Superhard diamondlike BC5: A first-principles investigation

被引：33

作者：

Jiang, Chao ^{[1
]}

Lin, Zhijun ^{[2
]}

Zhao, Yusheng ^{[2
]}

机构：

[1] Los Alamos Natl Lab, Struct Property Relat Grp MST 8, Los Alamos, NM 87545 USA

[2] Los Alamos Natl Lab, LANSCE Lujan Neutron Scattering Ctr, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 18期

关键词：

ab initio calculations; boron compounds; crystal structure; density functional theory; total energy; X-ray diffraction; GENERALIZED GRADIENT APPROXIMATION; STABILITY; SOLIDS; BORON;

D O I：

10.1103/PhysRevB.80.184101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We perform first-principles density-functional calculations to identify the possible crystal structure of a superhard diamondlike BC5 phase, which was recently synthesized under high-pressure and high-temperature conditions. Interestingly, we find only a small total-energy difference between the energetically most favorable ordered configuration and the fully disordered state of BC5 modeled using a 54-atom special quasirandom structure, indicating a weak ordering tendency. It is thus likely that the BC5 phase synthesized under experimental conditions is disordered in nature. Such a conclusion is further corroborated by the fact that the disordered BC5 structure displays volume-per-atom, bulk modulus and its pressure derivative, and simulated x-ray diffraction spectrum in good agreements with experiments.

引用

页数：6

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