基于第一性原理赝势平面波方法研究了具有不同结构类型的Ti-Sn体系中间相合金的基态性质,包括优化后的形成能、结合能、电荷密度和态密度等.计算结果表明,Ti-Sn体系合金的稳定性随Ti含量的增加而提高,但Ti6Sn5和Ti5Sn3的合金化能力比Ti3Sn、Ti2Sn、Ti2Sn3强得多.Ti-Sn体系合金的态密度显示了成键电子主要由Ti元素的3p、3d轨道电子和Sn元素的5p轨道电子贡献.Ti-Sn体系合金稳定性的差异主要是由于Fermi能级附近低能量区域的单位原子成键电子数不同造成的.
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