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Hardness of Covalent and Ionic Crystals: First-Principle Calculations

✍ Scribed by Šimůnek, Antonín; Vackář, Jiří

Book ID
118015929
Publisher
The American Physical Society
Year
2006
Tongue
English
Weight
92 KB
Volume
96
Category
Article
ISSN
0031-9007

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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