Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University, P. O. Box 260, Roskilde DK-4000, Denmark.
Nat Commun. 2016 Aug 17;7:12386. doi: 10.1038/ncomms12386.
Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature-pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio), and the liquid's diffusion constant and viscosity. The framework developed, which applies for the sizable class of systems characterized by hidden scale invariance, is validated by computer simulations of the standard 12-6 Lennard-Jones system.
虽然液体的冻结和晶体的融化对于科学的许多领域都是基本的,但即使是像沿着融化线的温度-压力关系这样简单的性质,今天也无法预测。在这里,我们提出了一种理论,该理论基于在单个热力学状态点共存的晶体和液体相的性质,来计算沿着融化线的融合温度、密度和熵作为温度的函数,以及沿着这条线的简化晶体振动均方根位移(林德曼比)的变化,以及液体的扩散常数和粘度。所开发的框架适用于由隐藏标度不变性所描述的相当大的系统类别,通过对标准的 12-6 Lennard-Jones 系统的计算机模拟进行验证。