Structural and mechanical stability of rare-earth diborides

Özışık H., Deligöz E., Colakoglu K., Surucu G.

CHINESE PHYSICS B, cilt.22, sa.4, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 22 Sayı: 4
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1088/1674-1056/22/4/046202
  • Dergi Adı: CHINESE PHYSICS B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: ab initio calculations, elastic properties, hardness, rare-earth diborides, INITIO MOLECULAR-DYNAMICS, TEMPERATURE HEAT-CAPACITY, ELASTIC-CONSTANTS, TRANSITION, SUPERCONDUCTIVITY, HARDNESS, RE
  • Gazi Üniversitesi Adresli: Evet

Özet

Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2, where X = Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the hexagonal AlB2, ReB2, and orthorhombic OsB2-type structures. The lattice parameters, bulk modulus, bond distances, second order elastic constants, and related polycrystalline elastic moduli (e. g., shear modulus, Young's modulus, Poisson's ratio, Debye temperature, sound velocities) were calculated. Our results indicate that these compounds are mechanically stable in the considered structures, and according to "Chen's method", the predicted Vickers hardness shows that they are hard materials in AlB2- and OsB2-type structures.