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首页> 外文期刊>Journal of Crystal Growth >Monte Carlo simulation of segregation in ceramic thin films: Comparison of the MgO/MnO {100} and {210} surfaces
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Monte Carlo simulation of segregation in ceramic thin films: Comparison of the MgO/MnO {100} and {210} surfaces

机译：陶瓷薄膜中偏析的蒙特卡罗模拟：MgO / MnO {100}和{210}表面的比较

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摘要

A Monte Carlo exchange technique is used to study segregation in thin ceramic films with application to the Mg1-xMnxO{100} and {210} surfaces. Unlike previous atomistic simulations of segregation the method is not restricted to the dilute limit. For all compositions studied (0 <= x <= 1), the 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. Segregation is greater at {210} than {001} surface, consistent with the relative difference in surface energies. Surface concentrations as a function of temperature and film composition are determined directly from the simulations. The calculated enthalpies of segregation are strongly dependent on the surface coverage, particularly for low Mn2+ mole fractions. (c) 2006 Elsevier B.V. All rights reserved.
机译：蒙特卡罗交换技术用于研究陶瓷薄膜中的偏析并应用于Mg1-xMnxO {100}和{210}表面。与以前的原子分离模拟不同，该方法不限于稀释极限。对于所有研究的成分（0 <= x <= 1），表面均富含Mn2 +。 Mn2 +对位点的占据随着深度的增加而迅速减小。表面上的Mn2 +与Mg2 +离子数之比随温度降低。 {210}处的偏析大于{001}处的偏析，与表面能的相对差一致。直接根据模拟确定表面浓度随温度和膜组成的变化。计算的偏析焓在很大程度上取决于表面覆盖率，尤其是对于低Mn2 +摩尔分数的情况。 （c）2006 Elsevier B.V.保留所有权利。

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