from 28 June 2015 to 3 July 2015 (Africa/Johannesburg)
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SAIP2015 Proceeding published on 17 July 2016
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Computaional Modelling of Ti50-xPt50Zrx SMAs

Presented by Mr. Mordecai MASHAMAITE on 30 Jun 2015 from 16:10 to 18:00
Type: Poster Presentation
Session: Poster1
Track: Track A - Division for Physics of Condensed Matter and Materials
Board #: A.232

Abstract

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 Ti<sub>50-x</sub>Pt<sub>50</sub>Zr<sub>x</sub> 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 Ti<sub>50</sub>Pt<sub>50</sub> to form Ti<sub>50-x</sub>Pt<sub>50</sub>Zr<sub>x</sub>. We found that the lattice parameters were reproduced and agree with the available experimental values. The calculated heats of formation predict that the Zr<sub>18.25</sub>Ti<sub>31.25</sub>Pt<sub>50</sub> is the most stable structure whereas Zr<sub>25</sub>Ti<sub>25</sub>Pt<sub>50</sub> 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 Ti<sub>50-x</sub>Pt<sub>50</sub>Zr<sub>x</sub> ternaries at various temperature range.

Award

Yes

Level

Msc

Supervisor

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

Paper

No

Permission

No

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