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• W2024147360 abstract "The development of an interatomic potential for alkali-metal perchlorates is presented. The potential is fitted to orthorhombic sodium perchlorate and transferred to the perchlorates of caesium, potassium and rubidium. The derived potential data provide a consistent fit to the known crystal structures and elastic constants. Transferability of the potential to the cubic phase of sodium perchlorate leads to a poorer match to experimental data, which perhaps reflects the fact that this phase only stabilises at a high temperature. Unrelaxed and relaxed surface and attachment energies for the low-index crystal planes are calculated for potassium perchlorate, from which crystal morphologies are predicted. The simulations provide a good match to experimental growth morphologies using the Hartman–Perdok attachment energy model, but a poorer one using the more classical Gibbs–Wulff surface-energy model. Potential growth mechanisms, based on these observations, are discussed." @default.
• W2024147360 created "2016-06-24" @default.
• W2024147360 creator A5031988267 @default.
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• W2024147360 date "1995-01-01" @default.
• W2024147360 modified "2023-09-26" @default.
• W2024147360 title "Determination of a transferable interatomic potential for alkali-metal perchlorates and its application to morphological modelling" @default.
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• W2024147360 doi "https://doi.org/10.1039/ft9959104133" @default.
• W2024147360 hasPublicationYear "1995" @default.
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