采用密度泛函理论的平面波方法,对Ir3Y5金属间化合物的相结构稳定性从晶体结构、生成焓、晶胞能、电子结构和弹性模量等方面进行了理论分析研究.结果发现,Ir3Y5处于低温下的α相和高温下的β相其生成焓均为负值,说明其体系是稳定的.从晶胞能和电子结构的计算证实了Ir3Y5合金的α相比β相要稳定.而弹性模量的计算显示这两种Ir3Y5合金相结构具有良好的延展性.
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