Ti-Sn体系合金稳定性及其电子结构的研究  

Study of Structure Stabilities and Electronic Characteristics of Ti-Sn Intermetallic Compounds

作　　者：彭森[1] 吴孟强[1] 王秀锋[2] 张树人[1] 何茗[1] 

机构地区：[1]电子科技大学电子薄膜与集成器件国家重点实验室,成都610054 [2]湘潭大学材料与光电物理学院,湘潭411105

出　　处：《材料导报》2010年第22期73-76,共4页Materials Reports

基　　金：四川省青年基金资助项目(JS0303001)

摘　　要：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。A first-principles pseudopotential plane-wave method based on density functional theory is used to in- vestigate the formation energy, cohesive energy and electronic structure of Ti-Sn intermetallic compounds with different types of structures. The calculated results indicate that the structure stability of Ti-Sn alloy will become higher with increasing Ti element, while the alloying abilities of Ti5Sn3 and Ti6 Sn5 are much stronger than Ti3 Sn, Ti2 Sn and Ti2 Sn3. The densities of states（DOS） of these intermetallic compounds reveal that the bonding mainly occurrs among the valence electrons of Ti 3p, 3d and Sn 5p orbits. The discrepancy in the stability of Ti-Sn intermetallic compounds can be attributed to the variation of bonding electron numbers at low-energy region of Fermi level.

关 键 词：第一性原理 形成能 结合能 电荷密度 态密度 

分 类 号：O613.71[理学—无机化学]