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Energetic Calculation of Coincidence Grain Boundaries with a Modified Stillinger‐Weber Potential
Author(s) -
Chen J.,
Nouet G.,
Ruterana P.
Publication year - 2001
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 - 10.1002/1521-3951(200111)228:2<411::aid-pssb411>3.0.co;2-9
Subject(s) - grain boundary , wurtzite crystal structure , coincidence , atom (system on chip) , crystallography , condensed matter physics , boundary (topology) , materials science , order (exchange) , physics , atomic physics , chemistry , mathematics , mathematical analysis , microstructure , medicine , alternative medicine , finance , pathology , hexagonal crystal system , computer science , embedded system , economics
Potential energy of two coincidence grain boundaries, Σ = 7 and 19, was calculated with a Stillinger‐Weber potential previously adapted to wurtzite GaN in order to take into account the Ga–Ga and N–N wrong bonds. Their atomic structures, determined before by high resolution electron microscopy, are based on 5/7 and 8 atom ring structural units. By using periodical boundary conditions, it is shown that the high angle grain boundary Σ = 7 (Θ = 21°79/[0001]) has always a smaller energy than Σ = 19 (Θ = 13°17/[0001]).