期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 661, 期 -, 页码 553-556出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2015.11.154
关键词
CuCrZr alloy; Solution energy; Work of separation; Interface energy; Electronic structure
资金
- Key Project of ITER of Ministry of Science and Technology of China [2014GB115000]
- State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China
First principles calculation reveals that the substitution of Cu or Watoms by Zr in the Cu/W interface is energetically favorable with big negative solution energy, suggesting that the Zr atoms in the CuCrZr alloy have the tendency to segregate to the Cu/W interface area. Calculations also show that the Zr substitution for Cu atom has only a negligible effect on cohesion properties of Cu/W interface, while the substitution of Watom by Zr could significantly increase the interface strength and interface stability of the Cu/W interface, which seems good to the performance and lifetime of the Cu/W interface. In addition, the effects of Zr alloying on interface properties are discussed in terms of electronic structures to provide a deeper understanding, and the calculated results are in excellent agreement with experimental observations in the literature. (C) 2015 Elsevier B.V. All rights reserved.
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