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Self-interstitial configurations in hcp Zr: a first principles analysis

✍ Scribed by Samolyuk, G.D.; Golubov, S.I.; Osetsky, Y.N.; Stoller, R.E.


Book ID
120441261
Publisher
Taylor and Francis Group
Year
2013
Tongue
English
Weight
210 KB
Volume
93
Category
Article
ISSN
0950-0839

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The thermodynamic properties of solid solutions with body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures in the Al-TM (TM = Ti, Zr and Hf) systems are calculated from first-principles using cluster expansion (CE), Monte-Carlo simulation and supercell meth