Showing 1–20 of 35 results
/ Date/ Name
Feb 14, 2017Computational engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloyJan 24, 2017Low temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al$_3$ScJun 7, 2024Origin of the yield stress anomaly in L12 intermetallics unveiled with physically-informed machine-learning potentialsAug 14, 2014Structural stability and thermodynamics of CrN magnetic phases from ab initio and experimentAug 21, 2025Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloysAug 21, 2025Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperaturesFeb 28, 2019Ab initio vibrational free energies including anharmonicity for multicomponent alloysApr 8, 2021Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocationsFeb 19, 2022Atomistic simulations of the deformation behavior of an Nb nanowire embedded in a NiTi shape memory alloyApr 4, 2019A fast anharmonic free energy method with an application to vacancies in ZrCSep 28, 2022Dissolution and Recrystallization Behavior of Li3PS4 in Different Organic SolventsNov 22, 2025Hydrogen diffusion in TiCr$_2$H$_x$ Laves phases: A combined ab initio and machine-learning-potential studyAug 19, 2025Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactionsMar 26, 2021Dissecting functional degradation in NiTi shape-memory-alloys containing amorphous regions via atomistic simulationsFeb 8, 2018Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics studyMay 1, 2025Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphsApr 14, 2025A collapsed interface approach to resolve grain boundaries in finite element simulations of polycrystalline diffusionDec 2, 2025An experimentally validated end-to-end framework for operando modeling of intrinsically complex metallosilicatesMar 18, 2026Hydrogen uptake and hydride formation in Al$_x$CoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental studyMay 6, 2026Temperature dependence of the Gibbs energies of formation of point defects in B2 MoTa from ab initio calculations