Hypothetically superhard boron carbide structures with a B11C icosahedron and three-atom chain

被引：33

作者：

Aydin, Sezgin ^{[1
]}

Simsek, Mehmet ^{[1
]}

机构：

[1] Gazi Univ, Fac Arts & Sci, Dept Phys, TR-06500 Ankara, Turkey

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2009年 / 246卷 / 01期

关键词：

NUCLEAR MAGNETIC-RESONANCE; VIBRATIONAL PROPERTIES; RAMAN-SPECTROSCOPY; ATOMIC-STRUCTURE; RICH SOLIDS; PSEUDOPOTENTIALS; CRYSTALS; CARBON; FILMS;

D O I：

10.1002/pssb.200844328

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The strucutural and mechanical properties are investigated for the phases of superhard boron carbide B4C, by performing DFT/PW91 level calculations. In addition to B-12 icosahedra and CCC chains, we suggest new types of hypothetically stable rhombohedral structures of boron carbide, configurations that consist of one icsahedron, B11C, and a three atom chain such as CBC, CCB and BCC. Our results indicate that all phases are promising superhard materials the harness of all of them being greater than 40 GPa. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：62 / 70

页数：9

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