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Molecular dynamics study of melting and fcc-bcc transitions in Xe
A B Belonoshko1, R Ahuja, B Johansson
1Applied Materials Physics, Department of Materials Science and Engineering, The Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Abstract:
We have investigated the phase diagram of Xe over a wide pressure-temperature range by molecular dynamics. The calculated melting curve is in good agreement with earlier experimental data. At a pressure of around 25 GPa and a temperature of about 2700 K we find a triple fcc-bcc liquid point. The calculated fcc-bcc boundary is in nice agreement with the experimental points, which, however, were interpreted as melting. This finding suggests that the transition from close-packed to bcc structure might be more common at high pressure and high temperature than was previously anticipated.