations and case-specific analyses. Meanwhile, recent advances in
quantum-chemistry methods have made the evaluation of transition tensors in Cartesian coordinates both accurate and straightforward. Here, we present a general theoretical framework that translates Cartesian transition tensors into physically meaningful, orientation-averaged intensities for powder samples. The formalism allows predicting angular and polarization dependences ab initio for both XAS and RIXS and is extendable to other spectroscopies. The resulting predictions show excellent agreement with RIXS experimental data at the Ce L$_3$ edge.
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All authors Sihan Zhang, Oana Bunău, Marius Retegan, Pieter Glatzel
Materials Science · Cross-listed from cond-mat.str-el
Electronic correlations and dynamical screening with ab initio quantum embedding
Chia-Nan Yeh, Francesco Petocchi, Alexander Hampel et al. (+4 more)
First-principles descriptions of correlated
quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT that combines nonlocal effects at the $GW$ level with a non-perturbative treatment of local correlations within extended dynamical mean-field theory (EDMFT), while providing a controlled double-counting prescription. Crucially, self-consistency in both the Green's function and the dynamically screened interaction is essential to achieve a consistent description of screening processes across energy scales. The efficient computation of this self-consistent solution is enabled here by compressing two-particle correlation functions using interpolative separable density fitting (ISDF). Applying the scheme to the Mott
insulator SrMnO$_3$ and the correlated metal LaNiO$_3$, we show that full self-consistency resolves the overscreening inherent to constrained-RPA approaches. By suppressing spurious low-energy screening channels, a Mott-insulating state in quantitative agreement with experiment is obtained for SrMnO$_3$. These results establish fully self-consistent $GW$+EDMFT as a predictive ab initio framework for strongly correlated
quantum materials.
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All authors Chia-Nan Yeh, Francesco Petocchi, Alexander Hampel, Philipp Werner, Olivier Parcollet, Antoine Georges, Miguel Morales
Materials Science · Cross-listed from cond-mat.str-el
Intrinsic longitudinal spin-conductivity from ferroaxial spin-symmetry breaking
Yue Yu, Jin Matsuda, Hikaru Watanabe et al. (+2 more)
The interplay of
antiferromagnetic order, momentum-dependent Bloch
spin-splitting, time-reversal (T), and parity (P)
symmetries in non-relativistic systems has emerged as a central theme for spintronics. Two well-known examples are P-preserving and T-violating altermagnets and P-violating and T-preserving odd-parity magnets. Here we examine a class of coplanar AFMs with a translation invariant vector
spin chiral (VSC) order that preserves both P and T
symmetries but breaks the non-relativistic
spin-rotational invariance. Naively, such a VSC order is not expected to exhibit unusual phenomena. Here we show that the
spin-rotational
symmetry breaking generated by this VSC order can take on multiple forms, including ferroaxial
symmetry breaking. We further show that these states allow for non-relativistic and non-dissipative purely longitudinal (or purely transverse)
spin-conductivities. These states also allow the generation of non-relativistic altermagnetic
spin-splittings through circularly polarized light. We identify 16 candidate materials in the Magndata database for which our theory is applicable and provide effective microscopic models and DFT-based results that highlight the large emergent
spin conductivities.
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All authors Yue Yu, Jin Matsuda, Hikaru Watanabe, Ryotaro Arita, Daniel F. Agterberg
Materials Science · Cross-listed from hep-ph
All-electron dark matter-electron scattering with random-phase approximation dielectric screening and local field effects
Cyrus Dreyer, Rouven Essig, Marivi Fernandez-Serra et al. (+2 more)
Accurate predictions for dark matter-electron scattering in solids require an all-electron treatment together with a faithful description of dielectric screening beyond simple approximations. In particular, local field effects, arising from microscopic inhomogeneities of the electronic response, can significantly modify scattering rates across relevant momentum and energy scales. We present an all-electron framework for computing dark matter-electron scattering rates that incorporates dielectric screening at the random-phase approximation (RPA) level, including local field effects. Using crystalline silicon as a
benchmark, we show that local field effects play an important role both at large momentum transfers, spanning multiple Brillouin zones, and at low momentum near the plasmon resonance. We compute electron
recoil spectra and projected sensitivities for non-relativistic
halo dark matter and for boosted dark matter or other dark-sector particles, which are sensitive to the impact of local field effects in these high and low momentum regimes, respectively. We further present RPA dielectric functions including local field effects for Ge, GaAs, SiC, and diamond, enabling a systematic comparison across target materials. These developments are implemented in the open source code QCDark2.
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All authors Cyrus Dreyer, Rouven Essig, Marivi Fernandez-Serra, Megan Hott, Aman Singal
Materials Science
Emergent Anomalous Hall Effect from Surface States in the Altermagnet MnTe Thin Films
Yufei Zhao, Saswata Mandal, Chao-Xing Liu et al. (+1 more)
Transport measurements on thin films of the prototypical altermagnet MnTe have reported conflicting phenomena of anomalous
Hall effects (AHE), including opposite signs and thickness-independent resistivity. Here we resolve these discrepancies by separating bulk and surface contributions to the AHE for different
crystal terminations. Using first-principles calculations and
symmetry-based effective models, we show that although the bulk hosts a characteristic $g$-wave
Fermi surface, surface states within the bulk gap acquire a ferromagnet-like
spin polarization and dominate the AHE at experimentally relevant
Fermi energies. While the surface magnetization follows the surface
spin sublattice, the resulting AHE is uniquely determined by the bulk Néel order for a given termination. Both bulk and surface contributions are closely linked to a small but finite out-of-plane orbital magnetization. Incorporating realistic interfacial chemistry further reveals that a Te capping layer can reverse the surface AHE sign relative to that on an InP substrate. Our results establish a microscopic framework for interpreting and engineering AHE responses in altermagnetic thin films through interface design.
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All authors Yufei Zhao, Saswata Mandal, Chao-Xing Liu, Binghai Yan
Materials Science
A textured polar phase in strained SrTiO3
Huaiyu Hugo Wang, Ernesto Flores, Jade Stanton et al. (+11 more)
Quantum materials can harbour hidden phases whose microscopic structures differ from conventional ordered states while reproducing their macroscopic signatures, making them easy to miss. Strontium titanate is a longstanding puzzle of this kind: on cooling it shows every hallmark of an incipient ferroelectric, yet never orders, and is usually described as a
quantum paraelectric in which fluctuations suppress ferroelectricity. Here we combine uniaxial strain, single-cycle terahertz excitation and femtosecond x-ray scattering to measure the polar collective modes of strontium titanate as a function of momentum and strain. Under modest tensile strain, we observe a new vibrational mode that emerges not at the Brillouin zone centre, as a ferroelectric transition would require, but at finite wavevector, identifying the ordered state as a polar texture on nanometre length scales rather than a uniform ferroelectric. Unstrained
quantum paraelectric strontium titanate is then naturally understood as the disordered precursor of this textured phase, offering a resolution to a decades-old puzzle and illustrating how finite-momentum collective excitations can unmask hidden phases in
quantum materials.
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All authors Huaiyu Hugo Wang, Ernesto Flores, Jade Stanton, Gal Orenstein, Peter R. Miedaner, Laura Foglia, Maya Martinez, David A. Reis, Roman Mankowsky, Mathias Sander, Henrik Lemke, Serhane Zerdane, Keith A. Nelson, Mariano Trigo
Materials Science · Cross-listed from cond-mat.mes-hall
Persistent altermagnetism
Warlley H. Campos, F. C. Fobasso Mbognou, Anna Birk Hellenes et al. (+4 more)
Persistent
spin textures with collinear
spin polarization are promising platforms for spintronics applications. However, their typically relativistic
spin-orbit origin leads to weak
spin splittings and fragile
spin coherence. Here, we demonstrate a previously overlooked class of robust collinear
spin polarization protected by mirror
symmetry in combination with a strong exchange-driven altermagnetic order, which persists even in the presence of
spin-orbit coupling. By combining first-principles calculations with a systematic classification of
spin and
magnetic layer groups, we identify this phenomenon-termed persistent altermagnetic
spin polarization (PASP)-to occur in 158
spin layer groups and in representative materials including metallic V$_2$Te$_2$O, insulating La$_2$CuO$_4$, and semiconducting VSI$_2$. Furthermore, we theoretically demonstrate that PASP is ferroelectrically switchable in VSI$_2$. Finally, we show that this PASP switching can lead to large changes in
spin-filtering conductance in a model all-altermagnetic junction. Our results open the possibility of employing PASP in all-altermagnetic
magnetic memory and
spin-transistor devices and establish universal principles of altermagnetism in
spin-orbit-coupled monolayers.
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All authors Warlley H. Campos, F. C. Fobasso Mbognou, Anna Birk Hellenes, Joseph Poata, Taikang Chen, Jan Priessnitz, Libor Šmejkal
Materials Science
A blended approach for evolving phase fields using peridynamics: Cyclic loading in quasi-brittle fracture
Hayden Bromley and Robert Lipton
A field theory is presented for predicting damage and fracture in quasi brittle materials. It is an expression of Newton's second law for an elastic-plactic continuum. The theory satisfies energy balance, with positive energy dissipation rate in accordance with the laws of thermodynamics. The formulation delivers a mesh free method for predicting crack patterns in quasi-brittle media and simulations show quantitative and qualitative agreement with experiments, including hysteresis and damage associated with three-point bending tests on concrete and size effects for quasi-brittle materials. We conduct numerical experiments exhibiting the competition between plastic yield strength and Griffith strength on fracture nucleation. This work has appeared in the Journal of the Mechanics and Physics of Solids, 216 (2026).
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Materials Science
Proof-Carrying Materials: Falsifiable Safety Certificates for Machine-Learned Interatomic Potentials
Abhinaba Basu and Pavan Chakraborty
Machine-learned interatomic potentials (MLIPs) are deployed for high-throughput materials screening without formal reliability guarantees. We show that a single MLIP used as a stability filter misses 93% of density functional theory (DFT)-stable materials (recall 0.07) on a 25,000-material
benchmark. Proof-Carrying Materials (PCM) closes this gap through three stages:
adversarial falsification across compositional space, bootstrap envelope refinement with 95% confidence intervals, and Lean 4 formal certification.
Auditing CHGNet, TensorNet and MACE reveals architecture-specific blind spots with near-zero pairwise error correlations (r <= 0.13; n = 5,000), confirmed by independent
Quantum ESPRESSO validation (20/20 converged; median DFT/CHGNet force ratio 12x). A risk model trained on PCM-discovered features predicts failures on unseen materials (AUC-ROC = 0.938 +/- 0.004) and transfers across architectures (cross-MLIP AUC-ROC ~ 0.70; feature importance r = 0.877). In a thermoelectric screening case study, PCM-audited protocols discover 62 additional stable materials missed by single-MLIP screening - a 25% improvement in discovery yield.
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