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首页> 外文期刊>Journal of Nuclear Materials: Materials Aspects of Fission and Fusion >Insight into interface cohesion and impurity-induced embrittlement in carbide dispersion strengthen tungsten from first principles
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Insight into interface cohesion and impurity-induced embrittlement in carbide dispersion strengthen tungsten from first principles

机译：洞察界面的衔接和杂质诱导的碳化物分散脆化脆性从第一个原则加强钨

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摘要

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.
机译：对界面性质的根本理解在材料设计和终身预测中至关重要。在这项工作中，通过一致原则计算研究了钨（W）和过渡金属碳化物（TMC = ZrC，TiC，TAC，HFC，MOC和VC）之间的稳定性，粘附和杂质诱导的脆化。对于所有系统，相干W（100）-TMC（100）接口显示比半相干W（110）-TMC（100）较低的接口能量更好地稳定。杂质氢，氦，氧气和氮气倾向于分离相干界面并充当强烈的壁炉。此外，界面可以提供低屏障通道以促进氢和氦气。本作本作能够在照射下解释界面结构和W-TIC和W-TAC材料中的界面结构和氢同位素保留的最近实验研究的关键机制见解，并指导具有良好抵抗力的未来W型材料的制备照射损坏。 （c）2020 Elsevier B.v.保留所有权利。

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