Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Atomistic calculations and materials informatics: A review
L Ward, C Wolverton - Current Opinion in Solid State and Materials …, 2017 - Elsevier
In recent years, there has been a large effort in the materials science community to employ
materials informatics to accelerate materials discovery or to develop new understanding of …
materials informatics to accelerate materials discovery or to develop new understanding of …
Machine learning a general-purpose interatomic potential for silicon
The success of first-principles electronic-structure calculation for predictive modeling in
chemistry, solid-state physics, and materials science is constrained by the limitations on …
chemistry, solid-state physics, and materials science is constrained by the limitations on …
Complex strengthening mechanisms in the NbMoTaW multi-principal element alloy
Refractory multi-principal element alloys (MPEAs) have exceptional mechanical properties,
including high strength-to-weight ratio and fracture toughness, at high temperatures. Here …
including high strength-to-weight ratio and fracture toughness, at high temperatures. Here …
Development of new interatomic potentials appropriate for crystalline and liquid iron
Two procedures were developed to fit interatomic potentials of the embedded-atom method
(EAM) form and applied to determine a potential which describes crystalline and liquid iron …
(EAM) form and applied to determine a potential which describes crystalline and liquid iron …
Phase transition in medium entropy alloy CoCrNi under quasi-isentropic compression
Under high strain-rate loading, prominent increases in pressure usually triggers phase
transition (PT), but the concomitant temperature rise may also cause melting. Quasi …
transition (PT), but the concomitant temperature rise may also cause melting. Quasi …
Defect production in collision cascades in elemental semiconductors and fcc metals
A comparative molecular dynamics simulation study of collision cascades in two elemental
semiconductors and five fcc metals is performed to elucidate how different material …
semiconductors and five fcc metals is performed to elucidate how different material …
Melting temperature prediction using a graph neural network model: From ancient minerals to new materials
QJ Hong, SV Ushakov… - Proceedings of the …, 2022 - National Acad Sciences
The melting point is a fundamental property that is time-consuming to measure or compute,
thus hindering high-throughput analyses of melting relations and phase diagrams over large …
thus hindering high-throughput analyses of melting relations and phase diagrams over large …
Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu
MI Mendelev, MJ Kramer, CA Becker… - Philosophical …, 2008 - Taylor & Francis
We investigate the application of embedded atom method (EAM) interatomic potentials in
the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals …
the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals …
Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys
We present a new semi-empirical potential suitable for molecular dynamics simulations of
liquid and amorphous Cu–Zr alloys. To provide input data for developing the potential, new …
liquid and amorphous Cu–Zr alloys. To provide input data for developing the potential, new …