Simulation of segregation to interfaces in metal-oxides

C. Battaile; R. Najafabadi; D.J. Srolovitz

doi:10.1557/proc-357-435

Author(s)

C. Battaile
R. Najafabadi
D.J. Srolovitz

Detail(s)

Original language	English
Pages (from-to)	435-440
Journal / Publication	Materials Research Society Symposium - Proceedings
Volume	357
Publication status	Published - 1994
Externally published	Yes

Conference

Title	Proceedings of the 1994 MRS Fall Meeting
City	Boston, MA, USA
Period	28 November - 2 December 1994

Link(s)

DOI	DOI https://doi.org/10.1557/proc-357-435 Final Published version
	Check@CityULib
Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-0029233270&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(f78c0172-81ea-424f-ab08-49c1752cdf86).html

Abstract

Segregation of isovalent cation impurities to (001) and (011) free surfaces in (Co_0.3Ni_0.7)O and (Fe_0.12Mn_0.88)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.

Citation Format(s)

[ RIS ] [ BibTeX ]

Simulation of segregation to interfaces in metal-oxides. / Battaile, C.; Najafabadi, R.; Srolovitz, D.J.
In: Materials Research Society Symposium - Proceedings, Vol. 357, 1994, p. 435-440.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

Battaile, C, Najafabadi, R & Srolovitz, DJ 1994, 'Simulation of segregation to interfaces in metal-oxides', Materials Research Society Symposium - Proceedings, vol. 357, pp. 435-440. https://doi.org/10.1557/proc-357-435

Battaile, C., Najafabadi, R., & Srolovitz, D. J. (1994). Simulation of segregation to interfaces in metal-oxides. Materials Research Society Symposium - Proceedings, 357, 435-440. https://doi.org/10.1557/proc-357-435

Battaile C, Najafabadi R, Srolovitz DJ. Simulation of segregation to interfaces in metal-oxides. Materials Research Society Symposium - Proceedings. 1994;357:435-440. doi: 10.1557/proc-357-435

Battaile, C. ; Najafabadi, R. ; Srolovitz, D.J. / Simulation of segregation to interfaces in metal-oxides. In: Materials Research Society Symposium - Proceedings. 1994 ; Vol. 357. pp. 435-440.