First-principles calculations of structural and thermodynamic properties of Y3Al5O12
The pseudo-potential plane-wave method using the generalized gradient approximation (GGA) within the framework of the density functional theory is applied to study the structural and thermodynamic properties of Y3Al5O12.The lattice constants and bulk modulus are calculated.They keep in good agreement with other theoretical data and experimental results.The quasi-harmonic Debye model,in which the phononic effects are considered,is applied to the study of the thermodynamic properties.The temperature effect on the structural parameters,bulk modulus,thermal expansion coefficient,specific heats and Debye temperatures in the whole range from 0 to 20 GPa and temperature range from 0 to 1500K.
A.Y3Al5O12 D.Thermodynamic properties D.Quasi-harmonic Debye model E.Density function theory (DFT)
Zuocai Huang Jing Feng Wei Pan
State Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engine State Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engine
国际会议
南京
英文
267-271
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）