Publications (55)
Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and effcient framework
Jose J. Plata, Demet Usanmaz, Pinku Nath +7
One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force con…
Accelerating Phase Field Simulations Through a Hybrid Adaptive Fourier Neural Operator with U-Net Backbone
Christophe Bonneville, Nathan Bieberdorf, Arun Hegde +4
Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying. For such liquid-metal dealloying (LMD) process, phase field models have been develop…
The Nature of Electron Transport and visible light absorption in Strontium Niobate -- A Plasmonic Water Splitter
Dongyang Wan, Yongliang Zhao, Yao Cai +16
Semiconductor compounds are widely used for water splitting applications, where photo-generated electron-hole pairs are exploited to induce catalysis. Recently, powders of a metall…
MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform
Yuan Chiang, Tobias Kreiman, Christine Zhang +11
Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and…
Free energy of grain boundary phases: Atomistic calculations for 5(310)[001] grain boundary in Cu
Rodrigo Freitas, Robert E. Rudd, Mark Asta +1
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic struct…
Pawpyseed: Perturbation-extrapolation band shifting corrections for point defect calculations
Kyle Bystrom, Danny Broberg, Shyam Dwaraknath +2
Significant progress has been made recently in the automation and standardization of ab initio point defect calculations. However, the task of developing, implementing, and benchma…
Solid-liquid interfacial premelting
Yang Yang, Mark Asta, Brian B. Laird
We report the observation of a premelting transition at chemically sharp solid-liquid interfaces using molecular-dynamics simulations. The transition is observed in the solid-Al/li…
High-Throughput Computational Screening of thermal conductivity, Debye temperature and Grüneisen parameter using a quasi-harmonic Debye Model
Cormac Toher, Jose J. Plata, Ohad Levy +4
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AG…
Kinetics of Crystallization and Orientational Ordering in Dipolar Particle Systems
Xian-Qi Xu, Brian B. Laird, Jeffrey J. Hoyt +2
The kinetic mechanisms underlying bottom-up assembly of colloidal particles have been widely investigated in efforts to control crystallization pathways and to direct growth into t…
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
Danny Broberg, Bharat Medasani, Nils Zimmermann +4
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion an…
Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions
Janosh Riebesell, Rhys E. A. Goodall, Philipp Benner +7
The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery,…
Segregation-induced phase transformations in grain boundaries
Timofey Frolov, Mark Asta, Yuri Mishin
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on…
Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system
Rodrigo Freitas, Timofey Frolov, Mark Asta
Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized…
Effects of applied strain on radiation damage generation in body-centered cubic iron
Benjamin Beeler, Mark Asta, Peter Hosemann +1
Radiation damage in body-centered cubic (BCC) Fe has been extensively studied by computer simulations to quantify effects of temperature, impinging particle energy, and the presenc…
Twin-Boundary Structural Phase Transitions in Elemental Titanium
Mohammad S. Hooshmand, Ruopeng Zhang, Yan Chong +5
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural…
Atomic evolution of hydrogen intercalation wave dynamics in palladium nanocrystals
Daewon Lee, Sam Oaks-Leaf, Sophia B. Betzler +8
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. D…
Extra electron reflections in concentrated alloys do not necessitate short-range order
Flynn Walsh, Mingwei Zhang, Robert O. Ritchie +2
In many concentrated alloys of current interest, the observation of diffuse superlattice intensities by transmission electron microscopy has been attributed to chemical short-range…
Theoretical antiferromagnetism of ordered face-centered cubic Cr-Ni alloys
Flynn Walsh, Robert O. Ritchie, Mark Asta
Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semi-local density-functional theory. The optimizat…
Nanocrystal Geometry Governs Phase Transformation Pathways in Palladium Hydride
Daewon Lee, Sam Oaks-Leaf, Hyeonjong Ma +14
Pathways and structural dynamics of phase transformations impact performance of materials in energy and information storage technologies. Palladium hydride () nanoc…
Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids
Jun Ding, Evan Ma, Mark Asta +1
Using molecular dynamics simulations, we have studied the atomic correlations characterizing the second peak in the radial distribution function (RDF) of metallic glasses and liqui…
Electrochemically induced switching from antiferromagnetic spin-chain to frustrated spin-glass state in maple-leaf lattice Na2Mn3O7
Corson Chao, Shivani Srivastava, Ming Lei +9
We report the electrochemical tuning of magnetic properties in the Na2Mn3O7 maple-leaf lattice (MLL) through ion deintercalation, revealing a switch from the 1D antiferromagnetic (…
Verification of Short-Range Order and Its Impact on the Properties of the CrCoNi Medium Entropy Alloy
Ruopeng Zhang, Shiteng Zhao, Jun Ding +6
Traditional metallic alloys are mixtures of elements where the atoms of minority species tend to distribute randomly if they are below their solubility limit, or lead to the format…
Simulation of ion track ranges in uranium oxide
Byoungseon Jeon, Mark Asta, Steven M. Valone +1
Direct comparisons between statistically sound simulations of ion-tracks and published experimental measurements of range densities of iodine implants in uranium dioxide have been…
Extrapolating Phase-Field Simulations in Space and Time with Purely Convolutional Architectures
Christophe Bonneville, Nathan Bieberdorf, Pieterjan Robbe +4
Phase-field models of liquid metal dealloying (LMD) can resolve rich microstructural dynamics but become intractable for large domains or long time horizons. We present a condition…
MP-ALOE: An r2SCAN dataset for universal machine learning interatomic potentials
Matthew C. Kuner, Aaron D. Kaplan, Kristin A. Persson +2
We present MP-ALOE, a dataset of nearly 1 million DFT calculations using the accurate r2SCAN meta-generalized gradient approximation. Covering 89 elements, MP-ALOE was created usin…
Multiple origins of extra electron diffractions in fcc metals
Flynn Walsh, Mingwei Zhang, Robert O. Ritchie +2
Diffuse intensities in the electron diffraction patterns of concentrated face-centered cubic solid solutions have been widely attributed to chemical short-range order, although thi…
Interactions between Oxygen Interstitial and <a>-Type Screw Dislocations in alpha-Titanium
Liang Qi, Tomohito Tsuru, Mark Asta +1
We employ density-functional-theory calculations to analyze the interactions between oxygen interstitial atoms and <a>-type screw dislocations (<a> = a<11-20>/3 ) in alpha-titanium…
Step Free Energies at Faceted Solid-Liquid Interfaces from Equilibrium Molecular Dynamics Simulations
Timofey Frolov, Mark Asta
In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application…
Ginzburg-Landau theory of crystalline anisotropy for bcc-liquid interfaces
Kuo-An Wu, Alain Karma, Jeffrey J. Hoyt +1
The weak anisotropy of the interfacial free-energy is a crucial parameter influencing dendritic crystal growth morphologies in systems with atomically rough solid-liquid inter…
Structural disjoining potential for grain boundary premelting and grain coalescence from molecular-dynamics simulations
Saryu Fensin, David Olmsted, Dorel Buta +3
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidifica…
Operando probing of nanocracking in CuO-derived Cu during CO electroreduction
Jiawei Wan, Ershuai Liu, Woong Choi +20
Identifying and controlling active sites in electrocatalysis remains a grand challenge due to restructuring of catalysts in the complex chemical environments during operation. Inac…
Designing transparent conductors using forbidden optical transitions
Rachel Woods-Robinson, Yihuang Xiong, Jimmy-Xuan Shen +6
Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transpare…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
Nonequilibrium free-energy calculation of solids using LAMMPS
Rodrigo Freitas, Mark Asta, Maurice de Koning
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to s…
Effect of strain and temperature on the threshold displacement energy in body-centered cubic iron
Benjamin Beeler, Mark Asta, Peter Hosemann +1
The threshold displacement energy (TDE) is the minimum amount of kinetic energy required to displace an atom from its lattice site. The magnitude of the TDE displays significant va…
Structural phase transformations in metallic grain boundaries
Timofey Frolov, David L. Olmsted, Mark Asta +1
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive rese…
Method for Computing Short-Range Forces between Solid-Liquid Interfaces Driving Grain Boundary Premelting
J. J. Hoyt, David Olmsted, Saryu Jindal +2
We present a molecular dynamics based method for computing accurately short-range structural forces resulting from the overlap of spatially diffuse solid-liquid interfaces at wette…
Towards Spatio-Temporal Extrapolation of Phase-Field Simulations with Convolution-Only Neural Networks
Christophe Bonneville, Nathan Bieberdorf, Pieterjan Robbe +4
Phase-field simulations of liquid metal dealloying (LMD) can capture complex microstructural evolutions but can be prohibitively expensive for large domains and long time horizons.…
Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys
Jun Ding, Qin Yu, Mark Asta +1
High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure-property relat…
Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids
Cormac Toher, Corey Oses, Jose J. Plata +8
Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and it i…
Phase-field-crystal study of grain boundary premelting and shearing in bcc iron
Ari Adland, Alain Karma, Robert Spatschek +2
We use the phase-field-crystal (PFC) method to investigate the equilibrium premelting and nonequilibrium shearing behaviors of symmetric tilt grain boundaries (GBs) at high…
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface
Rodrigo Freitas, Timofey Frolov, Mark Asta
A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an exces…
Computational Study of Halide Perovskite-Derived ABX Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability
Yao Cai, Wei Xie, Hong Ding +7
The electronic structure and energetic stability of ABX halide compounds with the cubic and tetragonal variants of the perovskite-derived KPtCl prototype structure…
A simple model for short-range ordering kinetics in multi-principal element alloys
Anas Abu-Odeh, Bin Xing, Penghui Cao +2
Short-range ordering (SRO) in multi-principal element alloys influences material properties such as strength and corrosion. While some degree of SRO is expected at equilibrium, pre…
Ab initio modeling of the energy landscape for screw dislocations in body-centered cubic high-entropy alloys
Sheng Yin, Jun Ding, Mark Asta +1
In traditional body-centered cubic (bcc) metals, the core properties of screw dislocations play a critical role in plastic deformation at low temperatures. Recently, much attention…
Quantum effects on dislocation motion from Ring-Polymer Molecular Dynamics
Rodrigo Freitas, Mark Asta, Vasily V. Bulatov
Quantum motion of atoms known as zero-point vibrations is recognized to be important at low temperatures in condensed matter systems comprised of light atoms or ions, affecting suc…
SuperSalt: Equivariant Neural Network Force Fields for Multicomponent Molten Salts System
Chen Shen, Siamak Attarian, Yixuan Zhang +4
Molten salts are crucial for clean energy applications, yet exploring their thermophysical properties across diverse chemical space remains challenging. We present the development…
Evaluation of Constant Potential Method in Simulating Electric Double-Layer Capacitors
Zhenxing Wang, Yang Yang, David L. Olmsted +2
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations th…
Ductility mechanisms in complex concentrated refractory alloys from atomistic fracture simulations
Wenqing Wang, Punit Kumar, David H. Cook +6
The striking variation in damage tolerance among refractory complex concentrated alloys is examined through the analysis of atomistic fracture simulations, contrasting behavior in…
First-principles computational study of defect clustering in solid solutions of ThO with trivalent oxides
Vitaly Alexandrov, Niels Gronbech-Jensen, Alexandra Navrotsky +1
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic…
Exceptional fracture toughness of CrCoNi-based medium- and high-entropy alloys close to liquid helium temperatures
Dong Liu, Qin Yu, Saurabh Kabra +10
Medium- and high-entropy alloys based on the CrCoNi-system have been shown to display outstanding strength, tensile ductility and fracture toughness (damage-tolerance properties),…
How Can Machine Learning Accelerate CALPHAD Free Energy Modeling?
Chen Shen, Muhammad Waqas Qureshi, Mark Asta +2
The CALPHAD framework provides a rigorous basis for thermodynamic modeling, yet its ability to predict new chemistries is restricted by limited data and by functional forms that re…
Grand canonically optimized grain boundary phases in hexagonal close-packed titanium
Enze Chen, Tae Wook Heo, Brandon C. Wood +2
Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent…
One Dimensional Wormhole Corrosion in Metals
Yang Yang, Weiyue Zhou, Sheng Yin +16
Corrosion is a ubiquitous failure mode of materials in extreme environments. The more localized it is, the more difficult it is to detect and more deleterious its effects. Often, t…
Magnetically driven short-range order can explain anomalous measurements in CrCoNi
Flynn Walsh, Mark Asta, Robert O. Ritchie
The presence, nature, and impact of chemical short-range order in the multi-principal element alloy CrCoNi are all topics of current interest and debate. First-principles calculati…