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
陈军, 陈栋泉, 张景琳
Chen Jun(陈军)†, Chen Dong-Quan(陈栋泉), and Zhang Jing-Lin(张景琳)
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.
中图分类号: (Other thermodynamical quantities)