Research of tungsten-doped diamond: First-principles studies

IF 3.2 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Nuclear Materials Pub Date : 2025-09-08 DOI:10.1016/j.jnucmat.2025.156158

Hongfei Sha , Qijun Wang , Jinglin Huang , Xiang Sun , Gai Wu , Yansong Liu , Wei Shen

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引用次数: 0

Abstract

Tungsten-doped high-density carbon (W-doped HDC) is a critical target material in nuclear fusion experiments. However, the microscopic structure of W-doped HDC remains insufficiently explored. Given that the diamond phase is a key component of HDC, the density functional theory (DFT) has been employed in this work to investigate the behavior of tungsten doping in diamond, providing insights into W incorporation in HDC. The key properties of tungsten in diamond, such as the formation energy in the bulk phase, the adsorption energy on the surface, the influence of nitrogen and oxygen elements on surface adsorption, the migration energy on the surface, and the formation energy in different carbon layers, are calculated. The significant atomic radius difference between tungsten and carbon causes substantial lattice mismatch, leading to high formation energy for tungsten doping in diamond bulk phase, which indicates doping difficulty. Additionally, the effect of carbon vacancies on tungsten doping is explored, and the results indicate that the suitable carbon vacancies can significantly reduce the formation energy, thus promoting tungsten doping in diamond.

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掺钨金刚石的第一性原理研究

掺钨高密度碳（w -掺杂HDC）是核聚变实验中的关键靶材料。然而，对w掺杂HDC的微观结构的探索还不够充分。考虑到金刚石相是HDC的关键组成部分，本研究采用密度泛函理论（DFT）研究了钨在金刚石中的掺杂行为，为钨在HDC中的掺入提供了新的见解。计算了钨在金刚石中的关键性质，如体相的形成能、表面的吸附能、氮和氧元素对表面吸附的影响、表面的迁移能以及不同碳层的形成能。钨和碳原子半径的显著差异导致了大量的晶格失配，导致钨在金刚石体相中掺杂的形成能很高，这表明掺杂困难。此外，还探讨了碳空位对钨掺杂的影响，结果表明，合适的碳空位可以显著降低形成能，从而促进钨在金刚石中的掺杂。

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.