Speaker
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Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)
Yes
Abstract content <br> (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.
Apply to be<br> considered for a student <br> award (Yes / No)?
Yes
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
MSc
Main supervisor (name and email)<br>and his / her institution
Tibane M.M (tibanmm@unisa.ac.za) University of South Africa
