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.
Keywords:
method of molecular dynamics, symplectic difference schemes, energy conservation law, EAM and MEAM potentials, pressure, temperature, stress tensor, copper, molybdenum, fracture, plastic deformation.
Citation:
S. P. Kiselev, “Method of molecular dynamics in mechanics of deformable solids”, Prikl. Mekh. Tekh. Fiz., 55:3 (2014), 113–139; J. Appl. Mech. Tech. Phys., 55:3 (2014), 470–493
This publication is cited in the following 6 articles:
S. P. Kiselev, “Numerical simulation of fracture of nanocrystals of the TiAl$_3$ intermetallic compound by the molecular dynamics method”, J. Appl. Mech. Tech. Phys., 62:3 (2021), 411–418
S. P. Kiselev, V. P. Kiselev, “Numerical simulation of fracture of titanium and aluminum nanocrystals by the molecular dynamics method”, Combustion, Explosion and Shock Waves, 57:4 (2021), 487–500
S. V. Lavrikov, A. F. Revuzhenko, “MATHEMATICAL MODELING OF UNSTABLE DEFORMATION IN ROCK MASS WITH REGARD TO SELF-BALANCING STRESSES”, J Min Sci, 56:6 (2020), 887
A M Vlasova, “Deformation behaviour of aluminium nanocrystals under shock-wave loading”, J. Phys.: Conf. Ser., 1385:1 (2019), 012049
V. E. Panin, A. V. Panin, Yu. I. Pochivalov, T. F. Elsukova, A. R. Shugurov, “Scale invariance of structural transformations in plastically deformed nanostructured solids”, Phys Mesomech, 20:1 (2017), 55
S. V. Klishin, A. F. Revuzhenko, “A class of vortex flows in granular medium”, J Min Sci, 51:6 (2015), 1070
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