Mechanical properties and defective effects of bcc V-4Cr-4Ti and V-5Cr-5Ti alloys by first-principles simulations

• V-(4-5) wt.% Cr-(4-5) wt.% Ti alloys are important candidate structural materials for the first-wall and blanket in future fusion reactor. Thus it is necessary to study the fundamental mechanical properties and the irradiation effects of the V-based alloys. Within a random solid solution model, the elastic constants and ideal strength of the V-4Cr-4Ti and the V-5Cr-5Ti alloys were calculated and compared with those of pure V solid. According to the theoretical Cauchy pressure and the ratio of bulk modulus and shear modulus, both alloys exhibit good ductility. Within the 250-atom supercell, inclusion of one vacancy defect or one interstitial H (He) atom will further enhance the ductility of these alloys.

Nyckelord

VANADIUM-BASE ALLOYS

AUGMENTED-WAVE METHOD

STRUCTURAL MATERIAL

FUSION APPLICATIONS

ELASTIC-CONSTANTS

TEMPERATURE-DEPENDENCE

IRRADIATION

REACTORS

TENSILE

TRANSITION

TECHNOLOGY

TEKNIKVETENSKAP

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