Speaker
Description
𝟏𝑴𝒂𝒃𝒆𝒃𝒂, 𝑲.𝑻.
𝟏𝑷𝒓𝒐𝒇. 𝑺𝒊𝒕𝒉𝒐𝒍𝒆, 𝑴.𝑬. 𝟐𝑫𝒓. 𝑴𝒐𝒅𝒊𝒃𝒂, 𝑹.
- Mabeba, K.T. Sefako Makgatho health sciences university school of science and
technology department of physics P.O. Box 218 Medunsa 0204 email address:
mabebak.2@gmail.com. - Prof. Sithole, M.E. Sefako Makgatho health sciences university school of science and technology department of physics P.O. Box 218 Medunsa 0204 email address:
enoch.sithole@smu.ac.za. - Dr, Modiba, R. Council of Scientific and Industrial Research (CSIR) P.O Box 395
Pretoria 0001 email address: RMahlangu1@csir.co.za.
Introduction-𝛽–Ti alloys presented excellent human implantation properties from research over the past 7 decades.
Aim-The aim of the study is to investigate the three main selected properties of Ti-based alloys, which include the structural stability, mechanical and elastic properties doping with Mg, Mo, Zr, Ta and Si for biomedical applications using the First Principle’ Approach.
Method-The investigation was performed with the use of a computer simulation software, CASTEP code which contains the virtual crystal approximation (VCA) that applies the ab-initio total energy calculations belonging to the density functional theory (DFT) via the route
of plane wave pseudopotential calculations for Kohn-Sham equations, with the help of Perdew-Burke-Ernzerhof (PBE) of the generalized gradient approximation (GGA).
Results-The fermi level of the PDOS of Ti-Si alloy is located slightly on the edge of the d-orbital. A pseudo gap appears near the fermi level in the PDOS graph of Ti-Mo alloy indicating a stabilized covalent bond. For the PDOS of Ti-Ta alloy, weaker bonds are shown which elaborates less stability. The fermi level is at the far edge of the d-orbital therefore showing weaker stability.
Conclusion-The results with the experimental values thus indicating that the investigation wasindeed successful.
Level for award;(Hons, MSc, PhD, N/A)?
MSc
| Apply to be considered for a student ; award (Yes / No)? | yes |
|---|
