First-principles study on stability, adhesion and fracture properties of ZrO2/W interface in composite materials

材料科学 离子键合 晶界 复合材料 脆性 立方氧化锆 表面能 共价键 凝聚力(化学) 陶瓷 极限抗拉强度 厚板 冶金 离子 结构工程 化学 有机化学 工程类 微观结构
作者
Chunju Hou,Xu Zhang,Yange Zhang,Xiangyan Li,Yichun Xu,Jinping Liu,C.S. Liu,Xuebang Wu
出处
期刊:Journal of Nuclear Materials [Elsevier BV]
卷期号:560: 153510-153510 被引量:7
标识
DOI:10.1016/j.jnucmat.2022.153510
摘要

Zirconia/tungsten (ZrO2/W) interface is easily formed during the preparation of W-Zr and W-ZrC composites for plasma-facing materials. But there is little information available about the stability, cohesion and bonding of ZrO2/W interface at the atomic scale. Therefore, the thermodynamic stability, mechanical properties and electronic structure of t-ZrO2(001)/W(001) interfaces have been calculated using first-principles calculations. Five kinds of interface bonding structures were considered, and it is found that the two sandwich-like interfaces with one or two stoichimetric ZrO2(001) layers between two W(001) slabs have lower interface energies and better stability than the three precipitate-like interfaces with a ZrO2(001) slab stacked on a W(001) slab, which means that an ultrathin zirconia film tends to form and may promote the grain refinement in W. The analyses of mechanical properties including the work of separation, fracture energy and tensile strengths show that the mechanical failure of the interfaces is inclined to initiate at the interfacial W-O and the O-O bonds, and the ZrO2(001)/W(001) interfaces are less stable against brittle fracture than bulk W and clean W grain boundaries, which implies that the precipitate of ZrO2 particles may act as the crack initiation sites during stretching. Furthermore, the electronic structures analysis indicates that the interfacial W-O bond has some property of covalent and ionic feature. This work could provide a deep understanding of stability, cohesion and fracture properties of ZrO2/W interfaces.
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