采用第一原理赝势平面波方法计算了Al-Sc合金同溶体、有序相和无序相结构对应的形成焓.在无序合金的电子结构研究中,引入了可以描述元序合金结构环境的小尺寸超单胞模型--SQS模型.计算结果表明:超饱和固溶体中的Sc原子具有偏聚产生L12结构的Al3Sc析出相和L10结构的AlSc析出相的趋势.依据对各相的电子结构及电子密度分析结果,初步探讨了时效处理导致超饱和固溶体Al(Sc)中偏聚产生L12结构Al3Sc析出相的形成机理.
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