Pressure-stabilized hafnium nitrides and their properties

Jin Zhang, Artem R. Oganov, Xinfeng Li, Haiyang Niu

Research output: Contribution to journalArticlepeer-review

66 Citations (Scopus)

Abstract

We report hafnium nitrides under pressure using first-principles evolutionary calculations. Metallic P63/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 P63/mmc-HfN below 670 K at ambient pressure. HfN10, which simultaneously has infinite armchairlike polymeric N chains and N2 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/cm3, respectively.

Original languageEnglish
Article number020103
JournalPhysical Review B
Volume95
Issue number2
DOIs
Publication statusPublished - 18 Jan 2017

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