Crystal structure, electronic and elastic properties for novel Hf3AlN and Zr3AlN ceramics explored by first principles studies

• Published in: Physica. B, Condensed matter Condensed matter, 2012-02, Vol.407 (3), p.547-550
• Main Authors: Feng, Wenxia, Hu, Haiquan, Cui, Shouxin, Zhang, Guiqing, Lv, Zengtao, Xiao, Xiaoguang, Gong, Zizheng
• Format: Article
• Language: English
• Subjects: Condensed matter; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Covalent bonds; Crystal structure; Density of states; Elastic constants; Elasticity, elastic constants; Electron density of states and band structure of crystalline solids; Electron states; Electronics; Exact sciences and technology; Fermi surfaces; Mathematical analysis; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Other inorganic compounds; Physics
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2011.11.042

Investigations into crystal structure, electronic and elastic properties of M3AlN (M=Hf, Zr) had been conducted by plane-wave pseudopotential calculations. The absence of band gap at the Fermi level and the finite value of the density of states at the Fermi energy reveal the metallic behavior of these two compounds. The charge density distributions and density of states indicate that there exist relatively soft Al-M and strong N-M covalent bonds, which might be contributed to layered chemical bonding character of M3AlN. By analyzing Cauchy pressure and the bulk modulus to C44 ratio, Hf3AlN was predicted to be more ductile than Zr3AlN.