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The structural correlation and mechanical properties in amorphous hafnium oxide under pressure

School of Engineering Physics, Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi 100000, Vietnam

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Nguyen-Trung Do

School of Engineering Physics, Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi 100000, Vietnam

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Nguyen-Ngoc Trung

School of Engineering Physics, Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi 100000, Vietnam

E-mail Address: trung.nguyenngoc@hust.edu.vn

Corresponding author.

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Le-Van Vinh

Phenikaa University, Yen Nghia, Ha Dong, Hanoi 100000, Vietnam

E-mail Address: vinh.levan@phenikaa-uni.edu.vn

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https://doi.org/10.1142/S0217979220401499Cited by:0 (Source: Crossref)

This article is part of the issue:

Special Issue on the Physics and Mechanics of New Materials and Their Application
Guest Editors: Yun Hae Kim, Banh Tien Long, I. A. Parinov and S.-H. Chang

Abstract

The classical molecular dynamics (MD) technique was used to investigate the atomistic structure of amorphous hafnium oxide (HfO₂) under pressure. The local atomic structure and the liquid-solid transition of HfO₂ were analyzed for the pair radical distribution functions, bond angle distributions and coordination number. The simulation reveals that although the fractions of structural units HfO $_{x}$ and OHf $_{y}$ strongly change with the density, the partial bond angle distributions of these structural units are almost identical for all constructed models. This result has enabled us to establish a relationship between the bond angle distributions and the fractions of structural units.

Keywords:

PACS: 02.70.Ns

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