Molecular Dynamics Study on Mechanical Properties of Nanocrystalline tantalum

Abstract

The study of nanocrystalline(NC) polycrystals is a hot topic, and the study of nanomaterial properties by molecular dynamics has become the first choice for many researchers. The purpose of this paper is to simulate the tensile tests of single and polycrystalline tantalum by molecular dynamics(MD) to obtain its mechanical properties. Firstly, the Ravelo-EAM potential was used to conduct tensile tests on tantalum in the <100> direction. Secondly, it can be seen that the elastic modulus E100 decreases with the temperature gradually increases from 1 K to 1500 K according to the simulation results. Finally, the Hall-Petch(H-P) effect based on grain size is verified from the tensile test of polycrystalline tantalum.