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Conference Paper: Simulation of segregation to interfaces in metal-oxides

TitleSimulation of segregation to interfaces in metal-oxides
Authors
Battaile, C.Najafabadi, R.Srolovitz, D. J.
Issue Date1994
Citation
Materials Research Society Symposium - Proceedings, 1994, v. 357, p. 435-440 How to Cite?
DOI: http://dx.doi.org/10.1557/PROC-357-435
AbstractSegregation of isovalent cation impurities to (001) and (011) free surfaces in (Co0.3Ni0.7)O and (Fe0.12Mn0.88)O was investigated using atomistic computer simulations. Impurity concentrations were represented by a mean-field approximation, and equilibrium distributions of impurities were calculated by minimization of the free energy. Surface energy effects were found to dominate segregation behavior, even when in competition with misfit strain energy effects. These Free Energy method predictions compared well with more accurate Monte Carlo simulations, suggesting that the mean-field representation of impurity concentration is satisfactory for this application.
Persistent Identifierhttp://hdl.handle.net/10722/303132
ISSN
0272-9172
2019 SCImago Journal Rankings: 0.114

 

DC FieldValueLanguage
dc.contributor.authorBattaile, C.-
dc.contributor.authorNajafabadi, R.-
dc.contributor.authorSrolovitz, D. J.-
dc.date.accessioned2021-09-15T08:24:41Z-
dc.date.available2021-09-15T08:24:41Z-
dc.date.issued1994-
dc.identifier.citationMaterials Research Society Symposium - Proceedings, 1994, v. 357, p. 435-440-
dc.identifier.issn0272-9172-
dc.identifier.urihttp://hdl.handle.net/10722/303132-
dc.description.abstractSegregation of isovalent cation impurities to (001) and (011) free surfaces in (Co0.3Ni0.7)O and (Fe0.12Mn0.88)O was investigated using atomistic computer simulations. Impurity concentrations were represented by a mean-field approximation, and equilibrium distributions of impurities were calculated by minimization of the free energy. Surface energy effects were found to dominate segregation behavior, even when in competition with misfit strain energy effects. These Free Energy method predictions compared well with more accurate Monte Carlo simulations, suggesting that the mean-field representation of impurity concentration is satisfactory for this application.-
dc.languageeng-
dc.relation.ispartofMaterials Research Society Symposium - Proceedings-
dc.titleSimulation of segregation to interfaces in metal-oxides-
dc.typeConference_Paper-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1557/PROC-357-435-
dc.identifier.scopuseid_2-s2.0-0029233270-
dc.identifier.volume357-
dc.identifier.spage435-
dc.identifier.epage440-

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