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.
Received: 22 December 2006
Revised: 02 February 2007
Accepted manuscript online:
(Elasticity and anelasticity, stress-strain relations)
Fund: Project supported by the
National Natural Science Foundation of China (Grant No~10744002).
Cite this article:
Chen Jun(陈军), Chen Dong-Quan(陈栋泉), and Zhang Jing-Lin(张景琳) Molecular dynamics simulation of thermodynamic properties of YAG 2007 Chinese Physics 16 2779
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