Molecular dynamics simulation of thermodynamic properties of YAG

• 来源期刊: 中国物理（英文版）
• 关键词: YAG diffusion elastic constant molecular dynamics
• 年，卷（期）: 2007,（9）
• 页码范围: 2779-2785
• 页数: 7页
• 语种: 英文

摘要

In this paper we study the thermodynamic properties of Y3Al5O12 (YAG) by using molecular dynamic method combined with two- and three-body potentials. The dependences of melting process, elastic constant and diffusion coefficient on temperature of crystal YAG are simulated and compared with the experimental results. Our results show that anion O has the biggest self-diffusivity and cation Y has the smallest self-diffusivity in a crystal YAG. The calculated diffusion activation energies of ions O, Al and Y are 282.55, 439.46, 469.71k J/mol, respectively. Comparing with experimental creep activation energy of YAG confirms that cation Y can restrict the diffusional creep rate of crystal YAG.