A fully automated approach to calculate the melting temperature of elemental crystals

熔点 原子间势 接口(物质) 亚稳态 集合(抽象数据类型) 分子动力学 点(几何) 计算机科学 材料科学 Crystal(编程语言) 相(物质) 算法 统计物理学 热力学 化学 物理 数学 计算化学 几何学 肺表面活性物质 吉布斯等温线 有机化学 复合材料 程序设计语言
作者
Li Zhu,Jan Janßen,Shoji Ishibashi,Fritz Körmann,Blazej Grabowski,Jörg Neugebauer
出处
期刊:Computational Materials Science [Elsevier BV]
卷期号:187: 110065-110065 被引量:30
标识
DOI:10.1016/j.commatsci.2020.110065
摘要

The interface method is a well established approach for predicting melting points of materials using interatomic potentials. However, applying the interface method is tedious and involves significant human intervention. The whole procedure involves several successive tasks: estimate a rough melting point, set up the interface structure, run molecular dynamic calculations and analyze the data. Loop calculations are necessary if the predicted melting point is different from the estimated one by more than a certain convergence criterion, or if full melting/solidification occurs. In this case monitoring the solid–liquid phase transition in the interface structure becomes critical. As different initial random seeds for the molecular dynamic simulations within the interface method induce slightly different melting points, a few ten or hundred interface method calculations with different random seeds are necessary for performing a statistical analysis on these melting points. Considering all these technical details, the work load for manually executing and combining the various involved scripts and programs quickly becomes prohibitive. To simplify and automatize the whole procedure, we have implemented the interface method into pyiron (http://pyiron.org). Our fully automatized procedure allows to efficiently and precisely predict melting points of stable unaries represented by arbitrary potentials with only two user-specified parameters (interatomic potential file and element). For metastable or dynamically unstable unary phases, the crystal structure needs to be provided as an additional parameter. We have applied our automatized approach on fcc Al, Ni, dynamically unstable bcc Ti and hcp Mg and employed a large set of available interatomic potentials. Melting points for classical interatomic potentials of these metals have been obtained with a numerical precision well below 1 K.
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