MD法与晶体结构、相变、物性计算

Journal of the Mineralogical Society of Japan Pub Date : 1992-10-31 DOI:10.2465/GKK1952.21.205

正典松井

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引用次数: 0

摘要

我们描述了分子动力学(MD)方法来模拟矿物在任何温度和压力下的结构和物理性质。MgSiO3多晶被用来说明这种原子模拟技术的可靠性和适用性。MD模拟进一步试图预测在高温高压下可能发生的相变。

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MD法と結晶構造・相転移・物性計算

We describe the molecular dynamics (MD) method to simulate the structural and physical properties of minerals at any temperature and pressure. The MgSiO3 polymorphs are used to illustrate the reliability and applicability of this atomistic simulation technique. The MD simulation is further attempted to predict possible phase transitions which might occur at elevated temperatures and pressures.

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Journal of the Mineralogical Society of Japan

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