Strain energy change due to an atomic defect in solder alloy lattice
Cemal Basaran, Michael Sellers, David Kofke and Andrew Schultz
Summer Computer Simulation Conference 2007 (SCSC 2007)
San Diego, California (USA), July 15-18, 2007
Abstract
Molecular Dynamics Simulations (MDS) are used to investigate the change in an atom's energy upon the introduction of an atomic vacancy or interstitial diffusion. Sandia Laboratories LAMMPS MDS software is used to simulate the deletion or insertion of an aluminum atom in its FCC lattice structure. The results are compared to macro scale stress and strain rate calculations performed at the continuum level, in hope of connecting direct measurements made in the molecular domain with those at a macro scale. Molecular Dynamic Simulation results are compared against Sarychev’s analytical model. Understanding how a lattice defect changes a material's properties at the microscopic level will help simulations in the continuum domain accurately by describing phenomenon such as void nucleation and large scale diffusion. Moreover this will allow us to perform multi-scale simulations concurrently.