First-principles calculations of mechanical and thermodynamic properties of YAlO3
First-principles calculations are performed to investigate the crystal structure,electronic properties,the elastic properties,hardness and thermodynamic properties of YAlO3.The calculated ground-state quantities such as lattice parameter,bulk modulus and its pressure derivative,the band structure and densities of states were in favorable agreement with previous works and the existing experimental data.The elastic constants C(u),the aggregate elastic moduli (B,G,E).the Poissons ratio,and the elastic anisotropy have been investigated.YAlO3 exhibits a slight elastic anisotropy according to the universal elastic anisotropy index A(u)-0.24.The estimated hardness for YAlO3 is consistent with the experimental value,and Al-O bond in AlO6 octahedra plays an important role in the high hardness.The Y-O bonds in YO12 polyhedra exhibit different characteristic.Using the quasi-harmonic Debye model considering the phonon effects,the temperature and pressure dependencies of bulk modulus,heat capacity and thermal expansion coefficient are investigated systematically in the ranges of 0-20 GPa and 0-1300 K.
YAlO3 Density functional theory (DFT) Elasticity Thermodynamic property
Zuocai Huang Jing Feng Wei Pan
State Key Laboratory of New Ceramics and Fine Processing.Department of Materials Science and Enginee State Key Laboratory of New Ceramics and Fine Processing.Department of Materials Science and Enginee
国际会议
南京
英文
260-266
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）