Ab initio equation of state of α- and β-boron: Possible amorphization of β-boron under high pressure

被引：18

作者：

Siberchicot, B. ^{[1
]}

机构：

[1] CEA, DAM, DIF, F-91297 Arpajon, France

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 22期

关键词：

AUGMENTED-WAVE METHOD; RHOMBOHEDRAL BORON; CRYSTAL-STRUCTURE; X-RAY; CODE;

D O I：

10.1103/PhysRevB.79.224101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The equation of state of alpha- and beta-boron have been studied by means of density-functional theory-generalized gradient approximation-projector-augmented wave (ABINIT) calculations up to 300 GPa. No distortion is observed in the alpha phase. Two structures have been considered for the beta phase: the classical beta-105 as well as the recently proposed beta-106 structure. The free-energy differences between these two structures are very small but their evolution under pressure are quite different. The beta-106 structure is in better agreement with experiment by having an insulator/metal transition and a pressure-induced destabilization of the structure that could lead to an amorphization.

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页数：5

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