Molecular dynamics simulation of thermodynamic
properties of YAG
Chen Jun;Chen Dong-Quan;Zhang Jing-Lin
【期刊名称】《中国物理：英文版》 【年(卷),期】2007(016)009
【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.
【总页数】7页(2779-2785)
【关键词】YAG, diffusion, elastic constant, molecular dynamics 【作者】Chen Jun;Chen Dong-Quan;Zhang Jing-Lin
【作者单位】Laboratory of Computational Physics, Institute of Applied Physics
and
Computational
Mathematics,
Beijing
100088,
China;Laboratory of Computational Physics, Institute of Applied Physics
and Computational Mathematics, Beijing 100088, China;Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China 【正文语种】中文 【中图分类】O4 【相关文献】
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Molecular dynamics simulation of thermodynamic properties of YAG
