Aj. Patrinos et al., MONTE-CARLO AND MOLECULAR-DYNAMICS INVESTIGATION OF [001] TWIST BOUNDARIES IN CU3AU AT T=0 K, Physical review. B, Condensed matter, 52(13), 1995, pp. 9291-9299
Sixteen [001] twist boundaries in Cu3Au spanning a wide range of misor
ientation angles are investigated at T = 0 K using the molecular dynam
ics and Monte Carlo techniques within the framework of the coincident
site lattice approach. Grain boundary (GB) energies vary smoothly with
misorientation angle and are described satisfactorily by formulas der
ived from the theory of dislocations. The equilibrium volume expansion
at the GB, and relaxations parallel and normal to the GB plotted agai
nst misorientation angle theta all follow Read-Shockley type behaviors
. The energies of the unrelaxed GB's are found to be essentially indep
endent of misorientation angle. The structure of low-angle GB's is fou
nd to be in agreement with theoretical expectations. Relaxation parall
el to the GB works complementarily to relaxation normal to it so as to
optimally fix the destroyed stacking at the GB due to twist.