Skip to main content Accessibility help

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

  • C S Mkhonto (a1), P E Ngoepe (a1) and H R Chauke (a1)


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.


Corresponding author


Hide All
[1]Li, X, Scherf, A, Heilmaier, M and Stein, F, The Al-Rich Part of the Fe-Al Phase Diagram, J. Phase Equilib. Diff. 39 162-173 (2016).
[2]Zamanzade, M, Barnoush, A and Motz, C, A Review on the Properties of Iron Aluminide Intermetallics, Crystals 6 1-29 (2016).
[3]Mkhonto, C S, Chauke, H R and Ngoepe, P E, First-principles Studies of Fe-Al-X (X=Pt, Ru) alloys, J. S. Afr. Inst. Min. Metall. 117 1-6 (2017)
[4]Couperthwaite, R A, Cornish, L A and Mwamba, L A, Cold-spray Coating of Fe-40 at. % Al alloy with additions of ruthenium, J. S. Afr. Inst. Min. Metall. 116 927-934 (2016).
[5]Mkhonto, C S, Chauke, H R and Ngoepe, P E, Thermodynamic Stability of doped FeAl-X (X = Pd, Ag, Pt and Ru) systems, Mater. Sci. Eng. 430 1-7 (2018).
[6]Cinca, N, Lima, C R C and Guilemany, J M, An overview of intermetallics research and Application Status of Thermal Spray Coatings, J. Mater. Res. Technol. 2 75-86 (2013).
[7]Palm, M, Inden, G and Thomas, N, The Fe-A1-Ti System, J. Phase Equilib. 16 209-222 (1995).
[8]Palm, M and Lacaze, J, Assessment of the Al-Fe-Ti System, Intermetallics 16 1291-1303 (2006).
[9]Shao, L, Shi, Y, Huang, J and Wu, S, Effect of joining Parametres on Microstructures of Dissimilar Metal joints between Aluminum and galvanized steel, Mater. Des. 66 453-458 (2015).
[10]Zhou, X W, Johnson, R A and , H N G, Interatomic Potentials Repository, Wadley, Phys. Rev. B 69 144109-144113 (2004).
[11]Monkhorst, H J and Pack, J D, Phys. Rev. B 13 5188-5192 (1976).
[12]Kresse, G and Furthmüller, J, Efficient Iterative Schemes for ab initio Total-Energy Calculations using a Plane-wave Basis Set, Phys. Rev. B 54 11169-11186 (1996).
[13]Liu, Y, Huang, H, Pan, Y, Zhao, G and Liang, Z, Study Corrosion in Biocompitible Metals for implants: A Review, J. Alloy Compd. 597 200-204 (2014).
[14]Onsage, L, Two Dimensional Model with an Order-Disorder Transition, Phys. Rev. B 65 3-4 (1994).


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

  • C S Mkhonto (a1), P E Ngoepe (a1) and H R Chauke (a1)


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed.