• Effect of transition metal doping on Cr–Ru alloys using first principles approach

• Fulltext

https://www.ias.ac.in/article/fulltext/boms/043/0120

• Keywords

A15 Cr–Ru alloys; transition metal doping; density functional theory; structural properties; stability; high-temperature alloys.

• Abstract

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.

• Author Affiliations

1. College of Science, Engineering and Technology, University of South Africa, Science Campus, Roodepoort 1709, South Africa
2. Materials Modelling Centre, University of Limpopo, Private Bag X1106, Sovenga 0727, South Africa

• Bulletin of Materials Science

Volume 45, 2022
All articles
Continuous Article Publishing mode

• Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020