Advanced Study Group Ab Initio Based Modelling (ABM)
Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation
Y. Ouyang, X. Tong, C. Li, H. Chen, X. Tao, T. Hickel, Y. Du.
Physica B, 407, 4530-4536, (2012)
With this work we present a newly developed potential for the FeAl system, which is based on the analytical embedded atom method (EAM) with long range atomic interactions. The potential yields for the two most relevant phases B-2-FeAl and D0(3)-Fe3Al lattice constants, elastic constants, as well as bulk and point defect formation enthalpies, which are in good agreement with experimental and other theoretical data. In addition, the phonon dispersions for B-2-FeAl and D0(3)-Fe3Al show a good agreement with available experiments. The calculated lattice constants and formation enthalpy for disordered FeAl alloys are in good agreement with experimental data or other theoretical calculations. This indicates that the present EAM potentials of FeAl system is suitable for atomistic simulations of structural and kinetic properties for the FeAl system.
Keyword(s): iron-aluminum-alloys; ab-initio calculations; al alloys; formation energies; defects; b2; metals; enthalpies; transition; system