- Conference date: 26 June–1 July 2011
- Location: Chicago, Illinois
A new embedded atom method (EAM) interatomic potential for nickel was developed with the goal of improving the predictive power of atomistic simulations of materials at extreme conditions. In contrast to standard development approaches, our methodology focuses on accurate sampling of stress tensor components calculated for wide ranges of isotropic and uniaxial compressive and tensile strains. Also included in the fitting database are experimental properties at normal conditions, such as a lattice parameter and elastic constants, as well as cohesive, vacancy formation, and stacking fault energies. After initial fitting, several candidate potentials were further screened to select the final potential, which best reproduces the experimental melting temperature. Verification of the new EAM potential against the liquidvapor coexistence line and shock Hugoniot ensures an accurate description of properties of Ni near the vicinity of phase transitions and under shock compression.
Data & Media loading...
Article metrics loading...