Datasets on the elastic and mechanical properties of hydroxyapatite: A first principle investigation, experiments, and pedagogical perspective.

Autor:	Osuchukwu OA; Department of Mechanical Engineering, Bayero University, Kano, 700241, Nigeria.; Multifunctional Materials Laboratory, Shell Office Complex, Department of Mechanical Engineering, Ahmadu Bello University, Zaria, 810222, Nigeria., Salihi A; Department of Mechanical Engineering, Bayero University, Kano, 700241, Nigeria., Abdullahi I; Department of Mechanical Engineering, Bayero University, Kano, 700241, Nigeria., Obada DO; Mathematical Modelling and Intelligent Systems for Health and Environment Research Group, School of Science, Atlantic Technological University, Ash Lane, Ballytivnan, Sligo, F91 YW50, Ireland.; Africa Centre of Excellence on New Pedagogies in Engineering Education, Ahmadu Bello University, Zaria, 810222, Nigeria.; Multifunctional Materials Laboratory, Shell Office Complex, Department of Mechanical Engineering, Ahmadu Bello University, Zaria, 810222, Nigeria., Abolade SA; Mathematical Modelling and Intelligent Systems for Health and Environment Research Group, School of Science, Atlantic Technological University, Ash Lane, Ballytivnan, Sligo, F91 YW50, Ireland.; Africa Centre of Excellence on New Pedagogies in Engineering Education, Ahmadu Bello University, Zaria, 810222, Nigeria., Akande A; Mathematical Modelling and Intelligent Systems for Health and Environment Research Group, School of Science, Atlantic Technological University, Ash Lane, Ballytivnan, Sligo, F91 YW50, Ireland.; Africa Centre of Excellence on New Pedagogies in Engineering Education, Ahmadu Bello University, Zaria, 810222, Nigeria., Csaki S; Department of Physics, Constantine the Philosopher University in Nitra, Nitra, 949 11, Slovakia.; Department of Horticultural Machinery, Faculty of Horticulture, Mendel University in Brno, Valticka 337, Lednice, 691 44, Czech Republic., Dodoo-Arhin D; Department of Materials Science and Engineering, University of Ghana, Legon, 25, Ghana.
Jazyk:	angličtina
Zdroj:	Data in brief [Data Brief] 2023 Mar 20; Vol. 48, pp. 109075. Date of Electronic Publication: 2023 Mar 20 (Print Publication: 2023).
DOI:	10.1016/j.dib.2023.109075
Abstrakt:	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). Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. (© 2023 The Authors.)
Databáze:	MEDLINE
Externí odkaz:	Zobrazit plný text záznamu