Combined effects of metallic dopants and nonmetallic impurities on interface cohesion in tungsten alloys by first-principles

IF 2.8 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Nuclear Materials Pub Date : 2024-11-22 DOI:10.1016/j.jnucmat.2024.155536

Y.X. Zhang , Y.G. Zhang , Z.M. Xie , X.Y. Li , Y.C. Xu , R. Liu , C.S. Liu , X.B. Wu

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引用次数: 0

Abstract

The effect of element segregation on interface cohesion demonstrates significant potential in tailoring the mechanical performances of materials. In this study, we have investigated the impact of co-segregation of transition metal (Re, Zr and Ti) and non-metallic impurity elements (O and C) on the cohesion properties of two typical interfaces, W/HfC phase boundary (PB) and Σ5(310) grain boundary (GB) in W alloys, using first-principles calculations. Our findings reveal that O atom exhibits comparable segregation tendency at both the PB and GB interfaces, but the PB has a stronger resistance to O-embrittlement than the GB. C atom preferentially segregates at the GB and enhances the interface cohesion. In addition, Re atoms tend to segregate at both the interfaces and enhance the interface cohesion. Co-segregation of Zr/Ti and O atoms at the interface leads to a reduction in impurity O concentration within the W matrix, and further decreases the interface cohesion. In contrast, C atom mitigates the GB embrittlement induced by Zr/Ti atom owing to the formation of W-C bonds. This work deepens the understanding of how the co-segregation of alloying and non-metallic impurity elements affects the interface properties, offering theoretical guidance for optimizing the mechanical performance of W-based materials.

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基于第一性原理的金属掺杂剂和非金属杂质对钨合金界面凝聚的联合影响

元素偏析对界面黏聚力的影响在调整材料的力学性能方面具有重要的潜力。本研究采用第一性原理计算方法，研究了过渡金属（Re、Zr和Ti）和非金属杂质元素（O和C）的共偏析对W合金中W/HfC相界（PB）和Σ5（310）晶界（GB）两种典型界面内聚性能的影响。结果表明，在PB和GB界面处，O原子表现出相当的偏析倾向，但PB对O脆化的抵抗能力强于GB。C原子在晶界上优先偏析，增强了界面内聚性。此外，Re原子倾向于在两个界面上偏析，增强了界面的内聚性。界面处Zr/Ti和O原子的共偏析导致W基体内杂质O浓度降低，进一步降低了界面的内聚力。相反，C原子由于形成W-C键而减轻了Zr/Ti原子引起的GB脆。本工作加深了对合金与非金属杂质元素共偏析对界面性能影响的认识，为优化w基材料的力学性能提供了理论指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Nuclear Materials 工程技术-材料科学：综合

CiteScore

5.70

自引率

25.80%

发文量

601

审稿时长

63 days

期刊介绍： The Journal of Nuclear Materials publishes high quality papers in materials research for nuclear applications, primarily fission reactors, fusion reactors, and similar environments including radiation areas of charged particle accelerators. Both original research and critical review papers covering experimental, theoretical, and computational aspects of either fundamental or applied nature are welcome. The breadth of the field is such that a wide range of processes and properties in the field of materials science and engineering is of interest to the readership, spanning atom-scale processes, microstructures, thermodynamics, mechanical properties, physical properties, and corrosion, for example. Topics covered by JNM Fission reactor materials, including fuels, cladding, core structures, pressure vessels, coolant interactions with materials, moderator and control components, fission product behavior. Materials aspects of the entire fuel cycle. Materials aspects of the actinides and their compounds. Performance of nuclear waste materials; materials aspects of the immobilization of wastes. Fusion reactor materials, including first walls, blankets, insulators and magnets. Neutron and charged particle radiation effects in materials, including defects, transmutations, microstructures, phase changes and macroscopic properties. Interaction of plasmas, ion beams, electron beams and electromagnetic radiation with materials relevant to nuclear systems.