YAG晶体中反位缺陷的固溶度计算(英文)  

Solubility Study of Antisite Defects in YAG

作　　者：崔晓晋[1] 潘伟[1] 

机构地区：[1]清华大学 新型陶瓷与精细工艺国家重点实验室,北京100084

出　　处：《稀有金属材料与工程》2013年第S1期470-472,共3页Rare Metal Materials and Engineering

摘　　要：钇铝石榴石晶体Y3Al5O12(YAG)是最常用的固体激光基体材料。YAG晶体中各种缺陷的存在对基体材料的结构和性能都有不同程度的影响。根据YAG中不同缺陷生成焓的分子动力学计算,反位缺陷的低生成焓使得其较Frenkel缺陷和Schottky缺陷更稳定存在。结合实验与分子动力学计算结果,应用热力学亚点阵模型可以得到表征YAG反位缺陷的吉布斯自由能表达式,从而可以计算得出YAG中反位缺陷的最大固溶度值。与其它实验制备结果和计算数值相比较,热力学模型计算的固溶度数值是极为合理的。Yttrium aluminum garnet Y3Al5O12 (YAG) is a most commonly used solid state laser host material. The defects in YAG can strongly affect the structure and properties of the host material in different ways. According to the study of formation energies for different defects in YAG, the antisite disorder is more preferred than the Frenkel and Schottky-like disorder in this host material. Combining the thermodynamic model and the experimental/atomistic calculation results, the Gibbs energies of the YAG with antisite defects are described, and then they could be used to study the solubility of antisite defects in YAG. Compared with other calculation results, the solubility obtained by thermodynamic, 1.73mol%, should be believable.

关 键 词：YAG 反位缺陷 热力学模型 吉布斯自由能 固溶度 

分 类 号：O645[理学—物理化学]