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Chinese Physics, 2007, Vol. 16(9): 2779-2785    DOI: 10.1088/1009-1963/16/9/047
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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)
Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
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.
Keywords:  YAG      diffusion      elastic constant      molecular dynamics  
Received:  22 December 2006      Revised:  02 February 2007      Accepted manuscript online: 
PACS:  65.40.G- (Other thermodynamical quantities)  
  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)  
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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