期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 83, 期 -, 页码 457-462出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2013.11.044
关键词
Beryllium phosphorus nitride; Anisotropic mechanical properties; Ideal shear strength; First-principles calculations
资金
- National Natural Science Foundation of China [11204007]
- Natural Science Basic Research plan in Shaanxi Province of China [2012JQ1005, 2013JQ1007]
- Education Committee Natural Science Foundation in Shaanxi Province of China [2013JK0638]
- Fundamental Research Funds for the Central Universities
The anisotropic mechanical properties and atomistic deformation mechanism of incompressible gamma-BeP2N4 were comprehensively investigated by first-principles calculations. According to the dependence of the Young's modulus on different directions in crystal, the gamma-BeP2N4 exhibits a well-pronounced anisotropy which may impose certain limitations and restrictions on its applications. The ideal strength calculations demonstrated that gamma-BeP2N4 shows substantially lower ideal shear strength than superhard c-BN and diamond, suggesting that it cannot be intrinsically superhard as claimed in the previous studies. Furthermore, the origin of the lattice instability of gamma-BeP2N4 under large shear strain that occurs at the atomic level during plastic deformation can be attributed to the breaking of P-N bonds in PN6 octahedrons. Crown Copyright (C) 2013 Published by Elsevier B.V. All rights reserved.
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