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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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.