First-Principles Calculation on the Influence of Alloying Elements on Interfacial Features of W-Cu System
Received date: 2019-11-25
Revised date: 2020-02-21
Online published: 2020-03-18
Supported by
National Key Research and Development Program of China(2018YFB0703902);National Natural Science Foundation of China(51631002);National Funds for Distinguished Young Scholars(51425101)
The W-Cu alloy has been widely applied in metallurgy, electronics, military and other fields because of its good arc-resistance, anti-welding, heat and electricity conducting etc. In the recent years, attention to the immiscible W-Cu alloy has been shifted to the problem of stabilizing the W/Cu interface by alloying. However, there are still research lacks of the mechanisms of diffusion, segregation of alloying elements in this alloy. It, obviously, will limit the further optimizing design for the W-Cu alloy. This work is focused on the first-principle study of the electronic structure of W/Cu interfaces. Calculations showed that the same alloying elements in W-Cu system may have significant differences in grain boundary segregation and interface segregation behavior, and related micromechanism was revealed. It was demonstrated that the relationship of the segregation energies of Sc, Ti, Y and In into W/Cu interfaces and grain boundaries of pure W and Cu were related to their stability. The correlation between segregation energy and interface stability was also disclosed by the first-principle interface calculation for W-Sc and W-Y systems. Further, combined with the solute segregation calculations for the W/Cu interfaces, W grain boundaries, Cu grain boundaries and the formation energy for the Cu solid solution, the criterion for solute optimizing selection for the W-Cu system was proposed. According to which, Y was selected as the candidate alloying element to stabilize the W/Cu interface. This work proposed a more universal method for the optimal alloying element selection and may provide a new design method for the development of high-performance W-Cu alloy.
Yibing GAI , Fawei TANG , Chao HOU , Hao LU , Xiaoyan SONG . First-Principles Calculation on the Influence of Alloying Elements on Interfacial Features of W-Cu System[J]. Acta Metall Sin, 2020 , 56(7) : 1036 -1046 . DOI: 10.11900/0412.1961.2019.00401
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