Atomistic Simulations of Amorphous Metals in the Elastoplastic Regime

Abstract

Amorphous metals, i.e. without defined crystal structure; are increasingly used in modern life, showing great potential as advanced engineering materials, due to some of its characteristic properties such as high hardness and moldability, high resilience, high mechanical strength and high wear resistance, among others. All these properties allow obtaining parts with complex shapes and high strength, which increases their chances for industrial application. However, many details of the mechanical behavior are still unknown, and the currently used models and theories are far from
predictive.
One of the possibilities to determine constitutive parameters, and thus study the response of these materials, is by using atomistic calculations. In this paper we present results obtained with molecular dynamics (MD) simulations, of an amorphous metal (CuZr). In particular, constitutive parameters such as elasticity modulus, are determined for samples at different temperatures and subjected to both tension and compression. The results obtained are relevant for understanding the mechanical behavior of the material, such as stress-strain and temperature-strain relationships. Additionally, it is possible to observe, under uniaxial tension, the nucleation and growth of a void due to high stress and strain rate values.