Thermal and mechanical properties of some fcc transition metals

[摘要] The temperature dependence of thermodynamic and mechanical properties of six fee transition metals (Ni, Cu, Ag, Au, Pt, Rh) are studied using molecular dynamics (MD) simulations. The structures are described at elevated temperatures by the force fields developed by Sutton and co-workers within the context of the tight binding approach. In these simulations the thermodynamic and mechanical properties are calculated in the temperature range between 0 to 1500 K using the statistical fluctuation expressions over the MD trajectories. [S0163-1829(99)00805-X].

[关键词] FINNIS-SINCLAIR POTENTIALS;MOLECULAR-DYNAMICS SIMULATIONS;ELASTIC-CONSTANTS;TEMPERATURE;SURFACES;ALLOYS;PRESSURE