利用嵌入原子方法研究了掺杂第三组元(Cr,Mo,W)的Ti3Al合金的结构性质、形成焓以及力学性能,结果表明,计算得到的合金形成焓与体积都随掺杂浓度的增加而减小,并且不同掺杂元素对合金的力学影响各不相同,低量掺杂Mo和W元素会减少合金的硬度,Cr替代Ti晶位会增强合金的硬度,其计算结果与相应的实验结果相吻合.
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