SAIP2016

Beneficial effects of Cobalt on ZrNb alloy using density functional theory and virtual crystal approximation.

5 Jul 2016, 16:10

1h 50m

Kramer Law building

Board: A.393

Poster Presentation Track A - Division for Physics of Condensed Matter and Materials Poster Session (1)

Speaker

Mr Magoja Martinus Malebati (University of Limpopo)

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

yes

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

no

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

Hasani Chauke. chaukehr@ul.ac.za

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>

Zirconium and its alloys are presently being developed as cladding materials due to their high temperature application and corrosion resistance. Density functional theory (DFT) and Virtual Crystal Approximation (VCA) were used to investigate the influence of Co addition on the thermodynamic, electronic and mechanical properties of ZrNb alloys. Where a lesser amount of atomic percent Co has shown to have a beneficial effect on the ZrNb alloy suitable for industrial applications. This was verified through the obtained results which are reporting on the equilibrium lattice parameters, heats of formation, elastic properties and the density of states. The investigated properties are evaluated to mimic the stability trend in the competing phases of Zr₉₇Nb_3-x)Co_x , Zr_97.5Nb_(2.5-x)Co_x , Zr_98.1Nb_(1.9-x)Co_x , Zr_98.5Nb_(1.5-x)Co_x , Zr_98.8Nb_(1.2-x)Co_x, and Zr₉₉Nb_(1.0-x)Co_x alloy composition. According to literature findings no theoretical attempts have been made on ZrNbCo alloy system thus far.

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

no

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

Msc