TY - JOUR
T1 - Thermodynamic modeling of the aluminum-iron-oxygen system
AU - Lindwall, Greta
AU - Liu, Xuan L.
AU - Ross, Austin
AU - Fang, Huazhi
AU - Zhou, Bi Cheng
AU - Liu, Zi Kui
N1 - Funding Information:
This work was financially supported at the The Pennsylvania State University by the National Energy Technology Laboratory through the RES Contract No. DE-FE00400 and DE-FE0024056. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.
PY - 2015/12/1
Y1 - 2015/12/1
N2 - The aluminum-iron-oxygen (Al-Fe-O) system is an important subsystem within several material classes, especially when considering oxidation of high-performance structural materials or deoxidation of steels during steelmaking. Despite its industrial importance as well as the large amount of experimental information available in literature, no complete phase diagram has been reported for this system. Therefore, a thermodynamic description, by means of the CALPHAD method, is developed in this study. To account for the complexity of the solid oxides including non-stoichiometry, solid solution in the phases and cation distribution between different lattice sites, the compound energy formalism is applied for the modeling. The liquid phase is modeled utilizing the ionic two-sublattice model. The sublattice models are selected with the aim to achieve compatibility with the Al-Ni-O and Fe-Ni-O systems to facility development of a quaternary thermodynamic description. The evaluated model is validated by comparison to available experimental data. Satisfactory agreement with both thermochemical and phase equilibrium data is concluded.
AB - The aluminum-iron-oxygen (Al-Fe-O) system is an important subsystem within several material classes, especially when considering oxidation of high-performance structural materials or deoxidation of steels during steelmaking. Despite its industrial importance as well as the large amount of experimental information available in literature, no complete phase diagram has been reported for this system. Therefore, a thermodynamic description, by means of the CALPHAD method, is developed in this study. To account for the complexity of the solid oxides including non-stoichiometry, solid solution in the phases and cation distribution between different lattice sites, the compound energy formalism is applied for the modeling. The liquid phase is modeled utilizing the ionic two-sublattice model. The sublattice models are selected with the aim to achieve compatibility with the Al-Ni-O and Fe-Ni-O systems to facility development of a quaternary thermodynamic description. The evaluated model is validated by comparison to available experimental data. Satisfactory agreement with both thermochemical and phase equilibrium data is concluded.
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U2 - 10.1016/j.calphad.2015.09.004
DO - 10.1016/j.calphad.2015.09.004
M3 - Article
AN - SCOPUS:84943375639
VL - 51
SP - 178
EP - 192
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
SN - 0364-5916
ER -