A first-principles study of the site preference of Cr in B2 NiAl
First-principles calculations were performed to study the site preference of Cr in B2 NiAl. The Wagner–Schottky model was adopted to predict the finite temperature site occupancy behavior of Cr in B2 NiAl. Our calculations show that the site preference of Cr in B2 NiAl varies strongly with both allo...
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| Published in | Scripta materialia Vol. 54; no. 3; pp. 405 - 410 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
New York, NY
Elsevier Ltd
01.02.2006
Elsevier Science |
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| Abstract | First-principles calculations were performed to study the site preference of Cr in B2 NiAl. The Wagner–Schottky model was adopted to predict the finite temperature site occupancy behavior of Cr in B2 NiAl. Our calculations show that the site preference of Cr in B2 NiAl varies strongly with both alloy composition and temperature. |
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| AbstractList | First-principles calculations were performed to study the site preference of Cr in B2 NiAl. The Wagner Schottky model was adopted to predict the finite temperature site occupancy behavior of Cr in B2 NiAl. Our calculations show that the site preference of Cr in B2 NiAl varies strongly with both alloy composition and temperature. |
| Author | Sordelet, D.J. Gleeson, B. Jiang, C. |
| Author_xml | – sequence: 1 givenname: C. surname: Jiang fullname: Jiang, C. email: chaoisu@iastate.edu organization: Department of Materials Science and Engineering, Iowa State University, 3308 Gilman Hall, Ames, IA 50011, USA – sequence: 2 givenname: D.J. surname: Sordelet fullname: Sordelet, D.J. organization: Department of Materials Science and Engineering, Iowa State University, 3308 Gilman Hall, Ames, IA 50011, USA – sequence: 3 givenname: B. surname: Gleeson fullname: Gleeson, B. organization: Department of Materials Science and Engineering, Iowa State University, 3308 Gilman Hall, Ames, IA 50011, USA |
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| Keywords | Point defects Site preference Nickel aluminides Nickel base alloys Intermetallic compound Point defect Nickel Aluminides Aluminium alloy |
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| Snippet | First-principles calculations were performed to study the site preference of Cr in B2 NiAl. The Wagner–Schottky model was adopted to predict the finite... First-principles calculations were performed to study the site preference of Cr in B2 NiAl. The Wagner Schottky model was adopted to predict the finite... |
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| SubjectTerms | Applied sciences Exact sciences and technology Metals. Metallurgy Nickel aluminides Point defects Site preference |
| Title | A first-principles study of the site preference of Cr in B2 NiAl |
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