Structural, phonon and thermodynamic properties of fcc-based metal nitrides from first-principles calculations

被引：24

作者：

Wang, Aijun ^{[1
]}

Shang, ShunLi ^{[2
]}

Zhao, Dongdong ^{[1
]}

Wang, Jiong ^{[1
,2
]}

Chen, Li ^{[1
]}

Du, Yong ^{[1
]}

Liu, Zi-Kui ^{[2
]}

Xu, Tao ^{[3
]}

Wang, Shequan ^{[3
]}

机构：

[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China

[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[3] State Key Lab Cemented Carbides, Zhuzhou 412000, Hunan, Peoples R China

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2012年 / 37卷

基金：

中国国家自然科学基金; 美国国家科学基金会;

关键词：

Metal nitrides; Thermodynamics; Phonon; First-principles calculations; AB-INITIO; ELECTRONIC-PROPERTIES; STATE PROPERTIES; CUBIC CARBIDES; TI-N; PHASE; AL; STABILITY; NANOCOMPOSITES;

D O I：

10.1016/j.calphad.2012.02.008

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Structural, phonon, and thermodynamic properties of fcc-based metal nitrides MN (M = Ti, Al, Zr, Hf) have been investigated by first-principles calculations within the local density approximation (LDA) and the generalized gradient approximation (GGA). The supercell method for lattice dynamics is utilized to calculate the phonon density of states, and the thermodynamic properties (heat capacity, enthalpy, entropy, and Gibbs energy) of these nitrides at elevated temperatures are predicted via the quasiharmonic approximation. We find that the lattice parameters predicted by GGA agree well with experiments compared to those from LDA. The GGA predicts a larger bond length and a smaller bulk modulus than those from LDA. It is found that the vibrational contribution to Gibbs energy is larger for HfN in comparison with other metal nitrides due to its higher population of phonon density of state in the low frequency region. Calculated structural, phonon, and thermodynamic properties are in good agreement with the available experiments and CALPHAD-type evaluations. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：126 / 131

页数：6

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