Method of Molecular Dynamics in Mechanics of Deformable Solids
S. P. Kiselev
Khristianovich Institute of Theoretical and Applied Mechanics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090 Russia
Keywords: method of molecular dynamics, symplectic difference schemes, energy conservation law, EAM and MEAM potentials, pressure, temperature, stress tensor, copper, molybdenum, fracture, plastic deformation
Abstract
The basic principles of the method of molecular dynamics are analyzed. Symplectic difference schemes for the numerical solution of molecular dynamics equations are considered. Stability is studied, and the errors in the energy conservation law, which are induced by using these schemes, are estimated. Equations of mechanics of continuous media are derived by means of averaging over the volume of an atomic system. Expressions for the stress tensor are obtained by using the virial principle and the method of averaging over the volume. The principles of construction of EAM and MEAM potentials of atomic interaction in crystals are analyzed. Two problems of fracture of copper-molybdenum composites are solved by the method of molecular dynamics.
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