Evaluation of Mechanical and Thermodynamic Properties of BaZn compound by DFT

Kars Durukan İ., Çiftci Y.

ECRES-2021, İstanbul, Turkey, 21 - 23 April 2021, pp.544-548

  • Publication Type: Conference Paper / Full Text
  • City: İstanbul
  • Country: Turkey
  • Page Numbers: pp.544-548
  • Gazi University Affiliated: Yes


The mechanical and thermodynamic properties of the BaZn compound, which crystallizes in the B2 structure, have been studied by the first principles method based on the Generalized Gradient Approach (GGA) using the VASP program. Melting temperature, Debye temperature and directional sound velocities were determined using elastic constants. Low Young's and shear modulus showed this compound to be soft materials [1]. BaZn intermetallic compound has brittle property according to Paugh criterion and Paisson ratio calculated from elastic constants. In addition, the low value in the Debye temperature determined the softness of the material [2]. Thermodynamic properties under different pressure and temperature such as bulk modules, Debye temperature and Gruneissen parameter were determined using the quasi-harmonic Debye model.