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Atomistic Modelling of Structures of Tilt Grain Boundaries and Antiphase Boundaries in β‐Silicon Carbide
Author(s) -
Kohler C.
Publication year - 2002
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(200211)234:2<522::aid-pssb522>3.0.co;2-y
Subject(s) - tilt (camera) , grain boundary , silicon carbide , materials science , silicon , condensed matter physics , range (aeronautics) , molecular dynamics , carbide , crystallography , geometry , composite material , microstructure , computational chemistry , chemistry , metallurgy , physics , mathematics
Structures of symmetrical tilt grain boundaries and antiphase boundaries in β‐silicon carbide are investigated by means of classical molecular dynamics simulations using the Tersoff potential. A structural unit model is used to classify the possible interface structures. Structures and energies are given for 〈001〉 tilt grain boundaries in the angular range 0° ≤ θ ≤ 53.15° and for 〈110〉 tilt grain boundaries in the range 0° ≤ θ ≤ 70.53° of tilt angles. It is found that among 〈110〉 boundaries, those containing antiphase boundaries are the most stable ones in an intermediate angular range.