Fig. 1: MD simulations of the 〈a〉 dislocation core structure in α-Ti.
From: Finite-temperature screw dislocation core structures and dynamics in α-titanium
a The cylindrical model and Cartesian coordinate system employed in the MD simulations. The blue “+” symbol indicates where the screw dislocation was introduced. The atomic interaction in Region I and Region II are all modelled using DP, while atoms in Region II are treated via an Einstein model. b An HCP unit cell, where the P, π, π\(^{\prime}\) and B planes are identified. c–g The dislocation cores observed in the MD simulations (following 10–20 energy minimization steps – for improved visualization, see Method and Ref. 23). The dark and light gray circles denote atoms on successive planes (perpendicular to the ez-axis) in the perfect crystal. The arrows represent the differential displacement map while the color heat map shows the αzz distribution. Blue “+” symbols indicate the core positions determined by the first moment of αzz.
