Influence of Zinc Content on the Mechanical Behaviors of Cu-Zn Alloys by Molecular Dynamics

Abstract

The mechanical properties of copper alloys containing various ratios of zinc are evaluated using molecular dynamics (MD) simulations to determine the impact of the different zinc concentrations. The modified embedded atom method (MEAM) parameters for copper were established in the 1990s; however, the MEAM potential parameters for zinc, with an axial ratio >1, were recently proposed. In this research, the MD models of the copper alloys with various zinc contents are constructed using the MEAM potential parameters for zinc. Tensile test simulations are also conducted. The strain rate effects of the alloys are evaluated at four different strain rates, and the variations in the tensile strengths and Young’s modulus are investigated. The proposed procedures have significant potential applicability for simulating a variety of zinc-containing alloys.

Keywords

• molecular dynamics simulation
• copper alloy
• zinc alloy additive
• large-scale atomic/molecular massively parallel simulator
• modified embedded atom method