Correlation of lattice constant versus tungsten concentration of the Ni-based solid solution examined by molecular dynamics simulation

Abstract

In order to investigate the Ni-enriched Ni–W solid solution at an atomic level, an n-body Ni–W potential was firstly derived based on the cohesion energies, lattice constants and bulk moduli of four Ni–W non-equilibrium solid phases obtained by ion mixing experiment or ab initio calculation. Based on the derived potential, molecular dynamics simulation was then performed to examine the correlation of the lattice constant of the Ni–W solid solution vs. the W concentration and the results were in good agreement with the experimental data.