期刊
PHYSICAL REVIEW B
卷 95, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.020103
关键词
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资金
- DARPA [W31P4Q1210008]
- Foreign Talents Introduction
- Academic Exchange Program of China [B08040]
- top-S-100 project of MIPT
- National Science Foundation [ACI-1053575]
We report hafnium nitrides under pressure using first-principles evolutionary calculations. Metallic P6(3)/mmc-HfN (calculated Vickers hardness 23.8 GPa) is found to be more energetically favorable than NaCl-type HfN at zero and high pressure. Moreover, NaCl-type HfN actually undergoes a phase transition to P6(3)/mmc-HfN below 670 K at ambient pressure. HfN10, which simultaneously has infinite armchairlike polymeric N chains and N-2 molecules in its crystal structure, is discovered to be stable at moderate pressure above 23 GPa and can be preserved as a metastable phase at ambient pressure. At ambient conditions (298 K, 0 GPa), the gravimetric energy densities and the volumetric energy densities of HfN10 are 2.8 kJ/g and 14.1 kJ/cm(3), respectively.
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