Thermal and Mechanical Properties of some FCC Transition Metals and their Binary Alloys

TL;DR

This study investigates the temperature-dependent thermodynamic and mechanical properties of six FCC transition metals and their binary alloys using molecular dynamics simulations with force fields based on the tight binding approach.

Contribution

It applies advanced MD algorithms and force fields to analyze properties of transition metals and alloys over a wide temperature range, providing detailed insights.

Findings

Temperature dependence of properties characterized from 300K to 1500K.

Binary alloy behaviors of Ag-Au and Cu-Ni analyzed.

MD simulations yield detailed physical property data.

Abstract

The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described at elevated temperatures by the force fields developed by Sutton and co-workers within the context of tight binding approach. MD algorithms are based on the extended Hamiltonian formalism from the works of Andersen, Parinello and Rahman, Nose, Hoover and Cagin.The SIMULATOR program that we use generates information about various physical properties during the run time along with critical trajectory and stepwise information which need to be analyzed post production. The thermodynamic and mechanical properties are calculated in the temperature range between 300K to 1500K with 200K increments using the statistical fluctuation expressions over the MD trajectories.