摘要
采用“固体与分子经验电子理论”计算了Mn ,Nb合金化对TiAl价电子结构参数的影响 ,并在此基础上分析了Mn ,Nb合金化对TiAl合金脆性的影响。结果表明 :在TiAl晶胞中 ,Ti,Al原子的杂阶分别为 13 ,4,共价电子在总价电子中所占比例为 78.8% ;加入Mn后 ,Ti,Al和Mn的杂阶分别为 12 ,4和 11,共价电子在总价电子中所占比例为 73 .87% ,TiAl合金键合的共价成分降低 ,因而Mn的加入可以改善TiAl的脆性 ;而Nb加入后Ti,Al和Nb的杂阶分别为 12 ,4和 7,共价电子在总价电子中所占比例为 79.2 % ,TiAl键合的共价成分有所提高 ,从而Nb的加入可能进一步降低TiAl的延性。
The effect of Mn, Nb on the electronic structure and the brittleness of TiAl was calculated by the “empiric electron theory of solid and molecule”. Results show that: in a space unit of TiAl, the hybridization ranks of Ti, Al are 13, 4, and the proportion of covalent electron in total valence electron is 78 8%. When Mn is added, the hybridization ranks of Ti, Al, Mn are 12, 4, 11, and the proportion of covalent electron in total valence electron is 73.87%. Adding Mn can lower the covalent bonding degree of TiAl, thereafter the brittleness of TiAl can be mitigated. On the other hand, When Nb is added, the hybridization ranks of Ti, Al, Nb are 12, 4, 7, and the proportion of covalent electron in total valence electron is 79.2%. Adding Nb will raise the covalent bonding degree of TiAl, thereafter an unfavorable effect on the deformation ability of TiAl will appear.
出处
《稀有金属》
EI
CAS
CSCD
北大核心
2004年第2期350-353,共4页
Chinese Journal of Rare Metals
基金
福建省自然科学基金资助项目 (E9910 0 0 7
1999~ 2 0 0 2 )
关键词
电子结构
“余氏理论”
TiAl
锰
铌
脆性
electronic structure
“Yu theory”
TiAl
manganese
niobium
brittleness
