Thermally activated plasticity in single-crystal titanium: a molecular dynamics study of nanoscale deformation

Abstract Hexagonal close-packed (hcp) titanium exhibits a complex temperature-dependent mechanical response that is central to its use in structural applications. We employ large-scale molecular dynamics simulations to investigate the nanoindentation behavior of single-crystalline α -Ti along the [0001], [10̅10], and [2̅110] orientations at 10, 300, and 600 K. The simulations reveal how temperature modifies the onset of plasticity and the subsequent evolution of dislocation activity, including nucleation, glide, and the competition between basal and pyramidal 〈c + a〉 slip. Schmid factor mapping establishes a direct correlation between the orientation-dependent activation of slip systems and the resolved shear stress fields beneath the indenter. The results demonstrate a pronounced increase in thermally assisted dislocation motion with temperature, which manifests as diffuse slip traces and less localized pile-up patterns. Surface morphologies obtained at 300 K are consistent with atomic force microscopy observations, validating the atomistic modeling approach. At elevated temperatures, enhanced dislocation recovery and redistribution of slip pathways dominate the indentation response, highlighting the role of thermal activation in controlling plasticity in hcp titanium.