Electronic origin of strain effects on solute stabilities in iron
Electronic origin of strain effects on solute stabilities in iron
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DOI：
10.1063/1.4961318
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发表时间：
2016-08
影响因子：
3.2
通讯作者：
Wei Liu;Xiang-yan Li;Yichun Xu;C. S. Liu;Yunfeng Liang
中科院分区：
文献类型：
--
作者：
Wei Liu;Xiang-yan Li;Yichun Xu;C. S. Liu;Yunfeng Liang
Nonuniform strain fields might induce the segregation of alloying solutes and ultimately lead to the mechanical performance degradation of body-centered-cubic (bcc) Fe based steels serving in extreme environments, which is worthy of investigation. In this paper, two typical volume-conserving strains, shear strain (SS) and normal strain (NS), are proposed to investigate the strain effects on solute stabilities in bcc iron by first-principles calculations. For solutes in each transition metal group, the calculated substitution energy change due to SS exhibits a linear dependence on the valence d radius of the solutes, and the slope decreases in an exponential manner as a function of the absolute difference between the Watson's electronegativity of iron and the averaged value of each transition metal group. This regularity is attributed to the Pauli repulsion between the solutes and the nearest neighboring Fe ions modulated by the hybridization of valence d bands and concluded to be originated from the chara...
