Uniaxial compression of crystalline HCP titanium: an atomistic modelling study of size effects

Understanding the deformation behaviour of titanium is important not only for technological advances associated with industrially-relevant applications, but also essential to achieve a fundamental understanding of the mechanical properties of the relevant alloys. In this computational study, molecular-dynamics simulations are employed to ascertain the impact of model size on the mechanical response of alpha-titanium under compression. The deformation behaviour of the crystalline models is investigated as a function of different system sizes (varied by four orders of magnitude, up to 32 million atoms), and strain rates (down to 10^8 s^-1). The results show that the elastic properties remain independent of both system size and strain rate, whereas marked size effects emerge during plastic deformation. Increasing the system size of the titanium model reduces stress fluctuations, results in more homogeneous structural evolution, and stabilizes dislocation activity. Decreasing the applied strain rate requires correspondingly a larger system size to achieve equilibration and to ensure a stable behaviour for the simulated structure. The modelling results demonstrate that system size and strain rate are strongly coupled, and their combined effect governs the simulated deformation behaviour of the compressed crystalline material.