First-principles study of solvent-solute mixed dumbbells in body-centered-cubic tungsten crystals

JOURNAL OF NUCLEAR MATERIALS

卷:505

Article

Suzudo, Tomoaki¹  Tsuru, Tomohito^2,3  Hasegawa, Akira⁴ 

[1] Japan Atom Energy Agcy, Ctr Computat Sci & E Syst, 2-4 Shirane Shirakata, Tokai, Ibaraki 3191195, Japan

[2] Japan Atom Energy Agcy, Ctr Basic Nucl Res, 2-4 Shirane Shirakata, Tokai, Ibaraki 3191195, Japan

[3] Kyoto Univ Yoshida, ESISM, Sakyo Ku, Honmachi, Kyoto 6068501, Japan

[4] Tohoku Univ, Dept Quantum Sci & Energy Engn, Aoba Ku, 6-6-01-2 Aramaki Aza Aoba, Sendai, Miyagi 9808579, Japan

关键词: First-principles method;    W alloys;    Mixed dumbbells;    Low-symmetrical configuration;    Migration path;   

DOI  :  10.1016/j.jnucmat.2018.03.052

来源: Elsevier

【 摘 要 】

Tungsten (W) is considered as a promising candidate for plasma-facing materials for future nuclear fusion devices, and selecting optimal alloying constituents is a critical issue to improve radiation resistance of the W alloys as well as to improve their mechanical properties. We conducted in the current study a series of first-principles calculations for investigating solvent-solute mixed dumbbells in W crystals. The results suggested that titanium (Ti), vanadium (V), and chromium (Cr) are favorable as solutes for W alloys from irradiation-effect perspectives because these elements are expected to promote vacancy-interstitial recombination without causing radiation-induced precipitation that reduces ductility of irradiated materials. (C) 2018 Elsevier B.V. All rights reserved.

【 授权许可】

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