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运用相图计算技术,预测了名义成分为Ti-22aAl-27Nb的Ti2AINb基合金在热处理过程中的相结构与相转变,得到了该合金的相转变温度、相比例和各相的成分等重要信息,将材料热力学中的亚晶格模型和第一性原理总能计算相结合,对Ti2AlNb基合金中的主要组成相-O相(有序正交相)中的合金元素在各个亚晶格上的占位分数和有序化行为进行了深入研究,表明O相的有序.无序转变属于具有连续变化特征的二级相变,预测结果与现有实验结果相当吻合.

参考文献

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