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Stacking Sequence Energies from the Asymptotic Potential Approximation
Author(s) -
Harrison E. A.
Publication year - 1973
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220580134
Subject(s) - stacking , valency , sequence (biology) , energy (signal processing) , work (physics) , pseudopotential , range (aeronautics) , binding energy , physics , combinatorics , mathematics , chemistry , quantum mechanics , materials science , biochemistry , composite material , linguistics , philosophy , nuclear magnetic resonance
Abstract The way is investigated in which the asymptotic potential derived from pseudopotential theory can be used, in whole or in part, to determine the energies of stacking sequence errors in the f.c.c. and h.c.p. structures. It is shown that, in general, the asymptotic potential alone is inadequate, though it can be used for all but a small number of the energy terms, and for these a full potential must be used. For each valency, the long‐range interactions can be incorporated in a sum which has universal application. Since the evaluation of this sum represents almost all of the work needed to obtain the energy of a stacking fault, the sum has been calculated for valencies 1 to 4, and the most significant terms tabulated. These can be used to obtain the relative energy of any pair of close‐packed stacking sequences for any new potential developed to describe an element of one of these valencies.