α2合金含V、Nb、Mo相界面价电子结构计算及β相增韧机制分析  

Calculation of the valence electron structures of the biphase interfaces with V,Nb,Mo in α_2 alloy and investigation on the toughening mechanism of β phase

作　　者：刘伟东[1] 屈华[1] 张坤[1] 刘志林[1] 

机构地区：[1]辽宁工学院材料与化学工程学院,辽宁锦州121001

出　　处：《材料科学与工艺》2008年第1期131-134,共4页Materials Science and Technology

基　　金：辽宁省自然科学基金(20031083);辽宁省教育厅科学研究项目(202163348)

摘　　要：计算了含V、Nb、Mo的α2合金相界面的价电子结构.利用合金相界面价电子结构信息-界面结合因子,即异相界面共价电子密度ρ、共价电子密度差Δρ,使界面电子密度保持连续的原子状态组数σ,分析了单相α2合金与多相α2合金相界面的价电子结构.发现α2合金相界面价电子结构与合金强韧性有密切关系;延性β相的引入,不仅引进了塑性相,而且改善了α2合金薄弱的相界面电子结构与键结合,增加了界面稳定性,进而钝化了裂纹源,阻碍了裂纹扩展,提高了合金的强韧性.The valence electron structures of the biphase interfaces with V,Nb,Mo in α2 alloy were calculated with the empirical electron theory of solids and molecules and the improved Thomas-Fermi-Dirac theory.The valence electron structures of the biphase interfaces in single-phase and multiphase α2 alloy are investigated with the interface conjunction factors： the electron density of phase interface ρ,the electron density difference of phase interface Δρ,and the number of atom state groups σ.The toughening mechanism of β phase in α2 alloy that improving the unsubstantial electron structures and binding bonds,increasing the stability of interfaces,dulling and cumbering cracks,and enhancing the obdurability,was explained on the electron structure level.

关 键 词：α2合金 异相界面 增韧机制 价电子结构 计算 

分 类 号：TG111.1[金属学及工艺—物理冶金]