Simulation of segregation to interfaces in metal-oxides

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

doi:10.1557/proc-357-435

Simulation of segregation to interfaces in metal-oxides

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

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

2 Citations (Scopus)

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.

Original language	English
Pages (from-to)	435-440
Journal	Materials Research Society Symposium - Proceedings
Volume	357
DOIs	https://doi.org/10.1557/proc-357-435
Publication status	Published - 1994
Externally published	Yes
Event	Proceedings of the 1994 MRS Fall Meeting - Boston, MA, USA Duration: 28 Nov 1994 → 2 Dec 1994

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title = "Simulation of segregation to interfaces in metal-oxides",

abstract = "Segregation 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.",

author = "C. Battaile and R. Najafabadi and D.J. Srolovitz",

year = "1994",

doi = "10.1557/proc-357-435",

language = "English",

volume = "357",

pages = "435--440",

journal = "Materials Research Society Symposium - Proceedings",

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publisher = "Materials Research Society",

note = "Proceedings of the 1994 MRS Fall Meeting ; Conference date: 28-11-1994 Through 02-12-1994",

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TY - JOUR

T1 - Simulation of segregation to interfaces in metal-oxides

AU - Battaile, C.

AU - Najafabadi, R.

AU - Srolovitz, D.J.

PY - 1994

Y1 - 1994

N2 - Segregation 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.

AB - Segregation 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.

UR - https://www.scopus.com/pages/publications/0029233270

UR - https://www.scopus.com/pages/publications/0029233270#tab=impact

U2 - 10.1557/proc-357-435

DO - 10.1557/proc-357-435

M3 - RGC 21 - Publication in refereed journal

SN - 0272-9172

VL - 357

SP - 435

EP - 440

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

T2 - Proceedings of the 1994 MRS Fall Meeting

Y2 - 28 November 1994 through 2 December 1994

ER -

Simulation of segregation to interfaces in metal-oxides

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