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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 crystals Y3Al5O12 (YAG) is the most commonly used solid-state laser matrix material. The existence of various defects in YAG crystal has different degrees of influence on the structure and properties of the matrix material. According to the molecular dynamics calculation of the enthalpies of formation of different defects in YAG, the low enthalpy of formation of the anti-phase defect makes it more stable than the Frenkel defect and the Schottky defect. Based on the experimental and molecular dynamics calculations, the Gibbs free energy expression that characterizes the YAG transversal defect can be obtained by using the thermodynamic sub-lattice model, and the maximum solid solution value of the anti-phase defect in YAG can be calculated. Compared with the results of other experiments and calculated values, the thermodynamic model calculated the solubility value is very reasonable.