First-principles model for phase stability, radiation defects and elastic properties of W–Ta and W–V alloys

Marek Muzyk , D. Nguyen-Manh , Jan Wróbel , Krzysztof Kurzydłowski , Nadine Baluc , Sergei Dudarev


Tungsten alloys are candidate materials for DEMO divertor applications because of their high melting point and low sputtering yield. We explore, using ab initio methods, the phase stability trend of W–Ta and W–V alloys. The available experimental phase diagrams of these alloys describe phase stability only in the high temperature limit. In this study, structural and phase stability, point defects and anisotropic elasticity properties of binary W–Ta and W–V alloys are investigated as functions of alloy composition, through a combined density functional theory and Monte-Carlo approach. For W–Ta alloys we find that for the more stable phases the order–disorder transition temperature is close to 600 K. This is coherent with recent mechanical test, which show that the ductile-to-brittle transition temperatures of all the W–V and W–Ta alloys are higher than that of pure W.
Author Marek Muzyk
Marek Muzyk,,
, D. Nguyen-Manh
D. Nguyen-Manh,,
, Jan Wróbel (FMSE / DMD)
Jan Wróbel,,
- Division of Materials Design
, Krzysztof Kurzydłowski (FMSE / DMD)
Krzysztof Kurzydłowski,,
- Division of Materials Design
, Nadine Baluc
Nadine Baluc,,
, Sergei Dudarev - Culham Science Centre for Fusion Energy
Sergei Dudarev,,
Journal seriesJournal of Nuclear Materials, ISSN 0022-3115
Issue year2013
Publication size in sheets0.5
Keywords in Polishstopy W, teoria funkcjonału gęstości, stabilność fazowa, defekty radiacyjne, właściwości sprężyste
Keywords in EnglishW alloys, density functional theory, phase stability, radiation defects, elastic properties
ASJC Classification2104 Nuclear Energy and Engineering; 2500 General Materials Science; 3106 Nuclear and High Energy Physics
Languageen angielski
Score (nominal)40
ScoreMinisterial score = 30.0, 05-09-2019, ArticleFromJournal
Ministerial score (2013-2016) = 40.0, 05-09-2019, ArticleFromJournal
Publication indicators WoS Citations = 7; Scopus SNIP (Source Normalised Impact per Paper): 2013 = 1.967; WoS Impact Factor: 2013 = 2.016 (2) - 2013=2.09 (5)
Citation count*13 (2020-08-22)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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