TY - JOUR
T1 - Structural, phonon and thermodynamic properties of fcc-based metal nitrides from first-principles calculations
AU - Wang, Aijun
AU - Shang, Shunli
AU - Zhao, Dongdong
AU - Wang, Jiong
AU - Chen, Li
AU - Du, Yong
AU - Liu, Zi Kui
AU - Xu, Tao
AU - Wang, Shequan
N1 - Funding Information:
The authors thank the National Natural Science Foundation of China (NSFC) with the Grant Nos. 51028101 and 51001120 , the postdoctoral foundation of China with Grant No. 20100470060 and 201104485 , and National Basic Research Program of China No. 2010CB735807B . ZKL and SLS acknowledge the supports from the NSFC with the Grant No. 51028101 and United States National Science Foundation under the Grant No. DMR-1006557 .
PY - 2012/6
Y1 - 2012/6
N2 - 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.
AB - 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.
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U2 - 10.1016/j.calphad.2012.02.008
DO - 10.1016/j.calphad.2012.02.008
M3 - Article
AN - SCOPUS:84860611287
SN - 0364-5916
VL - 37
SP - 126
EP - 131
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
ER -