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Plastic deformation proceeds through the nucleation and migration of localized atomistic defects, i.e., plastons (e.g., dislocations, disconnections, disclinations, and shear transformation zones), as plastic strain carriers. Revealing the atomistic details, as well as the kinetics and thermodynamics, of nucleation and migration of localized atomistic defects is crucial for achieving a fundamental understanding and control of plasticity. Free-energy-based atomistic modeling is a promising approach for achieving this task. In this paper, recent free-energy-based atomistic studies on the nucleation kinetics of defects—particularly, (1) shuffling-dominant deformation twinning in magnesium, (2) dislocation nucleation from grain boundaries, and (3) homogeneous dislocation nucleation in nanoindentation—are introduced to demonstrate the advantages of free-energy-based atomistic modeling.

Free-energy-based Atomistic Study of Nucleation Kinetics and Thermodynamics of Defects in Metals; Plastic Strain Carrier “Plaston”