Revealing the anisotropies in elasticity, sound velocities and thermal conductivities of o-HfO2: A density functional theory investigation

IF 3.1 4区物理与天体物理 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Current Applied Physics Pub Date : 2025-06-11 DOI:10.1016/j.cap.2025.06.003

Cheng-Di Qi , Jian-Li Ma , Ze-Qing Guo , Wei-Wen Wang , Qun Wei

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Abstract

In this work, the first-principles calculations were used to investigate the anisotropies in elasticity, sound velocities and thermal conductivities of orthorhombic phase HfO₂ (termed as o-HfO₂). The parameters, such as universal anisotropic index (A^U), percent anisotropy (A_comp and A_shear) and shear anisotropic factors (A₁, A₂, and A₃) were calculated to quantitatively assess the magnitude of anisotropy. Besides, the 3D surface constructions of bulk moduli and Young's moduli were employed to demonstrate graphically the anisotropy in elastic properties. Moreover, the calculated results implied the anisotropy in sound velocities. The planar projections of minimum thermal conductivities on different planes revealed the anisotropy in thermal conductivities. These results can provide a reference for the practical application of HfO₂.

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揭示o-HfO2弹性、声速和导热系数的各向异性：密度泛函理论研究

在这项工作中，使用第一性原理计算来研究正交相HfO2（称为o-HfO2）的弹性、声速和热导率的各向异性。计算通用各向异性指数（AU）、各向异性百分比（Acomp和Ashear）和剪切各向异性因子（A1、A2和A3）等参数，定量评价各向异性的大小。此外，采用体模量和杨氏模量的三维曲面结构，从图形上展示了弹性性能的各向异性。计算结果还揭示了声速的各向异性。最小热导率在不同平面上的平面投影揭示了热导率的各向异性。这些结果可为HfO2的实际应用提供参考。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Current Applied Physics 物理-材料科学：综合

CiteScore

4.80

自引率

0.00%

发文量

213

审稿时长

33 days

期刊介绍： Current Applied Physics (Curr. Appl. Phys.) is a monthly published international journal covering all the fields of applied science investigating the physics of the advanced materials for future applications. Other areas covered: Experimental and theoretical aspects of advanced materials and devices dealing with synthesis or structural chemistry, physical and electronic properties, photonics, engineering applications, and uniquely pertinent measurement or analytical techniques. Current Applied Physics, published since 2001, covers physics, chemistry and materials science, including bio-materials, with their engineering aspects. It is a truly interdisciplinary journal opening a forum for scientists of all related fields, a unique point of the journal discriminating it from other worldwide and/or Pacific Rim applied physics journals. Regular research papers, letters and review articles with contents meeting the scope of the journal will be considered for publication after peer review. The Journal is owned by the Korean Physical Society.