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Crystal chemistry and thermodynamic modelling of the Al₁₃(Fe,TM)₄ solid solutions (TM = Co, Cr, Ni, Pt)

Paul Lafaye, Kentaro Oishi, Maxime Bourdon, Jean-Philippe Harvey

Article (2022)

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Abstract

The crystal chemistry of the Al₁₃(Fe,TM)₄ (TM = Co, Cr, Ni, Pt) solid solutions has been investigated by combining formation enthalpy measurements by differential scanning calorimetry (DSC), density functional theory (DFT) calculations and thermodynamic modelling. The formation enthalpies of seven alloys of the Al₁₃(Fe,Co)₄ solid solution were measured by DSC at 920 K, allowing the determination of the mixing enthalpy of the solution. These measurements are presented here for the first time and highlight the ideal nature of this solid solution. In addition, the mixing enthalpy of the Al₁₃(Fe,TM)₄ solid solutions (TM = Co, Cr, Ni, Pt) was determined by DFT at 0 K. These calculated and measured data (in the case of the Al₁₃(Fe,Co)₄ solid solution) were used to perform thermodynamic modelling of the solid solutions and better understand their thermodynamic stability. In addition, our modelling was used to calculate the TM occupancy on the Fe sites of the Al₁₃(Fe,TM)₄ solid solution structure at different temperatures. These data were used to quantify the chemical ordering of the solid solutions as a function of temperature. While these solid solutions show significant chemical ordering at low temperatures, only the Al₁₃(Fe,Pt)₄ solution remains highly ordered at high temperatures. These data are presented for the first time in this paper and have allowed us to design an optimal sublattice (SL) model for the Al₁₃Fe₄ solid solutions.

Uncontrolled Keywords

Crystal chemistry; Al₁₃Fe₄; Formation enthalpy measurements; thermodynamic, modelling; DFT Calculation

Subjects: 1800 Chemical engineering > 1800 Chemical engineering
1800 Chemical engineering > 1803 Thermodynamics
Department: Department of Chemical Engineering
Research Center: CRCT - Centre for Research in Computational Thermochemistry
Funders: CRSNG/NSERC, Alliance Grants
Grant number: RGPIN-2017-06168, ALLRP 560998 - 20
PolyPublie URL: https://publications.polymtl.ca/10365/
Journal Title: Journal of Alloys and Compounds
Publisher: Elsevier
DOI: 10.1016/j.jallcom.2022.165779
Official URL: https://doi.org/10.1016/j.jallcom.2022.165779
Date Deposited: 21 Jun 2022 09:51
Last Modified: 15 Nov 2022 12:45
Cite in APA 7: Lafaye, P., Oishi, K., Bourdon, M., & Harvey, J.-P. (2022). Crystal chemistry and thermodynamic modelling of the Al₁₃(Fe,TM)₄ solid solutions (TM = Co, Cr, Ni, Pt). Journal of Alloys and Compounds, 165779. https://doi.org/10.1016/j.jallcom.2022.165779

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