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

Tomoaki Suzudo, Tomohito Tsuru, Akira Hasegawa

Index: 10.1016/j.jnucmat.2018.03.052

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Abstract

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.