28 June 2015 to 3 July 2015
Africa/Johannesburg timezone
SAIP2015 Proceeding published on 17 July 2016

Computaional Modelling of Ti<sub>50-x</sub>Pt<sub>50</sub>Zr<sub>x</sub> SMAs

30 Jun 2015, 16:10
1h 50m
Board: A.232
Poster Presentation Track A - Division for Physics of Condensed Matter and Materials Poster1

Speaker

Mr Mordecai Mashamaite (University of Limpopo)

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD, N/A)?

Msc

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

Shape memory alloys (SMAs) are unique metals that can remember their previous shape after being deformed and can return to their previous form when heated above certain temperatures. SMAs exhibits two unique properties arising from a solid-to-solid, diffusionless phase transformation namely the shape memory effect and superelastisity. The stability of the Ti50-xPt50Zrx ternary is investigated using the supercell approach. The supercell approach, embedded in VASP was used to partially substitute Ti with Zr atoms on the cubic Ti50Pt50 to form Ti50-xPt50Zrx. We found that the lattice parameters were reproduced and agree with the available experimental values. The calculated heats of formation predict that the Zr18.25Ti31.25Pt50 is the most stable structure whereas Zr25Ti25Pt50 is the least stable. The mechanical properties in terms of elastic constant at 0K were found to be consistent with the calculated heats of formation. LAMMPS code was successfully used to determine the mechanical and temperature dependence of the Ti50-xPt50Zrx ternaries at various temperature range.

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

Yes

Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)

No

Main supervisor (name and email)<br>and his / her institution

Hasani Chauke
hr.chauke@ul.ac.za
University of Limpopo

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

No

Primary author

Mr Mordecai Mashamaite (University of Limpopo)

Co-authors

Prof. Hasani Chauke (University of Limpopo) Prof. Phuti Ngoepe (University of Limpopo) Ms Rosinah Mahlangu (University of Limpopo)

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