Efficient Method for Predicting Crystal Structures at Finite Temperature: Variable Box Shape Simulations

被引：112

作者：

Filion, Laura ^{[1
]}

Marechal, Matthieu ^{[1
]}

van Oorschot, Bas ^{[1
]}

Pelt, Daniel ^{[1
]}

Smallenburg, Frank ^{[1
]}

Dijkstra, Marjolein ^{[1
]}

机构：

[1] Univ Utrecht, Debye Inst Nanomat Sci, NL-3508 TC Utrecht, Netherlands

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 18期

关键词：

HARD-SPHERE; CHEMISTRY; CLUSTERS; PACKING;

D O I：

10.1103/PhysRevLett.103.188302

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present an efficient and robust method based on Monte Carlo simulations for predicting crystal structures at finite temperature. We apply this method, which is surprisingly easy to implement, to a variety of systems, demonstrating its effectiveness for hard, attractive, and anisotropic interactions, binary mixtures, semi-long-range soft interactions, and truly long-range interactions where the truly long-range interactions are treated using Ewald sums. In the case of binary hard-sphere mixtures, star polymers, and binary Lennard-Jones mixtures, the crystal structures predicted by this algorithm are consistent with literature, providing confidence in the method. Finally, we predict new crystal structures for hard asymmetric dumbbell particles, bowl-like particles and hard oblate cylinders and present the phase diagram for the oblate cylinders based on full free energy calculations.

引用

页数：4

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