title: Singular orientations and faceted motion of dislocations in body-centered cubic crystals.
abstract: Dislocation mobility is a fundamental material property that controls strength and ductility of crystals. An important measure of dislocation mobility is its Peierls stress, i.e., the minimal stress required to move a dislocation at zero temperature. Here we report that, in the body-centered cubic metal tantalum, the Peierls stress as a function of dislocation orientation exhibits fine structure with several singular orientations of high Peierls stress-stress spikes-surrounded by vicinal plateau regions. While the classical Peierls-Nabarro model captures the high Peierls stress of singular orientations, an extension that allows dislocations to bend is necessary to account for the plateau regions. Our results clarify the notion of dislocation kinks as meaningful only for orientations within the plateau regions vicinal to the Peierls stress spikes. These observations lead us to propose a Read-Shockley type classification of dislocation orientations into three distinct classes-special, vicinal, and general-with respect to their Peierls stress and motion mechanisms. We predict that dislocation loops expanding under stress at sufficiently low temperatures, should develop well defined facets corresponding to two special orientations of highest Peierls stress, the screw and the M111 orientations, both moving by kink mechanism. We propose that both the screw and the M111 dislocations are jointly responsible for the yield behavior of BCC metals at low temperatures.
authors.affiliation: Department of Mechanical Engineering, Stanford University, Stanford, CA 94305, USA.
authors.forename: Keonwook
authors.initials: K
authors.lastname: Kang
authors.forename: Vasily V
authors.initials: VV
authors.lastname: Bulatov
authors.forename: Wei
authors.initials: W
authors.lastname: Cai
mesh_terms: D000465:Algorithms; D016880:Anisotropy; D003460:Crystallization; D006358:Hot Temperature; D008670:Metals / Q000737:chemistry; D015233:Models, Statistical; D056004:Molecular Dynamics Simulation; D009038:Motion; D011312:Pressure; D012984:Software; D013314:Stress, Mechanical; D013696:Temperature
chemical_list: D008670:Metals