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A molecular dynamics study of Fe50-XMXAl50 ternary alloy (M=Ag, Pt, Pd)

Published online by Cambridge University Press:  19 March 2020

C S Mkhonto
Affiliation:
Materials Modelling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag X1106, Sovenga, 0727, South Africa
P E Ngoepe
Affiliation:
Materials Modelling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag X1106, Sovenga, 0727, South Africa
H R Chauke
Affiliation:
Materials Modelling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag X1106, Sovenga, 0727, South Africa
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Abstract

Iron aluminide intermetallic alloys are of great importance in many industries due to their excellent oxidation resistance, low cost, low density, resistance to corrosion and good ductility at room temperature. However, these alloys suffer limited room temperature ductility above 873 K. In this paper, a molecular dynamics-based LAMMPS-EAM was used to model Fe50-XMXAl doped systems with either Ag, Pt or Pd. The lattice side preferences of the dopant were deduced from their energy landscape, and Fe sub-lattices showed promising properties. It was found that the addition of Ag, Pt and Pd enhances the stability of Fe50-XMXAl composition. More importantly, Ag and Pd doped systems gave comparable transition temperatures to experimental findings of 1273 K and 1073 K, respectively. Their thermodynamic and the mechanical stability trends showed promising properties for industrial applications, displaying stability at a high temperature below 1300 K.

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Copyright © Materials Research Society 2020

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