An effective way to determine the melting curve |
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Authors: | Kazuma Okamoto |
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Institution: | Department of Physics, Ehime University, Matsuyama, Japan. |
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Abstract: | A new ‘two-phase’ simulation method with which to accurately predict the melting curve is proposed. The method requires, as a starting configuration, generating a two-phase coexistence state by employing a suitable ensemble. Examining a change in volume ratio of the two phases upon varying temperature (pressure) under a fixed pressure (temperature) allows us to determine the phase transition point. The Clausius–Clapeyron relationship can then be implemented as a guide to predict the nearby phase transition point. The method was applied to determine the solid–liquid phase boundary of the modified Lennard–Jones system. A better accuracy, as that achieved by the non-equilibrium relaxation method (Asano Y, Fuchizaki K. J Phys Soc Jpn. 2017;86:025001), was obtained but with much less computational cost. |
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Keywords: | Two-phase simulation phase coexistence phase boundary triple point modified Lennard–Jones system |
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