< 331 > Slip on {013} planes in molybdenum disilicide

Waghmare, U. V. ; Bulatov, V. ; Kaxiras, E. ; Duesbery, M. S. (1999) < 331 > Slip on {013} planes in molybdenum disilicide Philosophical Magazine A, 79 (3). pp. 655-663. ISSN 0031-8086

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Official URL: http://www.tandfonline.com/doi/abs/10.1080/0141861...

Related URL: http://dx.doi.org/10.1080/014186199252570

Abstract

Branches of the generalized stacking-fault energy surfaces for {013} and {110} planes in molybdenum disilicide are calculated by first-principles density functional methods. The possible antiphase-boundary faults are found to be unstable, but stable stacking faults which permit < 331 > dislocations to lower their energy by dissociation are found on both planes. Based on the properties of the predicted dissociated dislocations, a qualitative model is advanced to account for the observed features of {013} < 331 > slip in molybdenum disilicide, including the ductile-to-brittle transition.

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