Applicability Analysis of Molecular Statics simulation for Nano-materials

Abstract

Molecular statics can simulate the process without time limitation, while molecular dynamics can only study the motion of system in small time range. Therefore, it’s necessary to give attention and research on the application of molecular statics in engineering materials field. In order to investigate the applicability analysis of molecular statics simulation in nanomaterials scientific research, taking 3D copper monocrystal as the research object,the corresponding molecular statics model was established, the stress-strain data and Young's modulus at the absolute-zero temperature is got.Comparing the result of molecular static simulation with molecular dynamics simulation and the known experimental data, the results show that the model established by molecular statics can explain the mechanical properties of copper monocrystal subjected to tensile loading.

DOI : http://dx.doi.org/10.11591/telkomnika.v12i3.4666