期刊
JOURNAL OF NUCLEAR MATERIALS
卷 538, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.jnucmat.2020.152223
关键词
Interfaces; Cohesion; Interfacial segregation; Tungsten; First-principles calculations
资金
- National Key Research and Development Program of China [2017YFE0302400, 2017YFA0402800]
- National Natural Science Foundation of China [11735015, 51871207, 11575229, U1832206]
- Anhui Provincial Natural Science Foundation [1908085J17]
- Brazilian Ministry of Science and Technology
The fundamental understanding of interface properties is crucial in materials design and lifetime predictions. In this work, the stability, adhesion and impurity-induced embrittlement of interfaces between tungsten (W) and transition metal carbides (TMC = ZrC, TiC, TaC, HfC, MoC, and VC) have been investigated by first-principles calculations. For all the systems, the coherent W (100)-TMC(100) interfaces show better stability with lower interface energies than the semi-coherent W (110)-TMC(100) ones. The impurities hydrogen, helium, oxygen, and nitrogen tend to segregate to the coherent interfaces and act as strong embrittlers. Furthermore, the interface could provide a low-barrier channel to facilitate hydrogen and helium transport. The present work provides key mechanistic insights towards interpreting recent experimental studies of the interface structure and the hydrogen isotope retention in W-ZrC, W-TiC, and W-TaC materials under irradiation and guides the preparation of future W-based materials with good resistance to irradiation damage. (c) 2020 Elsevier B.V. All rights reserved.
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