Determining pressure-temperature phase diagrams of materials
Determining pressure-temperature phase diagrams of materials
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DOI：
10.1103/physrevb.93.174108
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发表时间：
2016-05-13
影响因子：
3.7
通讯作者：
Csanyi, Gabor
中科院分区：
文献类型：
--
作者：
Baldock, Robert J. N.;Partay, Livia B.;Csanyi, Gabor
我们扩展嵌套采样算法，以模拟材料在周期性的边界和恒压条件下，并显示它如何可以用来确定一个给定的势能函数，有效地和高度自动化的方式完整的平衡相图。所需的唯一输入是组成和所需的压力和温度范围，特别是，在没有关于固相结构的任何先验知识的情况下恢复固-固相转变。我们基准测试和展示定期Lennard-Jones系统，铝和NiTi的算法。
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram for a given potential energy function, efficiently and in a highly automated fashion. The only inputs required are the composition and the desired pressure and temperature ranges, in particular, solid-solid phase transitions are recovered without any a priori knowledge about the structure of solid phases. We benchmark and showcase the algorithm on the periodic Lennard-Jones system, aluminum, and NiTi.