DETERMINATION OF MECHANICAL PROPERTIES OF A MATERIAL MODELED USING THE MOLECULAR DYNAMICS METHOD

Abstract

The article discusses a method for determining the elastic constants of a material modeled using the molecular dynamics method in the LAMMPS package (Large-scale Atomic/Molecular Massively Parallel Simulator). The purpose of the study is to calculate the matrix of elastic constants Cij or the compliancecoefficients Sij of materials. Knowing them, elastic modulus is calculated along certain directions and shear in shear systems, as well as the Poissons ratio. Extreme values of mechanical constants can be calculated. In addition, linear combinations of elastic constants that have a physical meaning can be determined. FCC single crystals of copper and aluminum were selected as examples for modeling. The ELATE - Elastic tensoranalysis computational and graphical package is used to visualize elastic properties.