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Refined Crystal Structure and Mechanical Properties of Superhard BC 4 N Crystal: First-Principles Calculations

โœ Scribed by Luo, Xiaoguang; Zhou, Xiang-Feng; Liu, Zhongyuan; He, Julong; Xu, Bo; Yu, Dongli; Wang, Hui-Tian; Tian, Yongjun


Book ID
126325061
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
803 KB
Volume
112
Category
Article
ISSN
1932-7447

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Crystal structure and physical propertie
โœ Yinwei Li; Yanming Ma ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 933 KB

Using ab initio evolutionary methodology for crystal structure prediction, we have found two orthorhombic structures of Pmn2 1 and Cmc2 1 for potential superhard OsN, energetically much superior to the previously proposed NaCl-type and WC-type structures. The Pmn2 1 structure which consisted of dist