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.
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