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Acta Metall Sin  2020, Vol. 56 Issue (7): 1036-1046    DOI: 10.11900/0412.1961.2019.00401
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First-Principles Calculation on the Influence of Alloying Elements on Interfacial Features of W-Cu System
GAI Yibing, TANG Fawei, HOU Chao, LU Hao, SONG Xiaoyan()
Key Laboratory of Advanced Functional Materials, Education Ministry of China, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China
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Abstract  

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.

Key words:  first-principle      W-Cu composite material      solute segregation      interfacial characteristic     
Received:  25 November 2019     
ZTFLH:  TG131  
Fund: National Key Research and Development Program of China(2018YFB0703902);National Natural Science Foundation of China(51631002);National Funds for Distinguished Young Scholars(51425101)
Corresponding Authors:  SONG Xiaoyan     E-mail:  xysong@bjut.edu.cn

Cite this article: 

GAI Yibing, TANG Fawei, HOU Chao, LU Hao, SONG Xiaoyan. First-Principles Calculation on the Influence of Alloying Elements on Interfacial Features of W-Cu System. Acta Metall Sin, 2020, 56(7): 1036-1046.

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https://www.ams.org.cn/EN/10.11900/0412.1961.2019.00401     OR     https://www.ams.org.cn/EN/Y2020/V56/I7/1036

Fig.1  Schematics of segregation models for grain boundaries and interface in W-Cu system
(a) W grain boundary (b) Cu grain boundary (c) W/Cu interface
Bond typeMulliken populationBond length / nm
Cu—W0.250.256
Cu—Cu0.10~0.700.256~0.266
W—W0.90~1.800.266~0.300
Table 1  Mulliken populations and bond lengths correspo-nding to various bonds in the W(111)/Cu(111) interface model
Fig.2  Local density of states (LDOSs) (a), local charge density (LCD) distribution (b) and local charge density difference (LCDD) distribution (c) of W and Cu atoms in the W(111)/Cu(111) interface model (E—energy)
Fig.3  Segregation behavior of solute elements into the W side and Cu side at the W/Cu interface (ΔEseg—segregation energy)
Fig.4  Segregation energies of different elements at three sites of W (a) and Cu (b) grain boundaries (1, 2, 3 represent different sites in Fig.1)
Fig.5  The local charge densities and local charge density differences of In element after segregation into Cu interface (a), W side of W/Cu interface (b) and Cu side of W/Cu interface (c)
Fig.6  Model diagrams and population analyses of Sc and Y elements at the W grain boundary before and after segregation
(a) before Y segregation (b) after Y segregation (c) before Sc segregation (d) after Sc segregation
Fig.7  LDOSs of W1 and W3 before Sc segregation (a), W1 and Sc after Sc segregation (b), W1 and W3 before Y segregation (c), W1 and Y after Y segregation (d) in Fig.6
Fig.8  Distributions of local charge density (left) and local charge density difference (right) of Sc element in W grain boundary
(a) before Sc segregation (b) after Sc segregation
ElementEW/Cu / eVEW / eVECu / eVEform / eV
Sc-0.68-0.84-1.15-0.26
Ti-0.370.09-0.670.21
Y-0.82-2.17-1.790.89
In-0.82-1.46-0.800.53
Table 2  Properties of alloying elements in W-Cu system
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