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Structure and energy of crystal interfaces I. formal development

Fletcher, Neville H.; Adamson, Peggy L.


A variational method is developed for calculating the energy of an interface between two crystals of arbitrary structures and relative orientations. The method takes account of details of the interaction potential between atoms and allows for all possible displacements of atoms near the interface but, by considering the Fourier transforms of all the quantities involved, the number of significant variational parameters is kept small. The form of the variational function is such that deductions...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: The Philosophical Magazine: A Journal of Theoretical Experimental and Applied Physics
DOI: 10.1080/14786436608218993


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