Mechanical instability and nucleation in a Lennard-Jones fcc crystal at limiting stretching

VG Baidakov and AO Tipeev, CHEMICAL PHYSICS LETTERS, 643, 6-9 (2016).

DOI: 10.1016/j.cplett.2015.10.079

The method of molecular dynamics simulation has been used to investigate the mechanism of phase decay of a Lennard-Jones fcc crystal close to the boundary of 'ideal strength'. The attainability of states where the isothermal bulk modulus K-T = rho(partial derivative p/partial derivative p)(T) = 0 and K-T < 0 has been demonstrated at negative pressures. It has been shown that the decay of the crystal phase proceeds by different activation mechanisms: (i) by the formation of voids at temperatures below that of the endpoint of the melting line and (ii) by liquid-phase critical nuclei formation above this temperature. (C) 2015 Elsevier B.V. All rights reserved.

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