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

Aijun Wang, Shunli Shang, Dongdong Zhao, Jiong Wang, Li Chen, Yong Du, Zi Kui Liu, Tao Xu, Shequan Wang

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)126-131
Number of pages6
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
StatePublished - Jun 2012

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications


Dive into the research topics of 'Structural, phonon and thermodynamic properties of fcc-based metal nitrides from first-principles calculations'. Together they form a unique fingerprint.

Cite this