Monte Carlo simulation of segregation in ceramic thin films

J A  Purton; M Y  Lavrentiev; N L  Allan; I T  Todorov

doi:10.1039/b506271c

Monte Carlo simulation of segregation in ceramic thin films

J A Purton, M Y Lavrentiev, N L Allan, I T Todorov

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Abstract

A Monte Carlo exchange technique is used to study segregation in thin ceramic films with application to MgO/MnO. The approach is not restricted to the dilute limit. Surface concentrations as a function of temperature and film composition are determined directly from the simulations. For all compositions studied (Mn chi Mg1-chi O, 0 <= chi <= 1) the (001) surface is Mn2+ rich; the occupancy of sites by Mn2+ decreases rapidly with depth. The ratio of the number of Mn2+ to Mg2+ ions at the surface decreases as a function of temperature. The calculated enthalpies of segregation of Mn2+ for the thin film are strongly dependent on the total Mn2+ concentration at small Mn2+ concentrations, with the enthalpy of segregation varying by a factor of two with surface coverage.

Original language	English
Pages (from-to)	3601-3604
Number of pages	4
Journal	Physical Chemistry Chemical Physics
Volume	7
Issue number	20
DOIs	https://doi.org/10.1039/b506271c
Publication status	Published - 2005

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title = "Monte Carlo simulation of segregation in ceramic thin films",

abstract = "A Monte Carlo exchange technique is used to study segregation in thin ceramic films with application to MgO/MnO. The approach is not restricted to the dilute limit. Surface concentrations as a function of temperature and film composition are determined directly from the simulations. For all compositions studied (Mn chi Mg1-chi O, 0 <= chi <= 1) the (001) surface is Mn2+ rich; the occupancy of sites by Mn2+ decreases rapidly with depth. The ratio of the number of Mn2+ to Mg2+ ions at the surface decreases as a function of temperature. The calculated enthalpies of segregation of Mn2+ for the thin film are strongly dependent on the total Mn2+ concentration at small Mn2+ concentrations, with the enthalpy of segregation varying by a factor of two with surface coverage.",

author = "Purton, \{J A\} and Lavrentiev, \{M Y\} and Allan, \{N L\} and Todorov, \{I T\}",

year = "2005",

doi = "10.1039/b506271c",

language = "English",

volume = "7",

pages = "3601--3604",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "20",

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TY - JOUR

T1 - Monte Carlo simulation of segregation in ceramic thin films

AU - Purton, J A

AU - Lavrentiev, M Y

AU - Allan, N L

AU - Todorov, I T

PY - 2005

Y1 - 2005

N2 - A Monte Carlo exchange technique is used to study segregation in thin ceramic films with application to MgO/MnO. The approach is not restricted to the dilute limit. Surface concentrations as a function of temperature and film composition are determined directly from the simulations. For all compositions studied (Mn chi Mg1-chi O, 0 <= chi <= 1) the (001) surface is Mn2+ rich; the occupancy of sites by Mn2+ decreases rapidly with depth. The ratio of the number of Mn2+ to Mg2+ ions at the surface decreases as a function of temperature. The calculated enthalpies of segregation of Mn2+ for the thin film are strongly dependent on the total Mn2+ concentration at small Mn2+ concentrations, with the enthalpy of segregation varying by a factor of two with surface coverage.

AB - A Monte Carlo exchange technique is used to study segregation in thin ceramic films with application to MgO/MnO. The approach is not restricted to the dilute limit. Surface concentrations as a function of temperature and film composition are determined directly from the simulations. For all compositions studied (Mn chi Mg1-chi O, 0 <= chi <= 1) the (001) surface is Mn2+ rich; the occupancy of sites by Mn2+ decreases rapidly with depth. The ratio of the number of Mn2+ to Mg2+ ions at the surface decreases as a function of temperature. The calculated enthalpies of segregation of Mn2+ for the thin film are strongly dependent on the total Mn2+ concentration at small Mn2+ concentrations, with the enthalpy of segregation varying by a factor of two with surface coverage.

U2 - 10.1039/b506271c

DO - 10.1039/b506271c

M3 - Article (Academic Journal)

SN - 1463-9076

VL - 7

SP - 3601

EP - 3604

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 20

ER -

Monte Carlo simulation of segregation in ceramic thin films

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