Crystals of binary Lennard-Jones solids -: art. no. 184201

被引：76

作者：

Middleton, TF

Hernández-Rojas, J

Mortenson, PN

Wales, DJ

机构：

[1] Univ Cambridge, Chem Labs, Cambridge CB2 1EW, England

[2] Univ La Laguna, Dept Fis Fundamental 2, Tenerife 38205, Spain

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.64.184201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present crystalline structures for 60-, 256-, and 320-atom supercells of binary Lennard-Jones solids. These structures, based on cubic close packing, are much lower in energy than the disordered structures usually considered for this model glass former. We present a disconnectivity graph for a database of minima and transition states for the 320-atom system, which has been simplified using a grouping technique based on the canonical rate constants.

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页数：7

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