ABSTRACT
The purpose of this data article is to report the quantum mechanical analysis by generalized gradient approximation (GGA) exchange-correlation functional using density functional theory (DFT). The predictions were based on the elastic constants and mechanical properties of stoichiometric hydroxyapatite (HAp) crystal. The elastic stiffness constants in hexagonal symmetry were obtained by fitting the Hookes' law for the energy-strain and stress-stain relations. Some of the theoretical datasets were compared to measured mechanical properties of produced HAp pellets obtained through micro and nanoindentation experiments. The datasets show considerable anisotropy in the stress-strain behaviour and are discussed in the context of the mechanical properties of HAp which are useful for tissue engineering. We also provide a pedagogical snapshot on the use of the datasets herein to teach and interpret DFT based atomistic simulations in a typical blended online teaching set-up for engineering students using a new pedagogy, CACPLA (Communicate, Active, Collaborate, Practice, Learning and Assessment).
