中国物理B ›› 2007, Vol. 16 ›› Issue (9): 2779-2785.doi: 10.1088/1009-1963/16/9/047

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Molecular dynamics simulation of thermodynamic properties of YAG

陈军, 陈栋泉, 张景琳   

  1. Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • 收稿日期:2006-12-22 修回日期:2007-02-02 出版日期:2007-09-20 发布日期:2007-09-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No~10744002).

Molecular dynamics simulation of thermodynamic properties of YAG

Chen Jun(陈军)†, Chen Dong-Quan(陈栋泉), and Zhang Jing-Lin(张景琳)   

  1. Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • Received:2006-12-22 Revised:2007-02-02 Online:2007-09-20 Published:2007-09-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No~10744002).

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摘要： In this paper we study the thermodynamic properties of Y$_{3}$Al$_{5}$O$_{12}$ (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, 469.71kJ/mol, respectively. Comparing with experimental creep activation energy of YAG confirms that cation Y can restrict the diffusional creep rate of crystal YAG.

Abstract: In this paper we study the thermodynamic properties of Y$_{3}$Al$_{5}$O$_{12}$ (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, 469.71kJ/mol, respectively. Comparing with experimental creep activation energy of YAG confirms that cation Y can restrict the diffusional creep rate of crystal YAG.

Key words: YAG, diffusion, elastic constant, molecular dynamics

中图分类号:  (Other thermodynamical quantities)

  • 65.40.G-
62.20.D- (Elasticity) 62.20.Hg (Creep) 64.70.D- (Solid-liquid transitions) 66.30.H- (Self-diffusion and ionic conduction in nonmetals) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)