Publications Details
Spatially-dependent Hybridization of Potentials in LAMMPS
The purpose of the project was to facilitate joint Sandia/ExxonMobil collaborative research activities of mutual interest in the area of atomistic simulation of materials behavior using Sandia's LAMMPS molecular dynarnics software package. Work began in late 2013 and ended in early 2017. Initially, the main focus was on the development of a spatially-dependent hybridization capability for interatomic potentials in LAMMPS. Later, attention shifted to modeling and simulation of phase transformation kinetics in iron. Other research activities involved a variety of LAMMPS functionality, including interatomic potentials, Monte Carlo sampling, and energy minimization.