MOLECULAR DYNAMICS STUDY OF HIGH-TEMPERATURE GRAIN-BOUNDARY STABILITY IN A (100) Σ = 29 BICRYSTAL MODEL

T. NGUYEN, S. YIP, D. WOLF
1988 Le Journal de Physique Colloques  
100) .z = 29 BICRYSTAL MODEL* T. NGUYEN(~), S. YIP(^) and D. WOLF M a t e r i a l s S c z e n c e D i v i s i o n , Argonne National L a b o r a t o r y , A r g o n n e , IL 60439, U.S.A. ABSTRACT A new molecular dynamics program for the investigation of planar bicrystalline interfaces at high temperature and finite external stress has been developed. The constant-stress (Parrinello-Rahman) method is combined with a Region I-Region I1 treatment of the borders, thus avoiding (i) 3d-periodic
more » ... i) 3d-periodic border conditions (and therefore the presence of %interfaces in the computational unit cell-) and (ii) unphysical constraints arising from fixed borders. The usefulness of this new "semi-periodic border" treatment is illustrated in an investigation of the high-temperature stability and structure of the 1: = 29 (100) twist grain boundary. Article published online by EDP Sciences and available at http://dx.
doi:10.1051/jphyscol:1988544 fatcat:vg5my6tr75hjdoxq7qztxhfo44