Datasets on the elastic and mechanical properties of hydroxyapatite: A first principle investigation, experiments, and pedagogical perspective
Date
2023
Journal Title
Journal ISSN
Volume Title
Publisher
Data in Brief
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).
Description
Research Article
Keywords
Hydroxyapatite, Mechanical properties, Elastic Constants