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• W2058963451 abstract "Previously a new universal lambda-integration path and associated methodology was developed for the calculation of exact surface and interfacial free energies of solids. Such a method is in principle applicable to any intermolecular potential function, including those based on ab initio methods, but in previous work the method was only tested using a relatively simple embedded atom method iron potential. In this present work we apply the new methodology to the more sophisticated and more accurate modified embedded atom method (MEAM) iron potential, where application of other free- energy methods would be extremely difficult due to the complex many-body nature of the potential. We demonstrate that the new technique simplifies the process of obtaining exact surface free energies by calculating the complete set of these properties for the low index surface faces of bcc and fcc solid iron structures. By combining these data with further calculations of liquid surface tensions we obtain the first complete set of exact surface free energies for the solid and liquid phases of a realistic MEAM model system. We compare these predictions to various experimental and theoretical results." @default.
• W2058963451 created "2016-06-24" @default.
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• W2058963451 date "2004-02-10" @default.
• W2058963451 modified "2023-10-16" @default.
• W2058963451 title "“Exact” surface free energies of iron surfaces using a modified embedded atom method potential and λ integration" @default.
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• W2058963451 doi "https://doi.org/10.1063/1.1637334" @default.
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