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An enthalpy landscape view of homogeneous melting in crystals

机译:晶体均匀熔化的焓焓图

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摘要

A detailed analysis of homogeneous melting in crystalline materials modeled by empirical interatomic potentials is presented using the theory of inherent structures. We show that the homogeneous melting of a perfect, infinite crystalline material can be inferred directly from the growth exponent of the inherent structure density-of-states distribution expressed as a function of formation enthalpy. Interestingly, this growth is already established by the presence of very few homogeneously nucleated point defects in the form of Frenkel pairs. This finding supports the notion that homogeneous melting is appropriately defined in terms of a one-phase theory and does not require detailed consideration of the liquid phase. We then apply this framework to the study of applied hydrostatic compression on homogeneous melting and show that the inherent structure analysis used here is able to capture the correct pressure-dependence for two crystalline materials, namely silicon and aluminum. The coupling between the melting temperature and applied pressure arises through the distribution of formation volumes for the various inherent structures.
机译:使用固有结构理论,详细介绍了通过经验原子间势建模的晶体材料中均匀熔化的详细分析。我们表明,可以从表示为形成焓的函数的固有结构态密度分布的增长指数直接推断出完美无穷结晶材料的均匀熔化。有趣的是,这种增长已经通过以弗伦克尔对形式存在的极少均匀成核的点缺陷而确立。这一发现支持了这样的观点,即根据单相理论适当地定义了均相熔融,并且不需要详细考虑液相。然后,我们将此框架应用于均质熔化时施加的静液压压缩的研究,并证明此处使用的固有结构分析能够捕获硅和铝两种晶体材料的正确压力依赖性。熔化温度与施加压力之间的耦合是通过各种固有结构的地层体积分布而产生的。

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