Pressure dependence of the melting mechanism at the limit of overheating in Lennard-Jones crystals

Details Pressure dependence of the melting mechanism at the limit of overheating in Lennard-Jones crystals Pressure dependence of the melting mechanism at the limit of overheating in Lennard-Jones crystals

2005-03-28

arxiv.org/abs/cond-mat/0503645v1

Physics

Condensed Matter

Materials Science

6 pages, 5 figures. Accepted for publication in Physical Review B

Scientific paper

10.1103/PhysRevB.71.134106

We study the pressure dependence of the melting mechanism of a surface free Lennard-Jones crystal by constant pressure Monte Carlo simulation. The difference between the overheating temperature($T_{OH}$) and the thermodynamical melting point($T_M$) increase for increasing pressure. When particles move into the repulsive part of the potential the properties at $T_{OH}$ change. There is a crossover pressure where the volume jump becomes pressure-independent. The overheating limit is pre-announced by thermal excitation of big clusters of defects. The temperature zone where the system is dominated by these big clusters of defects increases with increasing pressure. Beyond the crossover pressure we find that excitation of defects and clusters of them start at the same temperature scale related with $T_{OH}$.

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