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Ab initio calculations about intrinsic point defects and He in W

โœ Scribed by C.S. Becquart; C. Domain

Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
160 KB
Volume
255
Category
Article
ISSN
0168-583X

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โœฆ Synopsis

We have used ab initio calculations in the framework of the density functional theory to determine the properties of the self-interstitial atom, the vacancy, vacancy clusters and He in tungsten. The most stable configuration for the self-interstitial atom is the h1 1 1i dumbbell. The divacancy is not stable and a strong repulsion is observed especially in second nearest neighbour position. The most stable configuration for interstitial He is in tetrahedral position. The interactions of He atoms with a vacancy are found to be in very good agreement with the experimental data.

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