SAIP2016

First Principle Investigation of Structural, Thermodynamic, Electronic and Elastic Properties of Ru-Cr-Z Ternary Alloys

5 Jul 2016, 14:20

20m

4A (Kramer Law building)

Oral Presentation Track G - Theoretical and Computational Physics Theoretical and Computational Physics (1)

Speaker

Mr BHILA MNISI (UNIVERSITY OF SOUTH AFRICA)

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

Yes

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>

We report the first principle structural, elastic, thermodynamic, and electronic properties of Cr-Ru-X ternary alloys (where X = V, Mo, Fe, Pd and Mn) obtained from the density functional theory. The heats of formation, bulk modulus, density of states, elastic constants and the band structure energy are calculated and systematically compared to available theoretical and experimental data. The calculated heats of formation predicted an improved stability when the systems are doped with six atoms of Mo, Mn and Fe atoms. Band structures of Ru-rich and Cr-rich alloys indicate an overlap between the valence and the conduction band hence our systems are metallic with a zero band gap. Furthermore the elastic constants of the studied systems are predicted as mechanically stable under the Born criterion of cubic structures. The ratio of bulk to shear modulus was used to determine the ductility/brittleness of the material.

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

No

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

Yes

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

Tibane M.M (tibanmm@unisa.ac.za) University of South Africa