Paper Titles
Machine Learning Prediction of Optical Absorption in GaAs 2D Nanostructure under Hydrostatic Pressure
p.3
Influence of Nonlinear Crystal Properties on Entanglement Generation in Spontaneous Parametric Down-Conversion (SPDC) Sources
p.15
Investigation by First-Principles Calculation of the Structural and Electronic Properties of Hexagonal SrLiP
p.25
Recent Stable Semiconducting SiC Nanocluster for Protecting Soft Metals in Energy Conservative Systems: A Quantum Chemistry Analysis
p.31
Formation Enthalpy and Phase Behavior of Fe–Al–Ni Alloys: A Thermodynamic and Theoretical Spectroscopic Study
p.57
Failure Mechanisms and Shunt Effect Phenomenon in Single- and Double-Nugget Resistance Spot Welded HSLA Steel
p.73
Observation of the Effect of Periodic Vibration on the Phase Transition of VO2 Thin Film
p.91
Dual Solutions and Temporal Stability of MHD Al₂O₃–Cu/Water Hybrid Nanofluid Flow over a Bidirectional Shrinking Sheet in a Porous Medium
p.97
Revisiting the Viscoelastic Theory of Superionic Conductor Ag2+δSe and its Implication to Thermoelectric Materials
p.105

Formation Enthalpy and Phase Behavior of Fe–Al–Ni Alloys: A Thermodynamic and Theoretical Spectroscopic Study

Article Preview

Abstract:

Thermodynamic behavior and phase stability of binary and ternary alloy systems containing Fe, Al, and Ni are systematically investigated. Formation enthalpies (ΔH) of solid solutions and intermetallic compounds in the Fe–Al, Fe–Ni, Al–Ni, and Fe–Al–Ni systems were calculated using Miedema’s semi-empirical model implemented in the Materials Analysis Applying Thermodynamics (MAAT) software. Overall, the results indicate that solid solutions in the binary systems are thermally stable, and when the concentration of alloying elements is increased, solids solutions demonstrate a low change in thermal behavior while compounds exhibit more complex thermodynamic behavior and require higher energy for formation. The ternary Fe–Al–Ni system also exhibits exothermic and endothermic reactions according to the molar ratio of elements. The electronic and vibrational properties of the Fe₈₀Al₁₅Ni₅ alloys are theoretically simulated using DFT and TD-DFT for UV–Visible calculations, and the spectroscopic features are interpreted in correlation with the thermodynamic stability predicted by Miedema’s semi-empirical model. No experimental spectroscopic measurements were performed in this study.

You might also be interested in these eBooks
Advanced Semiconductors, Functional and Special Materials View Preview

Info:

Periodical:

Materials Science Forum (Volume 1199)

Pages:

57-71

DOI:

https://doi.org/10.4028/p-1bYDeT

Citation:

Cite this paper

Online since:

August 2026

Authors:

Fatima Hussian Jabar, Ali Kadhim Alsaedi*

Keywords:

Fe-Al-Ni Alloys, Formation Enthalpy, IR Spectroscopy, Thermodynamic Modeling

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2026 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

* - Corresponding Author

References

[1] L. Zhang, X. Wang, Y. Li, Thermodynamic study of the Fe–Al–Ni system using the CALPHAD method, Calphad. 33 (2009) 600–607.

Google Scholar

[2] C. Aguilar, M. Fernández, P. Gomez, Thermodynamic description of the Al-Fe-Ni system using the CALPHAD method, Computational Physics Communications. 259 (2021) 107573.

Google Scholar

[3] L. Zhang, J. Wang, Y. Du, R. Hu, P. Nash, X.G. Lu, C. Jiang, Thermodynamic properties of the Al–Fe–Ni system acquired via a hybrid approach combining calorimetry, first-principles and CALPHAD, Acta Materialia 57 (2009) 5324–5341.

DOI: 10.1016/j.actamat.2009.07.031

Google Scholar

[4] P.K. Ray, R. Singh, Advanced materials in the Fe–Al–Ni system for high-performance applications, NETL Proceedings. (2008).

Google Scholar

[5] R.K. Biroju, H. Liu, Thermodynamic analysis and phase diagram calculations for the Fe–Al–Ni system, Materials Science and Engineering B. 276 (2024).

Google Scholar

[6] B. Zhang, Y. Li, Thermodynamic modeling of the Fe–Al–Ni system using the CALPHAD approach, Calphad. 26 (2002) 277–283.

Google Scholar

[7] Z. Zhang, L. Chen, Thermodynamic study and experimental investigation on the Fe–Al–Ni system, Materials Science. 60 (2023) 1–9.

Google Scholar

[8] L. Zhang, Q. Zhao, Thermodynamic properties of alloys in the Fe–Al system, Journal of Alloys and Compounds. 477 (2009) 1–6.

Google Scholar

[9] Y. Lu, X. Chen, T. Zhang, J. Hang, D. Tao, Estimation of activity and molar excess Gibbs energy of binary liquid alloys Al–Cu, Al–Ni, and Al–Fe from the partial radial distribution function simulated by ab initio molecular dynamics, Metals 13 (2023) 2011.

DOI: 10.3390/met13122011

Google Scholar

[10] B. Hu, S. Li, Thermodynamic modeling of the Fe–Al–Ni system: Part II—calculation of phase equilibria and thermodynamic properties, Journal of Phase Equilibria and Diffusion. 36 (2015) 333–349.

DOI: 10.1007/s11669-015-0388-0

Google Scholar

[11] L. Chai, H. Wang, Environmental implications of Fe–Al–Ni alloys: Thermodynamic and phase transition studies, Science of the Total Environment. 586 (2017) 1042–1049.

Google Scholar

[12] A. Gonciarz, M. Kowalski, Thermodynamic properties of Fe–Ni–Al alloys in the solid solution range, Materials. 12 (2019) 4191.

Google Scholar

[13] A.A. Basha, M. Ibrahim, Thermodynamic behavior of Fe–Al–Ni system under high-temperature conditions, ACS Omega. 8 (2023) 112–120.

Google Scholar

[14] S.B. Jathar, P. Kulkarni, Structural and thermodynamic analysis of Fe–Al–Ni alloys, Chemistry of Materials. 33 (2021) 2062–2072.

Google Scholar

[15] M. Zhao, H. Sun, Thermal stability and phase transitions of Fe–Al–Ni alloys, Advanced Materials Interfaces. 7 (2020) 1901784.

Google Scholar

[16] Z. Bian, S. Dai, L. Wu, Z. Chen, M. Wang, D. Chen, H. Wang, Thermal stability of Al–Fe–Ni alloy at high temperatures, Journal of Materials Research and Technology. 8 (2019) 2538–2548.

DOI: 10.1016/j.jmrt.2019.01.028

Google Scholar

[17] Y. Lu, H. Chen, Thermodynamic modeling of the Fe-Ni-Al system and phase equilibria analysis, Metals. 13 (2023) 2011.

Google Scholar

[18] J. McArthur, L. Thompson, Thermodynamic modeling of binary and ternary alloys, University of Arkansas. (2019).

Google Scholar

[19] S.L. Shang, Y. Zhang, Phase equilibria in Fe–Al–Ni system: A thermodynamic study, Scientific Reports. 11 (2021) 1–10.

Google Scholar

[20] T. Zhang, M. Wang, Thermodynamic modeling and experimental verification of the Ni–Fe–Al system, Metals. 13 (2023) 2011.

Google Scholar

[21] R.N. Wang, Y. He, J.Y. Feng, Explanation of the enhancement of NiSi thermal stability according to TFD equations and Miedema's model, Nuclear Instruments and Methods in Physics Research Section B. 222 (2004) 462–468.

DOI: 10.1016/j.nimb.2004.02.023

Google Scholar

[22] J.R. Chelikowsky, Microscopic basis of Miedema's theory of alloy formation, Physical Review B. 25 (1982) 6506.

Google Scholar

[23] A.K. Eqal, H.A. Hussein, Wear behavior of iron based alloys with different entropy extent estimated by Miedema's model, Materials Research. 27 (2024) e20230341.

DOI: 10.1590/1980-5373-mr-2023-0341

Google Scholar

[24] H. Li, X. Sun, S. Zhang, Calculation of thermodynamic properties of Cu-Ce binary alloy and precipitation behavior of Cu6Ce phase, Materials Transactions. 55 (2014) 1816–1819.

DOI: 10.2320/matertrans.m2014319

Google Scholar

[25] A.K. Alsaedi, F.S. Abbas, A.S. Alaboodi, A.A. Abojassim, Estimation of thermodynamic parameters of NiSi base alloys using the semi-empirical Miedema model, Malaysian Journal of Science. 41 (2022) 22–27.

DOI: 10.22452/mjs.vol41no3.3

Google Scholar

[26] R. F, Zhang, B. X. Liu, Proposed model for calculating the standard formation enthalpy of binary transition-metal systems, Applied physics letters. 81.7 (2002) 1219-1221.‏

DOI: 10.1063/1.1499510

Google Scholar

[27] Y. Ouyang, X. Zhong, Y. Du, Z. Jin, Y. He, Z. Yuan, Formation enthalpies of Fe–Al–RE ternary alloys calculated with a geometric model and Miedema's theory, Journal of alloys and compounds. 416.1-2 (2006)148-154.

DOI: 10.1016/j.jallcom.2005.08.055

Google Scholar

[28] R.F. Zhang, S.H. Zhang, Z.J. He, J. Jing, S.H. Sheng, Miedema Calculator: A thermodynamic platform for predicting formation enthalpies of alloys within framework of Miedema's Theory, Computer Physics Communications. 209 (2016) 58-69.

DOI: 10.1016/j.cpc.2016.08.013

Google Scholar

[29] J. Basu, B. S. Murty, S. Ranganathan, Glass forming ability: Miedema approach to (Zr, Ti, Hf)–(Cu, Ni) binary and ternary alloys, Journal of Alloys and Compounds. 465.1-2 (2008) 163-172 .

DOI: 10.1016/j.jallcom.2007.10.131

Google Scholar

[30] M. Imani, M.H. Enayati, Investigation of amorphous phase formation in Fe-Co-Si-BP-thermodynamic analysis and comparison between mechanical alloying and rapid solidification experiments, Journal of Alloys and Compounds. 705 (2017) 462-467.

DOI: 10.1016/j.jallcom.2017.02.100

Google Scholar

[31] A. K. Niessen, A. R. Miedema, The enthalpy effect on forming diluted solid solutions of two 4d and 5d transition metals, Berichte der Bunsengesellschaft für physikalische Chemie. 87.9 (1983) 717-725.

DOI: 10.1002/bbpc.19830870903

Google Scholar

[32] P. I. Loeff, A. W. Weeber, A. R. Miedema, Diagrams of formation enthalpies of amorphous alloys in comparison with the crystalline solid solution, Journal of the Less common Metals. 140 (1988) 299-305.

DOI: 10.1016/0022-5088(88)90390-6

Google Scholar

[33] H. Bakker, I. W. Modder, M. J. Kuin, Extension of Miedema's semiempirical model to estimates of the formation enthalpies of point defects in intermetallic compounds with the B2 structure, Intermetallics. 5.7 (1997) 535-546.

DOI: 10.1016/s0966-9795(97)00032-0

Google Scholar

[34] Adabavazeh, F. Karimzadeh, M. Enayati, Thermodynamic analysis of (Ni, Fe) 3Al formation by mechanical alloying, The Journal of Chemical Thermodynamics. 54 (2012) 406-411.

DOI: 10.1016/j.jct.2012.05.027

Google Scholar

[35] E. Dastanpoor, M. Enayati, F. Karimzadeh, Synthesis of Cu–Zr–Al/Al2O3 amorphous nanocomposite by mechanical alloying, Advanced Powder Technology. 25.2 (2014) 519-523.

DOI: 10.1016/j.apt.2013.08.006

Google Scholar

[36] S. Huang, X. Wang, J. Li, Prediction of enthalpy of mixing of binary alloys based on machine learning and CALPHAD, Materials. 15 (2025) 480.

DOI: 10.3390/met15050480

Google Scholar

[37] Y. Zhang, X. Li, Z. Liu, Phase stability, microstructure and thermodynamic properties of NbMoZrTiV LRHEA, Materials Science and Engineering A. 836 (2025) 139596.

Google Scholar

[38] M.I. Rojas, J. Morales, Nickel in nanostructured materials: A review of their properties and applications, Journal of Materials Science. 52 (2017) 8421–8436.

Google Scholar

[39] X. Xu, L. Chen, Nickel-containing mixed oxides for optoelectronic applications, Journal of Materials Science. 54 (2019) 6714–6731.

Google Scholar