Simulating Nonlinear Dynamics of a 3D Crystal Lattice of Metals

Abstract

Oscillations of crystal lattices determine important material properties such as thermal conductivity, heat capacity, thermal expansion, and many others; therefore, their study is an urgent and important problem. Along with experimental studies of the nonlinear dynamics of a crystal lattice, effective computer simulation techniques such as ab initio simulation and the molecular dynamics method are widely used. Mathematical simulation is less commonly used since the calculation error there can reach 10 %. Herewith, it is the least computationally intensive. This paper describes the process and results of mathematical simulation of the nonlinear dynamics of a 3D crystal lattice of metals using the Lennard-Jones potential in the MatLab software package, which is well-proven for solving technical computing problems. The following main results have been obtained: 3D distribution of atoms over the computational cell has been plotted, proving the possibility of displacement to up to five interatomic distances; the frequency response has been evaluated using the Welch method with a relative RMS error not exceeding 30 %; a graphical dependence between the model and the reference cohesive energy data for a metal HCP cell has been obtained with an error of slightly more than 3 %; an optimal model for piecewise-linear approximation has been calculated, and its 3D interpolation built. All studies performed show good applicability of mathematical simulation to the problems of studying dynamic processes in crystal physics.