Molecular Dynamics Simulation of Polycrystalline Copper
A. V. Bolesta1,2 and V. M. Fomin1,2
1Khristianovich Institute of Theoretical and Applied Mechanics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090 Russia
2Novosibirsk State University, Novosibirsk, 630090 Russia
Keywords: molecular dynamics, polycrystal, copper, uniaxial deformation, shock wave, phase transition
Abstract
An approach for molecular dynamics simulation of the formation of polycrystalline materials from a melt during its cooling is proposed. Atomic configurations of copper corresponding to polycrystals with the mean grain size from 2 to 16 nm are obtained. Isothermal uniaxial tension and compression of these polycrystals is studied by the molecular dynamics method. For the mean grain size of polycrystalline copper being smaller than 10 nm, it is shown that Young's modulus and yield stress decrease as the grain size decreases. Shock adiabats for polycrystalline copper are constructed. For a material with the grain size approximately equal to 2 nm, the temperature behind the shock wave front is demonstrated to be 10% higher than that in a polycrystal with the grain size greater than 10 nm. Molecular dynamics calculations predict the presence of copper with a body-centered cubic lattice behind the shock wave front at pressures ranging from 100 to 200 GPa.
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