期刊
SOLID STATE COMMUNICATIONS
卷 149, 期 17-18, 页码 725-728出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2009.02.004
关键词
NbN; Density functional theory; Mechanical properties
资金
- National Natural Science Foundation of China [50525204]
- National Key Basic Research and Development Program [2004CB619301]
- Jilin University
We have calculated the mechanical properties of cubic delta-NbN and hexagonal delta'-NbN with density functional theory (DFT). It is found that the calculated ideal strength of delta'-NbN is higher than that of delta-NbN, which is consistent with the experimental findings. The tensile strength perpendicular to the polar plane in delta'-NbN is comparable to the weakest bonding direction in diamond, which provides huge potential technological and industrial applications. The electronic origins of mechanical properties are discussed. (C) 2009 Elsevier Ltd. All rights reserved.
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