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Modeling W-V and W-Ta Alloys for Fusion Applications: Phase Stability, Short-Range Order and Point Defect Properties

Published online by Cambridge University Press:  09 March 2011

M. Muzyk ,
D. Nguyen-Manh ,
K.J. Kurzydlowski ,
N.L. Baluc  and
S.L. Dudarev
M. Muzyk
Affiliation:
Faculty of Materials Science and Engineering, Warsaw University of Technology, 02-507 Warsaw, Poland
D. Nguyen-Manh
Affiliation:
EURATOM/CCFE Fusion Association, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB, United Kingdom.
K.J. Kurzydlowski
Affiliation:
Faculty of Materials Science and Engineering, Warsaw University of Technology, 02-507 Warsaw, Poland
N.L. Baluc
Affiliation:
Centre de Recherches en Physique des Plasmas, Association EURATOM - Swiss Confederation Ecole Polytechnique Fédérale de Lausanne, ODGA-C110, 5232 Villigen PSI, Switzerland
S.L. Dudarev
Affiliation:
EURATOM/CCFE Fusion Association, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB, United Kingdom.
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Abstract

We have performed density-functional theory (DFT) calculations of phase stability, formation energies of radiation defects in tungsten-based binaries W-Ta and W-V. These alloys are candidate for DEMO divertor applications because of their high melting point and expected improved ductility and fracture toughness in comparison with tungsten. We have identified the lowest energy intermetallic compounds, which should form at low temperatures, and calculated the effective inter-atomic interactions. Using Monte-Carlo calculations, we calculated the temperature of order-disorder phase transformations for these alloys. The predicted temperature of order-disorder phase transformations is relatively low and at high temperature it is found that the short-range order is present for both alloys. Ab-initio calculations also show that vanadium atoms strongly trap self-interstitial atom defects in W-V alloys, whereas Ta atoms in W-Ta alloys have very little effect on either the formation energy or thermally activated mobility of self-interstitial atom defects.

Keywords

Walloyphase equilibria
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1298: Symposium Q/R/T – Advanced Materials for Applications in Extreme Environments , 2011 , mrsf10-1298-q06-05
Copyright
Copyright © Materials Research Society 2011

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References

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