dc.contributor.author |
Madigoe, Mandy N
|
|
dc.contributor.author |
Modiba, Rosinah
|
|
dc.contributor.author |
Cornish, LA
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|
dc.date.accessioned |
2023-03-06T09:11:38Z |
|
dc.date.available |
2023-03-06T09:11:38Z |
|
dc.date.issued |
2021-12 |
|
dc.identifier.citation |
Madigoe, M.N., Modiba, R. & Cornish, L. 2021. Use of first principles and Thermo-Calc to identify potential low elastic modulus titanium-based alloys for biomedical applications. <i>South African Journal for Science and Technology, 40(1).</i> http://hdl.handle.net/10204/12647 |
en_ZA |
dc.identifier.issn |
0254-3486 |
|
dc.identifier.issn |
2222-4173 |
|
dc.identifier.uri |
http://hdl.handle.net/10204/12647
|
|
dc.description.abstract |
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 a-phase (100-120 GPa). In this work, an attempt to develop a ß-phase titanium-based alloy through first-principles calculations and Thermo-Calc calculations for biomedical applications was conducted. First-principles calculations were performed using the CASTEP code on a simple 2-atom bcc unit cell to predict the theoretical elastic modulus and mechanical stability of the Ti-Nb-Ta-Zr (TNTZ) system at 0 K. Thermo-Calc was used to determine the phase proportion diagrams of the proposed alloys at 500. The alloy comprised Ti-Nbx-Ta25-Zr5 (x = 5, 10, 20, 30, 40) (at.%). The theoretical results suggested that increasing niobium content introduced both mechanical (c' > 0) stability of the alloys. Alloy Ti-Nb5-Ta25-Zr5 gave the lowest elastic modulus of 55.23 ± 24.45 GPa which is half the elastic modulus of pure titanium (a phase). The phase proportion diagrams showed that up to 58.6 mol.% of ß phase was retained at 20 at.% Nb, although the Voigt-Reuss-Hill Young’s modulus calculated from first principles increased with increasing niobium content while the a/ß phase transformation temperature decreased down to 551.3C at 40 at.% Nb. |
en_US |
dc.format |
Fulltext |
en_US |
dc.language.iso |
en |
en_US |
dc.relation.uri |
http://www.satnt.ac.za/index.php/satnt/issue/view/98 |
en_US |
dc.source |
South African Journal for Science and Technology, 40(1) |
en_US |
dc.subject |
Elastic modulus |
en_US |
dc.subject |
First principles |
en_US |
dc.subject |
Thermo-Calc |
en_US |
dc.subject |
Titanium alloys |
en_US |
dc.title |
Use of first principles and Thermo-Calc to identify potential low elastic modulus titanium-based alloys for biomedical applications |
en_US |
dc.type |
Article |
en_US |
dc.description.pages |
228-233 |
en_US |
dc.description.cluster |
Manufacturing |
en_US |
dc.description.impactarea |
Powder Metallurgy Technologies |
en_US |
dc.identifier.apacitation |
Madigoe, M. N., Modiba, R., & Cornish, L. (2021). Use of first principles and Thermo-Calc to identify potential low elastic modulus titanium-based alloys for biomedical applications. <i>South African Journal for Science and Technology, 40(1)</i>, http://hdl.handle.net/10204/12647 |
en_ZA |
dc.identifier.chicagocitation |
Madigoe, Mandy N, Rosinah Modiba, and LA Cornish "Use of first principles and Thermo-Calc to identify potential low elastic modulus titanium-based alloys for biomedical applications." <i>South African Journal for Science and Technology, 40(1)</i> (2021) http://hdl.handle.net/10204/12647 |
en_ZA |
dc.identifier.vancouvercitation |
Madigoe MN, Modiba R, Cornish L. Use of first principles and Thermo-Calc to identify potential low elastic modulus titanium-based alloys for biomedical applications. South African Journal for Science and Technology, 40(1). 2021; http://hdl.handle.net/10204/12647. |
en_ZA |
dc.identifier.ris |
TY - Article
AU - Madigoe, Mandy N
AU - Modiba, Rosinah
AU - Cornish, LA
AB - 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 a-phase (100-120 GPa). In this work, an attempt to develop a ß-phase titanium-based alloy through first-principles calculations and Thermo-Calc calculations for biomedical applications was conducted. First-principles calculations were performed using the CASTEP code on a simple 2-atom bcc unit cell to predict the theoretical elastic modulus and mechanical stability of the Ti-Nb-Ta-Zr (TNTZ) system at 0 K. Thermo-Calc was used to determine the phase proportion diagrams of the proposed alloys at 500. The alloy comprised Ti-Nbx-Ta25-Zr5 (x = 5, 10, 20, 30, 40) (at.%). The theoretical results suggested that increasing niobium content introduced both mechanical (c' > 0) stability of the alloys. Alloy Ti-Nb5-Ta25-Zr5 gave the lowest elastic modulus of 55.23 ± 24.45 GPa which is half the elastic modulus of pure titanium (a phase). The phase proportion diagrams showed that up to 58.6 mol.% of ß phase was retained at 20 at.% Nb, although the Voigt-Reuss-Hill Young’s modulus calculated from first principles increased with increasing niobium content while the a/ß phase transformation temperature decreased down to 551.3C at 40 at.% Nb.
DA - 2021-12
DB - ResearchSpace
DP - CSIR
J1 - South African Journal for Science and Technology, 40(1)
KW - Elastic modulus
KW - First principles
KW - Thermo-Calc
KW - Titanium alloys
LK - https://researchspace.csir.co.za
PY - 2021
SM - 0254-3486
SM - 2222-4173
T1 - Use of first principles and Thermo-Calc to identify potential low elastic modulus titanium-based alloys for biomedical applications
TI - Use of first principles and Thermo-Calc to identify potential low elastic modulus titanium-based alloys for biomedical applications
UR - http://hdl.handle.net/10204/12647
ER -
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en_ZA |
dc.identifier.worklist |
25617 |
en_US |