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 …
Highly optimized embedded-atom-method potentials for fourteen fcc metals
Highly optimized embedded-atom-method (EAM) potentials have been developed for 14
face-centered-cubic (fcc) elements across the periodic table. The potentials were developed …
face-centered-cubic (fcc) elements across the periodic table. The potentials were developed …
Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys
A set of modified embedded-atom method (MEAM) potentials for the interactions between Al,
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …
Atomistic simulations and continuum modeling of dislocation nucleation and strength in gold nanowires
CR Weinberger, AT Jennings, K Kang… - Journal of the Mechanics …, 2012 - Elsevier
The strength of true metallic nanowires and nanopillars (diameters below 100nm) is known
to be higher than the strength of bulk metals and is most likely controlled by dislocation …
to be higher than the strength of bulk metals and is most likely controlled by dislocation …
[图书][B] Multiscale modeling of complex molecular structure and dynamics with MBN explorer
MesoBioNano (MBN) Explorer is a multi-purpose software package for advanced multiscale
simulations of complex molecular structure and dynamics. It has many unique features and a …
simulations of complex molecular structure and dynamics. It has many unique features and a …
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems
S Starikov, I Gordeev, Y Lysogorskiy, L Kolotova… - Computational Materials …, 2020 - Elsevier
Metal-semiconductor nanostructures are key objects for multifunctional electronics and
optical design. We report a new interatomic potential for atomistic simulation of a ternary Si …
optical design. We report a new interatomic potential for atomistic simulation of a ternary Si …
Optimized interatomic potential for silicon and its application to thermal stability of silicene
An optimized interatomic potential has been constructed for silicon using a modified Tersoff
model. The potential reproduces a wide range of properties of Si and improves over existing …
model. The potential reproduces a wide range of properties of Si and improves over existing …
Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary …
C Abs da Cruz, K Termentzidis, P Chantrenne… - Journal of applied …, 2011 - pubs.aip.org
The reliability of molecular dynamics (MD) results depends strongly on the choice of
interatomic potentials and simulation conditions. Five interatomic potentials have been …
interatomic potentials and simulation conditions. Five interatomic potentials have been …
Modified embedded-atom method potential for high-temperature crystal-melt properties of Ti–Ni alloys and its application to phase field simulation of solidification
We developed new interatomic potentials, based on the second nearest-neighbor modified
embedded-atom method (2NN-MEAM) formalism, for Ti, Ni, and the binary Ti–Ni system …
embedded-atom method (2NN-MEAM) formalism, for Ti, Ni, and the binary Ti–Ni system …
A modified embedded-atom potential for Fe-Cr-Si alloys
We developed a modified embedded atom method (MEAM) potential for Fe-Cr-Si ternary
systems. These alloys have superior corrosion and crack resistance, making them candidate …
systems. These alloys have superior corrosion and crack resistance, making them candidate …