Pressure-induced novel compounds in the Hf-O system from first-principles calculations

Jin Zhang, Artem R. Oganov, Xinfeng Li, Kan-Hao Xue, Zhenhai Wang, and Huafeng Dong

Phys. Rev. B 92, 184104 – Published 13 November 2015

Abstract

Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds ${Hf}_{5} O_{2}, {Hf}_{3} O_{2}$ , HfO, and ${HfO}_{3}$ are discovered to be thermodynamically stable at certain pressure ranges. Two new high-pressure phases are found for ${Hf}_{2} O$ : one with space group Pnnm and anti- ${CaCl}_{2}$ -type structure, another with space group $I 4_{1}$ /amd. Pnnm- ${HfO}_{3}$ shows interesting structure, simultaneously containing oxide $O^{2 -}$ and peroxide [O- ${O]}^{2 -}$ anions. Remarkably, it is $P \bar{6} 2 m$ -HfO rather than OII- ${HfO}_{2}$ that exhibits the highest mechanical characteristics among Hf-O compounds. Pnnm- ${Hf}_{2} O$ , Imm2- ${Hf}_{5} O_{2}, P \bar{3} 1 m − {Hf}_{2} O$ , and $P \bar{4} m 2 − {Hf}_{2} O_{3}$ 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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Received 9 August 2015
Revised 7 October 2015

DOI:https://doi.org/10.1103/PhysRevB.92.184104

Physics Subject Headings (PhySH)

Pressure effects

Oxides

First-principles calculations

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Jin Zhang^1,*, Artem R. Oganov^2,1,3,4,†, Xinfeng Li⁵, Kan-Hao Xue⁶, Zhenhai Wang⁷, and Huafeng Dong⁸

¹Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, USA
²Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 5 Nobel Street, Moscow 143026, Russia
³Science and Technology on Thermostructural Composite Materials Laboratory, International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China
⁴Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia
⁵State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi'an Jiaotong University, Xi'an, 710049, People's Republic of China
⁶School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, China
⁷Peter Grünberg Research Center, Nanjing University of Posts and Telecommunications, Nanjing, Jiangsu 210003, China
⁸School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China

^*Corresponding author: jin.zhang.1@stonybrook.edu
^†Corresponding author: artem.oganov@stonybrook.edu

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Issue

Vol. 92, Iss. 18 — 1 November 2015

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