Computer simulations of the two-species model for the melting curve maximum |
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Authors: | H Shimizu Y Hiwatari |
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Institution: | 1. Department of Physics, Faculty of Science, Shinshu University, 3-1-1 Asahi, MatsumotoNagano390-8621, Japan;2. Toyota Physical and Chemical Research Institute, 41-1 Yokomichi, NagakuteAichi480-1192, Japan |
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Abstract: | The existence of extrema, maximum and/or minimum and negative gradients of melting curves observed for several elements at high pressure is investigated by molecular dynamics simulation using the two-species model (TSM) proposed by Ogura et al. 1 OguraH, MatsudaH, OgawaT, OgitaN, UedaA. Computer simulation for the melting curve maximum phenomenon. Prog Theor Phys. 1977;58:419–433.Crossref], Web of Science ®] , Google Scholar]]. TSM is a model which imitates the change in the electronic structure of an atom in terms of a species change in particles. The TSM phase diagram has two solid phases and one liquid phase with a solid–solid–liquid triple point which corresponds to the melting curve minimum. The melting curve has both a maximum and a minimum, and the gradient of the melting curve is negative between these extrema. These peculiar melting curve properties and phase diagram are common to alkali metals and some other elements. |
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Keywords: | melting curve maximum solid–solid phase transition molecular dynamics Metropolis method MD–MC coupling |
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