Mechanical properties and defective effects of bcc V-4Cr-4Ti and V-5Cr-5Ti alloys by first-principles simulations
2011 (English)In: Computational materials science, ISSN 0927-0256, Vol. 50, no 9, 2727-2731 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2011. Vol. 50, no 9, 2727-2731 p.
VANADIUM-BASE ALLOYS, AUGMENTED-WAVE METHOD, STRUCTURAL MATERIAL, FUSION APPLICATIONS, ELASTIC-CONSTANTS, TEMPERATURE-DEPENDENCE, IRRADIATION, REACTORS, TENSILE, TRANSITION
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-37267DOI: 10.1016/j.commatsci.2011.04.027ISI: 000292852000027ScopusID: 2-s2.0-79957450880OAI: oai:DiVA.org:kth-37267DiVA: diva2:433244
QC 201108092011-08-092011-08-082011-08-09Bibliographically approved