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Conference Paper: Atomistic Monte Carlo simulations of surface segregation in (Fex Mn1-x )O and (Nix Co1-x )O
| Title | Atomistic Monte Carlo simulations of surface segregation in (Fe<inf>x</inf>Mn<inf>1-x</inf>)O and (Ni<inf>x</inf>Co<inf>1-x</inf>)O |
|---|---|
| Authors | |
| Issue Date | 1995 |
| Citation | Materials Research Society Symposium - Proceedings, 1995, v. 408, p. 401-405 How to Cite? |
| Abstract | An atomistic Monte Carlo (MC) method has been used to predict equilibrium segregation of isovalent cations to (001) surfaces in (FexMn1-x)O and (NixCo1-x)O. The surface is found to be enriched with solvent in both systems. Long-range electrostatic interactions and atomic motions that occur on small time scales make the MC approach very computationally demanding. The Free Energy Minimization (FEM) method is a more efficient alternative for performing such segregation simulations, but involves several approximations. Comparison of the surface segregation profiles determined using the MC and FEM simulation methods show that the two are essentially indistinguishable. The FEM results can be obtained about 1,000 times faster than the MC predictions. Therefore, the FEM method is a practical and accurate alternative to the more cumbersome MC approach. |
| Persistent Identifier | http://hdl.handle.net/10722/303150 |
| ISSN | 2019 SCImago Journal Rankings: 0.114 |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Battaile, C. | - |
| dc.contributor.author | Najafabadi, R. | - |
| dc.contributor.author | Srolovitz, D. J. | - |
| dc.date.accessioned | 2021-09-15T08:24:43Z | - |
| dc.date.available | 2021-09-15T08:24:43Z | - |
| dc.date.issued | 1995 | - |
| dc.identifier.citation | Materials Research Society Symposium - Proceedings, 1995, v. 408, p. 401-405 | - |
| dc.identifier.issn | 0272-9172 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/303150 | - |
| dc.description.abstract | An atomistic Monte Carlo (MC) method has been used to predict equilibrium segregation of isovalent cations to (001) surfaces in (FexMn1-x)O and (NixCo1-x)O. The surface is found to be enriched with solvent in both systems. Long-range electrostatic interactions and atomic motions that occur on small time scales make the MC approach very computationally demanding. The Free Energy Minimization (FEM) method is a more efficient alternative for performing such segregation simulations, but involves several approximations. Comparison of the surface segregation profiles determined using the MC and FEM simulation methods show that the two are essentially indistinguishable. The FEM results can be obtained about 1,000 times faster than the MC predictions. Therefore, the FEM method is a practical and accurate alternative to the more cumbersome MC approach. | - |
| dc.language | eng | - |
| dc.relation.ispartof | Materials Research Society Symposium - Proceedings | - |
| dc.title | Atomistic Monte Carlo simulations of surface segregation in (Fe<inf>x</inf>Mn<inf>1-x</inf>)O and (Ni<inf>x</inf>Co<inf>1-x</inf>)O | - |
| dc.type | Conference_Paper | - |
| dc.description.nature | link_to_subscribed_fulltext | - |
| dc.identifier.doi | 10.1557/PROC-408-401 | - |
| dc.identifier.scopus | eid_2-s2.0-0030312273 | - |
| dc.identifier.volume | 408 | - |
| dc.identifier.spage | 401 | - |
| dc.identifier.epage | 405 | - |