Atomistic simulations using the embedded atom method were employed to compute the
energies of 408 distinct grain boundaries in bcc Fe and Mo. This set includes grain …

This article describes nonequilibrium techniques for the calculation of free energies of solids
using molecular dynamics (MD) simulations. These methods provide an alternative to …

Combustion mechanism of nano Al particles remains controversies for years. In this paper,
we use ReaxFF molecular dynamics simulations to study thermodynamic and structure …

Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic
potentials are developed for binary aluminum (Al) alloys applicable from room temperature …

Abbreviations bcc Body-centered cubic structure CSD Central symmetry deviation EAM
Embedded Atom Method potential FS Finnis–Sinclair potential MD Molecular dynamics …

A new parametrization of the widely used Stillinger–Weber potential is proposed for silicon,
allowing for an improved modelling of defects and plasticity-related properties. The …

Taking advantage of the advances in generative deep learning, particularly normalizing
flow, a framework, called Boltzmann generator, has recently been proposed to generate …

Predicting the dislocation nucleation rate as a function of temperature and stress is crucial
for understanding the plastic deformation of nanoscale crystalline materials. However, the …

Molecular dynamics simulations are performed to study thermal properties of bulk iron
material and Fe nanoparticles (FNP) by using a ReaxFF reactive force field. Thermodynamic …

We present a guide to compute the absolute free energies of classical fluids using
nonequilibrium free-energy techniques within the LAMMPS (Large-scale Atomic/Molecular …