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Prediction of metastable phase formation in an immiscible Cu–Cr system from interatomic potential and ab initio calculation

Published online by Cambridge University Press:  03 March 2011

H. R. Gong ,
L. T. Kong  and
B. X. Liu
H. R. Gong
Affiliation:
Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China; and State Key Laboratory of Solid-State Microstructure, Nanjing University, Nanjing 210093, People's Republic of China
L. T. Kong
Affiliation:
Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China; and State Key Laboratory of Solid-State Microstructure, Nanjing University, Nanjing 210093, People's Republic of China
B. X. Liu*
Affiliation:
Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China; and State Key Laboratory of Solid-State Microstructure, Nanjing University, Nanjing 210093, People's Republic of China
*
a)Author to whom correspondence should be addressed. e-mail: [email protected]
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Abstract

Ab initio calculation was performed to predict the structures, lattice constants, and cohesive energies of metastable Cu75Cr25 and Cu50Cr50 phases. An n-body Cu–Cr potential was derived through fitting to some ab initio calculated results and was capable of reproducing some intrinsic properties of the Cu–Cr system. Based on the derived potential, molecular dynamics simulations predicted that for a Cu100−xCrx alloy, the face-centered-cubic structure is more stable than the body-centered-cubic (bcc) one when 0 ≤ x ≤ 25, while the bcc structure becomes energetically favored when 25 < x ≤ 100. Interestingly, the predictions match well with the experimental observations.

Type
Rapid Communications
Information
Journal of Materials Research , Volume 18 , Issue 10 , October 2003 , pp. 2300 - 2303
Copyright
Copyright © Materials Research Society 2003

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References

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