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• W1904859875 abstract "The segregation behavior of carbon and oxygen atoms at various silicon grain boundaries was studied using a combination of atomistic simulation and analytical modeling. First, quasi-lattice Grand Canonical Monte Carlo simulations were used to compute segregation isotherms as a function of grain boundary type, impurity atom loading level, and temperature. Next, the atomistic results were employed to regress different analytical segregation models and extract thermodynamic and structural properties. The multilayer Brunauer–Emmett–Teller (BET) isotherm was found to quantitatively capture all the simulation conditions probed in this work, while simpler, single layer models such as the Langmuir-McLean model did not. Some of the BET parameters, namely, the binding free energy of the first adsorption layer and the impurity holding capacity of each layer, were tested for correlation with various measures of grain boundary structure and/or mechanical properties. It was found that certain measures of the atomistic stress distribution correlate strongly with the first-layer binding free energy for substitutional carbon atoms, while common grain boundary identifiers such as sigma value and energy density are not useful in this regard. Preliminary analysis of the more complex case of interstitial oxygen segregation showed that similar measures based on atomistic stress also may be useful here, but more systematic correlative studies are needed to develop a comprehensive picture." @default.
• W1904859875 created "2016-06-24" @default.
• W1904859875 creator A5055454943 @default.
• W1904859875 creator A5076490097 @default.
• W1904859875 date "2015-09-01" @default.
• W1904859875 modified "2023-09-29" @default.
• W1904859875 title "A mechanistic study of impurity segregation at silicon grain boundaries" @default.
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• W1904859875 doi "https://doi.org/10.1063/1.4929637" @default.
• W1904859875 hasPublicationYear "2015" @default.
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