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Browsing by Author "Modiba, Rosinah"

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The adsorption of halogen molecules on Ti (110) surface

Author: Tshwane, David M ; Modiba, Rosinah ; Govender, Gonasagren ; Ngoepe, PE ; Chauke, R Date: Jan 2021 Adsorption of halogen on the metal surface has received much attention due to its technological applications and major relevance for material surface processing, corrosion protection and etching. In this work, first-principle approach was ... Read more
Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory

Author: Dima, Ratshilumela S ; Tshwane, David M ; Shingange, Katekani ; Modiba, Rosinah ; Maluta, NE ; Maphanga, Rapela R Date: 2022 The adsorption and interaction mechanisms of gaseous molecules on ZnO surfaces have received considerable attention because of their technological applications in gas sensing. The adsorption behavior of NH3 and NO2 molecules on undoped and ... Read more
Adsorption-desorption of F2 diatomic molecule on Ti (100) surface at different coverages

Author: Tshwane, David M ; Modiba, Rosinah ; Govender, Gonasagren ; Ngoepe, PE ; Chauke, HR Date: Dec 2021 Fluorine molecules and ions are used as an etchant for metal surface processing. The presence of fluorine significantly influences the electrochemical behaviour on a metal surface, which has major relevance for etching, corrosion, electro-catalysis ... Read more
The effects of quaternary alloying additions on the TiAl alloy: Preferential site occupancy, interfacial energetics to physical parameters

Author: Mathabathe, Maria N ; Modiba, Rosinah ; Bolokang, Amogelang S Date: Aug 2021 The effect of Nb, Sn, Mn, and Si at a concentration of (0.3-2 at. %) on -TiAl based alloys’ preferential occupancy, interfacial energetics and mechanical properties were investigated by density functional theory (DFT) encompassed by the ... Read more
Fabrication of a ß-based titanium alloy for biomedical applications

Author: Madigoe, Mandy N ; Modiba, Rosinah ; Lesley, Cornish, L Date: Nov 2022 The aim of this study was to produce a titanium-based alloy with mainly ß-phase and reduced Young’s modulus for biomedical applications. Alloys Ti-Nbx-Ta5-Zr5 (x = 20, 30, 40 at.%Nb) were prepared by arc melting then solution annealed at 950 ... Read more
First principle study of Ti50Al50 alloys

Author: Modiba, Rosinah ; Chauke, H ; Ngoepe, P Date: Sep 2017 The study on the Ti-based materials and its application has been the interest of many research industries. These alloys are known to have an ordered B2 phase at high temperatures and transform to a stable low B19 martensitic phase. First ... Read more
First principles study of phase stability and elastic properties of Ti94Mo6-xZrx (where x: 2 = x = 5) for biomaterials

Author: Mnisi, VC ; Sithole, ME ; Modiba, Rosinah Date: 2021 Elastic modulus is a very important physical aspect for biomaterials which is impartial to various replacements as artificially hip joints, bone plate, and gum implants since it measures the material’s resistance to be deformed elastically. ... Read more
Investigating the effects of Carbon and Boron atoms on the t- MnAl alloy properties employing the first principle approach

Author: Sebe, ID ; Sithole, ME ; Modiba, Rosinah Date: Dec 2022 Permanent magnet-based technologies are focusing on the use of t-phase magnetic alloys. The t-MnAl permanent magnetic alloys are interesting candidates to fill the performance gap between the expensive rare-earth-based magnets and the low ... Read more
Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach

Author: Miya, LE ; Sithole, ME ; Modiba, Rosinah Date: Dec 2021 The development of new Nd-Fe-B permanent magnets continues to be a pressing matter for the transition to a green economy. Permanent magnets have become significant in applications of highly efficient energy conversion machines and devices. ... Read more
Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations

Author: Tshwane, David M ; Modiba, Rosinah Date: Jul 2022 TiAlV intermetallic alloys are used as key functional materials in various industries due to their superior properties. However, our understanding of their structural phase stabilities is still limited and remains confined. In this work density ... Read more
Surface properties of Ti2AlV (100) and (110) surfaces using first-principle calculations

Author: Tshwane, David M ; Modiba, Rosinah Date: Nov 2022 Ti2AlV alloys are commonly employed as structural materials in electronics, metallurgy, and other industries because of their outstanding properties. Knowledge about their surface properties is lacking and limited at the atomic level. In this ... Read more
Use of first principles and Thermo-Calc to identify potential low elastic modulus titanium-based alloys for biomedical applications

Author: Madigoe, Mandy N ; Modiba, Rosinah ; Cornish, LA Date: Dec 2021 High alloyed ß-phase stabilised titanium alloys are known to have low elastic moduli comparable to that of the human bone (˜30 GPa). The ß-phase in titanium alloys exhibits an elastic modulus of about 60-80 GPa, which is nearly half that of ... Read more

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Browsing by Author "Modiba, Rosinah"

Browsing by Author "Modiba, Rosinah"

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