Monte carlo simulation of pressure-induced phase transitions in spin-crossover materials
Monte carlo simulation of pressure-induced phase transitions in spin-crossover materials
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DOI：
10.1103/physrevlett.100.067206
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发表时间：
2008-02-15
影响因子：
8.6
通讯作者：
Miyashita, Seiji
中科院分区：
文献类型：
--
作者：
Konishi, Yusuke;Tokoro, Hiroko;Miyashita, Seiji
在微观模型中研究了压力诱导的自旋交叉材料的相变，考虑到由于高自旋态和低自旋态之间分子尺寸的差异而导致的晶格畸变之间的弹性相互作用。我们在恒压系综中进行了蒙特卡罗模拟，并首次以微观机制统一的方式重现了压力效应的几个重要特性。模拟新揭示了有序过程的温度依赖性如何随压力变化。
Pressure-induced phase transitions of spin-crossover materials are studied in a microscopic model taking into account the elastic interaction among distortions of lattice due to the difference of the molecular sizes between the high-spin state and the low-spin state. We perform Monte Carlo simulations in the constant pressure ensemble and reproduce several important properties of the pressure effect in a unified way with a microscopic mechanism for the first time. The simulation newly reveals how the temperature dependence of the ordering process changes with the pressure.