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РН
SpaceX
Роскосмос
NASA
СпутникиРНSpaceXРоскосмосNASAPublication date: 14 August 2026
Source: Materials Science Forum Vol. 1199
Author(s): Fatima Hussian Jabar, Ali Kadhim Alsaedi
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.
[1] L. Zhang, X. Wang, Y. Li, Thermodynamic study of the Fe–Al–Ni system using the CALPHAD method, Calphad. 33 (2009) 600–607.
[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.
[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.
[4] P.K. Ray, R. Singh, Advanced materials in the Fe–Al–Ni system for high-performance applications, NETL Proceedings. (2008).
[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).
[6] B. Zhang, Y. Li, Thermodynamic modeling of the Fe–Al–Ni system using the CALPHAD approach, Calphad. 26 (2002) 277–283.
[7] Z. Zhang, L. Chen, Thermodynamic study and experimental investigation on the Fe–Al–Ni system, Materials Science. 60 (2023) 1–9.
[8] L. Zhang, Q. Zhao, Thermodynamic properties of alloys in the Fe–Al system, Journal of Alloys and Compounds. 477 (2009) 1–6.
[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
[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.
[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.
[12] A. Gonciarz, M. Kowalski, Thermodynamic properties of Fe–Ni–Al alloys in the solid solution range, Materials. 12 (2019) 4191.
[13] A.A. Basha, M. Ibrahim, Thermodynamic behavior of Fe–Al–Ni system under high-temperature conditions, ACS Omega. 8 (2023) 112–120.
[14] S.B. Jathar, P. Kulkarni, Structural and thermodynamic analysis of Fe–Al–Ni alloys, Chemistry of Materials. 33 (2021) 2062–2072.
[15] M. Zhao, H. Sun, Thermal stability and phase transitions of Fe–Al–Ni alloys, Advanced Materials Interfaces. 7 (2020) 1901784.
[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.
[17] Y. Lu, H. Chen, Thermodynamic modeling of the Fe-Ni-Al system and phase equilibria analysis, Metals. 13 (2023) 2011.
[18] J. McArthur, L. Thompson, Thermodynamic modeling of binary and ternary alloys, University of Arkansas. (2019).
[19] S.L. Shang, Y. Zhang, Phase equilibria in Fe–Al–Ni system: A thermodynamic study, Scientific Reports. 11 (2021) 1–10.
[20] T. Zhang, M. Wang, Thermodynamic modeling and experimental verification of the Ni–Fe–Al system, Metals. 13 (2023) 2011.
[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.
[22] J.R. Chelikowsky, Microscopic basis of Miedema's theory of alloy formation, Physical Review B. 25 (1982) 6506.
[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.
[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.
[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.
[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
[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.
[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.
[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 .
[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.
[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.
[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.
[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.
[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.
[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.
[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
[37] Y. Zhang, X. Li, Z. Liu, Phase stability, microstructure and thermodynamic properties of NbMoZrTiV LRHEA, Materials Science and Engineering A. 836 (2025) 139596.
[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.
[39] X. Xu, L. Chen, Nickel-containing mixed oxides for optoelectronic applications, Journal of Materials Science. 54 (2019) 6714–6731.