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Theoretical Study of Bulk and Surface Properties of Digenite Cu2–δS

Published online by Cambridge University Press:  10 February 2011

P. A. Korzhavyi ,
I. A. Abrikosov  and
B. Johansson
P. A. Korzhavyi
Affiliation:
Condensed Matter Theory Group, Physics Department, Uppsala UniversitySE-75121 Uppsala, Sweden
I. A. Abrikosov
Affiliation:
Condensed Matter Theory Group, Physics Department, Uppsala UniversitySE-75121 Uppsala, Sweden
B. Johansson
Affiliation:
Condensed Matter Theory Group, Physics Department, Uppsala UniversitySE-75121 Uppsala, Sweden
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Abstract

In connection with the problems of mid-temperature embrittlement and sulfide corrosion of copper, we perform an ab initio study of intrinsic properties of copper(I) sulfide in the anti-fluorite crystal structure (digenite). The energies of the (111) and (110) non-polar surfaces of Cu2S are calculated using the interface Green's function technique. The (111) surface is found to have the lowest energy, in agreement with the cleavage pattern of digenite mineral. The locally self-consistent Green's function method is used to obtain the formation and interaction energies of native point defects in bulk digenite. The results show that digenite exists as a non-stoichiometric compound Cu2–δS with stable (constitutional) cation vacancies, in agreement with experiment. This natural presence of constitutional cation vacancies combined with the calculated low formation energy of Frenkel defects implies a high cation mobility in Cu2–δS, which is consistent with the superionic behavior of digenite.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 608: Symposium QQ – Scientific Basis for Nuclear Waste Management XXIII , 1999 , 115
Copyright
Copyright © Materials Research Society 2000

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References

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