Phase field simulations of FCC to BCC phase transformation in (Al)CrFeNi medium entropy alloys

Materials Theory - Tập 6 - Trang 1-24 - 2022
X. J. Zuo1, Y. Coutinho1, S. Chatterjee1, N. Moelans1
1Department of Materials Engineering, KU Leuven, Leuven, Belgium

Tóm tắt

Microstructure simulations for quaternary alloys are still a challenge, although it is of high importance for alloy development. This work presents a Phase field (PF) approach capable of resolving phase transformation in a multicomponent system with a simple and effective way to include the thermodynamic and kinetic information for such a complex system. The microstructure evolution during diffusional transformation between FCC and BCC phase at 700 °C for AlCrFeNi alloys was simulated, accounting for composition dependence and off-diagonal terms in the diffusion tensor. The reliability of the presented PF method is validated by comparing the 1-D simulation results with simulations by Diffusion Module (DICTRA) of Thermo-Calc Software. Additionally, 2-D PF simulations of precipitate growth and Ostwald ripening are performed for different alloy systems, and the coarsening behavior is compared. Results showed that thermodynamic and kinetic information is accurately described in the applied PF method. The simulation results show that the diffusion behavior is influenced evidently by variations in the amounts of the different elements in the system. These findings demonstrate the necessity of applying accurate thermodynamic and kinetic models to fully understand the complex interdiffusion behavior in high and medium entropy alloys.

Tài liệu tham khảo

A. Choudhury, M. Kellner, B. Nestler, A method for coupling the phase-field model based on a grand-potential formalism to thermodynamic databases. Curr. Opinion Solid State Mater. Sci. 19(5), 287–300 (2015) A.M. Jokisaari, P.W. Voorhees, J.E. Guyer, J. Warren, O.G. Heinonen, Benchmark problems for numerical implementations of phase field models. Comput. Mater. Sci. 126, 139–151 (2017) B. Cantor, I.T.H. Chang, P. Knight, A.J.B. Vincent: Microstructural development in equiatomic multicomponent alloys. Mater. Sci. Eng. A . 375-377, 213–218 (2004) D. Schwen, C. Jiang, L.K. Aagesen, A sublattice phase-field model for direct CALPHAD database coupling. Comput. Mater. Sci. 195, 110466 (2021) G. Mi, L. Xiong, C. Wang, P. Jiang, G. Zhu, Two-dimensional phase-field simulations of competitive dendritic growth during laser welding. Mater. Des. 181, 107980 (2019) G. Qin, R. Chen, P.K. Liaw, Y. Gao, L. Wang, Y. Su, H. Ding, J. Guo, X. Li: An as-cast high-entropy alloy with remarkable mechanical properties strengthened by nanometer precipitates. Nanoscale (2020) J. Heulens, B. Blanpain, N. Moelans, A phase field model for isothermal crystallization of oxide melts. Acta Mater. 59(5), 2156–2165 (2011) J. Liu, X. Guo, Q. Lin, Z. He, X. An, L. Li, P.K. Liaw, X. Liao, L. Yu, J. Lin, L. Xie, J. Ren, Y. Zhang, Excellent ductility and serration feature of metastable CoCrFeNi high-entropy alloy at extremely low temperatures. Sci. China Mater. 62(6), 853–863 (2019) J.L. Li, Z. Li, Q. Wang, C. Dong, P.K. Liaw, Phase-field simulation of coherent BCC/B2 microstructures in high entropy alloys. Acta Mater. 197, 10–19 (2020) J-O Andersson, Thomas Helander, Lars Hoglund, Pingfang Shi, Bo Sundman: THERMO-CALC & DICTRA, Computational Tools For Material Science, Calphad 26(2), 273–312 (2002) J.W. Yeh, S.K. Chen, S.J. Lin, J.Y. Gan, T.S. Chin, T.T. Shun, C.H. Tsau, S.Y. Chang, Nanostructured high-entropy alloys with multiple principal elements: Novel alloy design concepts and outcomes. Adv. Eng. Mater. 6(5), 299–303 (2004) K. Wu, J.E. Morral, Y. Wang: Movement of Kirkendall Markers, Second Phase Particles and the Type 0 Boundary in Two-Phase Diffusion Couple Simulations 52, 1917–1925 (2004) L.Q. Chen, Phase-field models for microstructure evolution. Annu. Rev. Mater. Res. 32(1), 113–140 (2002) M.-H. Tsai, H. Yuan, G. Cheng, W. Xu, W.W. Jian, M.-H. Chuang, C.-C. Juan, A.-C. Yeh, S.-J. Lin, Y. Zhu, Significant hardening due to the formation of a sigma phase matrix in a high entropy alloy. Intermetallics 33, 81–86 (2013) M.R. Tonks, D. Gaston, P.C. Millett, D. Andrs, P. Talbot, An object-oriented finite element framework for multiphysics phase field simulations. Comput. Mater. Sci. 51(1), 20–29 (2012) N. Moelans: http://nele.studentenweb.org/docs/parameters.m;http://nele.studentenweb.org/docs/GammaDependence.txt; (2008) N. Moelans, B. Blanpain, P. Wollants: Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems. Phys. Rev. B 78(2), 24113 (2008a) N. Moelans, A quantitative and thermodynamically consistent phase-field interpolation function for multi-phase systems. Acta Mater. 59(3), 1077–1086 (2011) N. Moelans, B. Blanpain, P. Wollants: Quantitative phase-field approach for simulating grain growth in anisotropic systems with arbitrary inclination and misorientation dependence. Phys. Rev. Lett. 101(2), 25502 (2008b) N. Moelans, B. Blanpain, P. Wollants, An introduction to phase-field modeling of microstructure evolution. Calphad 32, 268–294 (2008c) P.F. Zhou, D.H. Xiao, Z. Wu, M. Song: Microstructure and mechanical properties of AlCoCrFeNi high entropy alloys produced by spark plasma sintering. Mater. Res. Express 6(8), 0865e7 (2019) R. Kobayashi, Modeling and numerical simulations of dendritic crystal growth. Physica D 63(3–4), 410–423 (1993) R.R. Mohanty, A. Leon, Y.H. Sohn, Phase-field simulation of interdiffusion microstructure containing fcc-γ and L12-γ′ phases in Ni–Al diffusion couples. Comput. Mater. Sci. 43(2), 301–308 (2008) S. Chatterjee, N. Moelans, A grand-potential based phase-field approach for simulating growth of intermetallic phases in multicomponent alloy systems. Acta Mater. 206, 116630 (2021) S. Chen, H.S. Oh, B. Gludovatz, S.J. Kim, E.S. Park, Z. Zhang, R.O. Ritchie, Q. Yu: Real-time observations of TRIP-induced ultrahigh strain hardening in a dual-phase CrMnFeCoNi high-entropy alloy. Nat. Commun. 11(1), 826 (2020) S.G. Kim, A phase-field model with antitrapping current for multicomponent alloys with arbitrary thermodynamic properties. Acta Mater. 55(13), 4391–4399 (2007) S.G. Kim, W.T. Kim, T. Suzuki, Phase-field model for binary alloys. Phys. Rev. E 60, 7186–7196 (1999) S.G. Kim, W. Tae Kim, T. Suzuki, M. Ode, Phase-field modeling of eutectic solidification. J. Cryst. Growth 261(1), 135–158 (2004) T. Kitashima, Coupling of the phase-field and CALPHAD methods for predicting multicomponent, solid-state phase transformations. Philos. Mag. 88(11), 1615–1637 (2008) X. Chen, J.Q. Qi, Y.W. Sui, Y.Z. He, F.X. Wei, Q.K. Meng, Z. Sun: Effects of aluminum on microstructure and compressive properties of Al-Cr-Fe-Ni eutectic multi-component alloys. Mater. Sci. Eng. A . 681, 25–31 (2017) X. Jin, J. Bi, L. Zhang, Y. Zhou, X. Du, Y. Liang, B. Li, A new CrFeNi2Al eutectic high entropy alloy system with excellent mechanical properties. J. Alloy Compd. 770, 655–661 (2019) X.H. Du, W.P. Li, H.T. Chang, T. Yang, G.S. Duan, B.L. Wu, J.C. Huang, F.R. Chen, C.T. Liu, W.S. Chuang, Y. Lu, M.L. Sui, E.W. Huang: Dual heterogeneous structures lead to ultrahigh strength and uniform ductility in a Co-Cr-Ni medium-entropy alloy. Nat. Commun. 11(1), 2390 (2020) Y.A. Coutinho, N. Vervliet, L. de Lathauwer, N. Moelans: Combining thermodynamics with tensor completion techniques to enable multicomponent microstructure prediction. NPJ Comput Mater 6(1) (2020) Y.P. Wang, B.S. Li, M.X. Ren, C. Yang, H.Z. Fu: Microstructure and compressive properties of AlCrFeCoNi high entropy alloy. Mater. Sci. Eng. A . 491(1–2), 154–158 (2008) Y. Dong, X. Gao, Y. Lu, T. Wang, T. Li, A multi-component AlCrFe2Ni2 alloy with excellent mechanical properties. Mater. Lett. 169, 62–64 (2016) Y. Yuan, Y. Wu, X. Tong, H. Zhang, H. Wang, X.J. Liu, L. Ma, H.L. Suo, Z.P. Lu, Rare-earth high-entropy alloys with giant magnetocaloric effect. Acta Mater. 125, 481–489 (2017) Z. Jiang, W. Chen, Z. Xia, W. Xiong, Z. Fu, Influence of synthesis method on microstructure and mechanical behavior of co-free AlCrFeNi medium-entropy alloy. Intermetallics 108, 45–54 (2019)