First-principles investigation on structural, thermodynamic, and elastic properties of suboxide Zr3O phase

周虹伶，陈莉君，杨晓玲，刘许旸，孙 超，栾佰峰

doi:10.1016/S1003-6326(23)66445-3

Transactions of Nonferrous Metals Society of China >

2024 , Vol. 34 >Issue 3: 952 - 965

DOI: https://doi.org/10.1016/S1003-6326(23)66445-3

Materials Science and Engineering

First-principles investigation on structural, thermodynamic, and elastic properties of suboxide Zr₃O phase

周虹伶，陈莉君，杨晓玲，刘许旸，孙超，栾佰峰

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1. International Joint Laboratory for Light Alloys (Ministry of Education), Shenyang National Laboratory for Materials Science, College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China;
2. College of Aerospace Engineering, Chongqing University, Chongqing 400044, China;
3. Science and Technology on Reactor Fuel and Materials Laboratory, Nuclear Power Institute of China, Chengdu 610213, China;
4. State Key Laboratory of Mechanical Transmissions, Chongqing University, Chongqing 400044, China

Online published: 2025-11-04

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Abstract

The lattice dynamics and finite-temperature thermodynamic and mechanical properties of three Zr₃O polymorphs, including rhombohedral (R3-c), rhombohedral (R32), and hexagonal (P6₃22) phases, were theoretically investigated using the first-principles calculations. The calculated lattice parameters agree well with experimental values. It is confirmed that the three Zr₃O phases exhibit both dynamic and thermodynamic stability. The entropy, enthalpy, Gibbs free energy, specific heat capacity, thermal expansion coefficient, and elastic modulus as a function of temperature from 0 to 1500 K were systematically evaluated. It is found that Zr₃O (R3-c) is the ground state at 0 K followed by Zr₃O (R32) and Zr₃O (P6₃22). Structural phase transitions occur from Zr₃O (R3-c) to Zr₃O (R32) at 50 K and then to Zr₃O (P6₃22) at 540 K. Zr₃O (R32) displays superior mechanical properties compared to the other two Zr₃O phases.

Key words： first-principles; Zr₃O; lattice dynamics; thermodynamic properties; elastic modulus

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周虹伶，陈莉君，杨晓玲，刘许旸，孙超，栾佰峰 . First-principles investigation on structural, thermodynamic, and elastic properties of suboxide Zr₃O phase[J]. Transactions of Nonferrous Metals Society of China, 2024 , 34(3) : 952 -965 . DOI: 10.1016/S1003-6326(23)66445-3

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