Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation |
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| Authors: | Yifang Ouyang Xiaofeng Tong Chang Li Hongmei Chen Xiaoma Tao Tilmann Hickel Yong Du |
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| Affiliation: | 1. College of Physics Science and Technology, Guangxi University, Nanning 530004, PR China;2. Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf, Germany;3. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, PR China |
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| Abstract: | With this work we present a newly developed potential for the Fe–Al 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 B2-FeAl and D03-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 B2-FeAl and D03-Fe3Al show a good agreement with available experiments. The calculated lattice constants and formation enthalpy for disordered Fe–Al alloys are in good agreement with experimental data or other theoretical calculations. This indicates that the present EAM potentials of Fe–Al system is suitable for atomistic simulations of structural and kinetic properties for the Fe–Al system. |
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| Keywords: | Embedded atom method Fe&ndash Al intermetallic compound Phonon dispersion |
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