期刊
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
卷 4, 期 8-9, 页码 200-202出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssr.201004187
关键词
carbon; elastic constants; hardness; ab initio
资金
- National Natural Science Foundation of China [50672080]
- Natural Science Foundation of Hebei [E2008000785]
Based on first-principles calculations we investigated the structural and electronic properties for a new carbon phase with body-centered tetragonal structure, bct-C-4. The single-elastic constants calculations reveal that bct-C-4 is mechanically stable under ambient conditions, being consistent with a previous theoretical study. The predicted bulk and shear moduli are 396 GPa and 423 GPa, respectively. The calculated ideal tensile strengths are 80.3 GPa and 130.4 GPa along the < 100 > and < 001 > directions, respectively. The theoretical Vickers hardness of bet-C-4 was estimated as 88 GPa, which is comparable to that of diamond.
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