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Point defect study of CuTi and CuTi2

Published online by Cambridge University Press:  08 February 2011

J.R. Shoemaker ,
R.T. Lutton ,
D. Wesley ,
W.R. Wharton ,
M.L. Oehrli ,
M.S. Herte ,
M.J. Sabochick  and
N.Q. Lam
J.R. Shoemaker
Affiliation:
Department of Engineering Physics, Air Force Institute of Technology, Wright-Patterson AFB, Ohio 45433–6583
R.T. Lutton
Affiliation:
Department of Engineering Physics, Air Force Institute of Technology, Wright-Patterson AFB, Ohio 45433–6583
D. Wesley
Affiliation:
Department of Engineering Physics, Air Force Institute of Technology, Wright-Patterson AFB, Ohio 45433–6583
W.R. Wharton
Affiliation:
Department of Engineering Physics, Air Force Institute of Technology, Wright-Patterson AFB, Ohio 45433–6583
M.L. Oehrli
Affiliation:
Department of Engineering Physics, Air Force Institute of Technology, Wright-Patterson AFB, Ohio 45433–6583
M.S. Herte
Affiliation:
Department of Engineering Physics, Air Force Institute of Technology, Wright-Patterson AFB, Ohio 45433–6583
M.J. Sabochick*
Affiliation:
Department of Engineering Physics, Air Force Institute of Technology, Wright-Patterson AFB, Ohio 45433–6583
N.Q. Lam*
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439
*
a)Address correspondence to these authors.
a)Address correspondence to these authors.
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Abstract

The energies and configurations of interstitials and vacancies in the ordered compounds CuTi and CuTi2 were determined using atomistic simulation with realistic embedded-atom potentials. The formation energy of an antisite pair was found to be 0.385 and 0.460 eV in CuTi and CuTi2, respectively. In both compounds, the creation of a vacancy by the removal of either a Cu or Ti atom resulted in a vacant Cu site, with an adjacent antisite defect in the case of the Ti vacancy. The vacant Cu site in CuTi was found to be very mobile within two adjacent (001) Cu planes, with a migration energy of 0.19 eV, giving rise to two-dimensional migration. The vacancy migration energy across (001) Ti planes, however, was 1.32 eV, which could be lowered to 0.75 or 0.60 eV if one or two Cu antisite defects were initially present in these planes. In CuTi2, the vacancy migration energy of 0.92 eV along the (001) Cu plane was significantly higher than in CuTi. The effective vacancy formation energies were calculated to be 1.09 eV and 0.90 eV in CuTi and CuTi2, respectively. Interstitials created by inserting either a Cu or Ti atom had complicated configurations in which a Cu 〈111〉 split interstitial was surrounded by two or three Ti antisite defects. The interstitial formation energy was estimated to be 1.7 eV in CuTi and 1.9 eV in CuTi2.

Type
Articles
Information
Journal of Materials Research , Volume 6 , Issue 3 , March 1991 , pp. 473 - 482
Copyright
Copyright © Materials Research Society 1991

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