本文用实空间格林函数递推方法,计算了含杂质Mg,W的γ′-Ni_3Al相的电子结构,结果表明,Mg和W原子进入γ′相后都失去部分外层电子,使得原子半径减小,从而有利于杂质以替代方式进入γ′相;Mg和W原子同时进入γ′相,使Mg与γ′基体之间的相互作用增强,有利于γ′相产生稳定结构。
The calculation of electronic structure of γ'-Ni_3 Al phase with orwithout Mg and W by the Recusion and LCAO mehtods clarified that Mg and Watoms lose their outer electrons partially after they entered γ'-Ni_3 Al. It causes thereduction of the radii of atoms (so it is preferable for Mg atom to enter γ' phase bythe substitution). Thus, the interaction between Mg and γ'-phase matrix may bestrengthened and a more stable structure of γ'-phase may be formed while Mg andW entered simultaneously γ'-Ni_3 Al.
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