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Atomic Structure Analysis of the (10 1 2) Twin in Zinc by HREM and Energetical Calculations
Author(s) -
Braisaz T.,
Ruterana P.,
Lebouvier B.,
Nouet G.
Publication year - 1995
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.2221910204
Subject(s) - planar , chemistry , zinc , crystallography , electronic structure , crystal twinning , molecular physics , atomic physics , computational chemistry , physics , microstructure , computer graphics (images) , organic chemistry , computer science
The atomic structure of the (10 1 2) twin boundary in zinc is investigated theoretically by atomistic calculations and experimentally by high resolution electron microscopy. For computer simulations, the atomic interactions are described by a many‐body potential of the Finnis‐Sinclair type and are applied to a h.c.p. structure with a large c/a _ratio (1.856). Using this potential, only one planar atomic structure is found to exist for the (10 1 2) twin. This is in agreement with the previous results for h.c.p. metals with c/a ratio close to the ideal value (1.633). In contrast, two atomic structures are observed experimentally: a planar and symmetric interface similar to the one obtained by calculations, and a microfaceted structure. The microfaceted structure is observed for the first time in the (10 1 2) twin.