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Volume 43 All articles Published: 30 April 2020 Article ID 0120
Effect of transition metal doping on Cr–Ru alloys using first principles approach
B O MNISI E M BENECHA H R CHAUKE P E NGOEPE M M TIBANE
Ab-initio density functional theory calculations have been used to explore the effect of transition metal alloying on A15 Cr–Ru intermetallic alloys.We study the structural, electronic and mechanical properties of Ru3Cr and Cr$_3$Ru alloys doped with transition metals (M $=$ Mn,Mo, Pt, Pd, Fe, Co, Re and Zr). Their thermodynamic and mechanical behaviours were deduced from the heat of formation, ratio of bulk to shear modulus, density of states (DOS) as well as elastic constants predictions.We find that Mn doping in these alloys leads to thermodynamic stability. These compounds also show a valence–conduction band overlap around the Fermi energy as depicted by the DOS. Furthermore, the Pugh ratio (the ratio of bulk to shear modulus) indicates the ductility character of these compounds. Their mechanical stability was illustrated by the Bohr mechanical stability criteria with all the elastic constants having a value $>$0. These results demonstrate that these systems can potentially be used as coating materials in high temperature structural applications.
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Bulletin of Materials Science
Volume 46, 2023
All articles
Continuous Article Publishing mode
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Bulletin of Materials Science | News
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Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020 -
Editorial Note on Continuous Article Publication
Posted on July 25, 2019Click here for Editorial Note on CAP Mode
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