期刊
PHYSICAL REVIEW B
卷 92, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.92.184104
关键词
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资金
- National Science Foundation [EAR-1114313]
- DARPA [W31P4Q1210008]
- Basic Research Foundation of NWPU [JCY20130114]
- Natural Science Foundation of China [51372203, 51332004]
- Foreign Talents Introduction, the Academic Exchange Program of China [B08040]
- Government of the Russian Federation [14.A12.31.0003]
- China Scholarship Council [201408320093]
- Natural Science Foundation of Jiangsu Province [BK20130859]
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO, and HfO3 are discovered to be thermodynamically stable at certain pressure ranges. Two new high-pressure phases are found for Hf2O: one with space group Pnnm and anti-CaCl2-type structure, another with space group I4(1)/amd. Pnnm-HfO3 shows interesting structure, simultaneously containing oxide O2- and peroxide [O-O](2-) anions. Remarkably, it is P (6) over bar 2m-HfO rather than OII-HfO2 that exhibits the highest mechanical characteristics among Hf-O compounds. Pnnm-Hf2O, Imm(2)-Hf5O2, P (3) over bar 1m-Hf2O, and P (4) over barm(2)-Hf2O3 phases also show superior mechanical properties; theoretically these phases become metastable phases to ambient pressure and their properties can be exploited.
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