Theoretical calculations of thermodynamic properties of tetragonal ZrO 2

Lei Jin; Liyong Ni; Qinghe Yu; Abdul Rauf; Chungen Zhou

doi:10.1016/j.commatsci.2012.07.008

Theoretical calculations of thermodynamic properties of tetragonal ZrO ₂

Lei Jin
, Liyong Ni
, Qinghe Yu
, Abdul Rauf
, Chungen Zhou^*

^*Corresponding author for this work

School of Materials Science and Engineering

Beihang University
Key Laboratory of Precision Opto-Mechatronics Technology (Ministry of Education)

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

The thermodynamic properties of tetragonal-ZrO ₂ (t-ZrO ₂) were investigated at high pressures and temperatures using plane-wave pseudopotential method within generalized gradient approximation (GGA) and the quasi-harmonic Debye model. The variations of the volume, bulk modulus, the heat capacity, entropy, Debye temperature, the Grüneisen parameter and thermal expansion coefficient of t-ZrO ₂ with pressures and temperatures were obtained and compared with the available results. The thermodynamic properties of t-ZrO ₂ have been predicted using the quasi-harmonic Debye model for the first time and the obtained results are in agreement with the previous experimental and theoretical data.

Original language	English
Pages (from-to)	170-174
Number of pages	5
Journal	Computational Materials Science
Volume	65
DOIs	https://doi.org/10.1016/j.commatsci.2012.07.008
State	Published - Dec 2012

Keywords

Debye model
First principles
Thermodynamic properties
t-ZrO

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10.1016/j.commatsci.2012.07.008

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title = "Theoretical calculations of thermodynamic properties of tetragonal ZrO 2 ",

abstract = "The thermodynamic properties of tetragonal-ZrO 2 (t-ZrO 2) were investigated at high pressures and temperatures using plane-wave pseudopotential method within generalized gradient approximation (GGA) and the quasi-harmonic Debye model. The variations of the volume, bulk modulus, the heat capacity, entropy, Debye temperature, the Gr{\"u}neisen parameter and thermal expansion coefficient of t-ZrO 2 with pressures and temperatures were obtained and compared with the available results. The thermodynamic properties of t-ZrO 2 have been predicted using the quasi-harmonic Debye model for the first time and the obtained results are in agreement with the previous experimental and theoretical data.",

keywords = "Debye model, First principles, Thermodynamic properties, t-ZrO",

author = "Lei Jin and Liyong Ni and Qinghe Yu and Abdul Rauf and Chungen Zhou",

year = "2012",

month = dec,

doi = "10.1016/j.commatsci.2012.07.008",

language = "英语",

volume = "65",

pages = "170--174",

journal = "Computational Materials Science",

issn = "0927-0256",

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TY - JOUR

T1 - Theoretical calculations of thermodynamic properties of tetragonal ZrO 2

AU - Jin, Lei

AU - Ni, Liyong

AU - Yu, Qinghe

AU - Rauf, Abdul

AU - Zhou, Chungen

PY - 2012/12

Y1 - 2012/12

N2 - The thermodynamic properties of tetragonal-ZrO 2 (t-ZrO 2) were investigated at high pressures and temperatures using plane-wave pseudopotential method within generalized gradient approximation (GGA) and the quasi-harmonic Debye model. The variations of the volume, bulk modulus, the heat capacity, entropy, Debye temperature, the Grüneisen parameter and thermal expansion coefficient of t-ZrO 2 with pressures and temperatures were obtained and compared with the available results. The thermodynamic properties of t-ZrO 2 have been predicted using the quasi-harmonic Debye model for the first time and the obtained results are in agreement with the previous experimental and theoretical data.

AB - The thermodynamic properties of tetragonal-ZrO 2 (t-ZrO 2) were investigated at high pressures and temperatures using plane-wave pseudopotential method within generalized gradient approximation (GGA) and the quasi-harmonic Debye model. The variations of the volume, bulk modulus, the heat capacity, entropy, Debye temperature, the Grüneisen parameter and thermal expansion coefficient of t-ZrO 2 with pressures and temperatures were obtained and compared with the available results. The thermodynamic properties of t-ZrO 2 have been predicted using the quasi-harmonic Debye model for the first time and the obtained results are in agreement with the previous experimental and theoretical data.

KW - Debye model

KW - First principles

KW - Thermodynamic properties

KW - t-ZrO

UR - https://www.scopus.com/pages/publications/84864946390

U2 - 10.1016/j.commatsci.2012.07.008

DO - 10.1016/j.commatsci.2012.07.008

M3 - 文章

AN - SCOPUS:84864946390

SN - 0927-0256

VL - 65

SP - 170

EP - 174

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Theoretical calculations of thermodynamic properties of tetragonal ZrO ₂

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Keywords

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