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cond-mat.mtrl-sci2005
Atomic size effect in impurity indued grain boundary embrittlement
W. T. Geng, A. J. Freeman, G. B. Olson
Bismuth segregated to the grain boundary in Cu is known to promote brittle fracture of this material. Recently, Schweinfest et al. reported first-principles quantum mechanical calc…
cond-mat.mtrl-sci2001
Role of structural relaxations, chemical substitutions and polarization fields on the potential line-up in [0001] wurtzite GaN/Al systems
S. Picozzi, G. Profeta, A. Continenza +2
First-principles full-potential linearized augmented plane wave (FLAPW) calculations are performed to clarify the role of the interface geometry on piezoelectric fields and on pote…
cond-mat.mtrl-sci2000
New features of dislocation structures arising from lattice discreteness
Oleg N. Mryasov, Yu. N. Gornostyrev, A. J. Freeman
New aspects of a relation between lattice and dislocation structures are examined within a physically transparent theoretical scheme. Predicted features originating from the lattic…