二硒化钼局部熔化曲线的反常行为

IF 3.9 Q3 PHYSICS, CONDENSED MATTER

Computational Condensed Matter Pub Date : 2025-07-28 DOI:10.1016/j.cocom.2025.e01097

Fernan Saiz

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引用次数: 0

摘要

本文用从头算分子动力学方法研究了大块二硒化钼的局部固-液和液-液相变。用Z法对其熔解进行了研究。考虑到系统尺寸的影响，我们的模拟预测在1bar下正常熔点为1962.2 K。对熔体温度随静水压力变化的预测表明，在5 ~ 6 GPa左右形成了新的液相。

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The anomalous behavior of the local melting curve of molybdenum diselenide

This work investigates the local solid–liquid and liquid–liquid phase transitions of bulk molybdenum diselenide using ab initio molecular dynamics. The melting is studied with the Z method. Taking into account system size effects, our simulations predict a normal melting point of 1962.2 K at 1 bar. The prediction of the temperature of the resulting melt as a function of the applied hydrostatic pressure suggests the formation of a new liquid phase at around 5 to 6 GPa.

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