CALPHAD (Calculation of Phase Diagrams) is a computational method used to predict the thermodynamic properties and phase behavior of materials based on their chemical composition. It has found extensive application in the development of advanced lightweight metallic materials. In the present study, a computational thermodynamic method was employed to investigate aspects of microstructure during the rapid solidification of a Ni-based alloy, specifically, a Ni-Al-Cr alloy with a Cr/Al ratio of 2:1. CALPHAD modeling was utilized to predict solidification behavior using the Classic Scheil-Gulliver solidification model. Additionally, the volume fractions of the main solidified phases and structures were predicted. According to the thermodynamic calculations, the main predicted structures were γ, FCC_L12 (γ’), and BCC_B2 microstructures.

Full Text:



Jin, S., Li, Y., Shi, S., Yan, Z., Chen, S. “Effects of Cr content on compositional evolution and precipitation kinetics of γ′ phase in Ni–Al–Cr alloy: 2D phase-field simulation,” Journal of Materials Research and Technology, vol. 9, no. 4, pp. 7499–7507, Jul. 2020, doi: 10.1016/j.jmrt.2020.05.065.

Kim, D.E., Shang, S.L., Liu, Z.K. “Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations,” Intermetallics (Barking), vol. 18, no. 6, pp. 1163–1171, Jun. 2010, doi: 10.1016/j.intermet.2010.02.024.

Long, H., Mao, S., Liu, Y., Zhang, Z., Han, X. “Microstructural and compositional design of Ni-based single crystalline superalloys ― A review,” Journal of Alloys and Compounds, vol. 743. Elsevier Ltd, pp. 203–220, Apr. 30, 2018. doi: 10.1016/j.jallcom.2018.01.224.

Shi, R., Luo, A.A. “Applications of CALPHAD modeling and databases in advanced lightweight metallic materials,” CALPHAD, vol. 62, pp. 1–17, Sep. 2018, doi: 10.1016/j.calphad.2018.04.009.

Luo, A.A. “Material design and development: From classical thermodynamics to CALPHAD and ICME approaches,” CALPHAD, vol. 50, pp. 6–22, Sep. 2015, doi: 10.1016/j.calphad.2015.04.002.

Kroupa, A. “Modelling of phase diagrams and thermodynamic properties using Calphad method - Development of thermodynamic databases,” Comput Mater Sci, vol. 66, pp. 3–13, Jan. 2013, doi: 10.1016/j.commatsci.2012.02.003.

Chang, Y.A. et al., “Phase diagram calculation: Past, present and future,” in Progress in Materials Science, 2004, pp. 313–345. doi: 10.1016/S0079-6425(03)00025-2.

Zhang, C., Miao, J., Chen, S., Zhang, F., Luo, A.A. “CALPHAD-Based Modeling and Experimental Validation of Microstructural Evolution and Microsegregation in Magnesium Alloys During Solidification,” J Phase Equilibria Diffus, vol. 40, no. 4, pp. 495–507, Aug. 2019, doi: 10.1007/s11669-019-00732-0.

Bocklund, B., Bobbio, L.D., Otis, R.A., Beese, A.M., Liu, Z.K. “Experimental validation of Scheil–Gulliver simulations for gradient path planning in additively manufactured functionally graded materials,” Materialia (Oxf), vol. 11, Jun. 2020, doi: 10.1016/j.mtla.2020.100689.

Wen, Y.H., Lill, J.V., Chen, S.L., Simmons, J. P. “A ternary phase-field model incorporating commercial CALPHAD software and its application to precipitation in superalloys,” Acta Mater, vol. 58, no. 3, pp. 875–885, Feb. 2010, doi: 10.1016/j.actamat.2009.10.002.

Wang, Y., Cacciamani, G. “Thermodynamic modeling of the Al-Cr-Ni system over the entire composition and temperature range,” J Alloys Compd, vol. 688, pp. 422–435, 2016, doi: 10.1016/j.jallcom.2016.07.130.

Keller, T. et al., “Application of finite element, phase-field, and CALPHAD-based methods to additive manufacturing of Ni-based superalloys,” Acta Mater, vol. 139, pp. 244–253, Oct. 2017, doi: 10.1016/j.actamat.2017.05.003.

De Luca, A., Kenel, C., Griffiths, S., Joglekar, S.S., Leinenbach, C., Dunand, D. C. “Microstructure and defects in a Ni-Cr-Al-Ti γ/γ’ model superalloy processed by laser powder bed fusion,” Mater Des, vol. 201, Mar. 2021, doi: 10.1016/j.matdes.2021.109531.

Mohammadpour, P., Yuan, H., Phillion, A. B. “Microstructure evolution of Inconel 625 alloy during single-track Laser Powder Bed Fusion,” Addit Manuf, vol. 55, Jul. 2022, doi: 10.1016/j.addma.2022.102824.

Xu, B. et al., “CALPHAD design and high-throughput search of novel Ni-based superalloys that are reinforced by γ’ + γ’’,” Mater Today Commun, vol. 30, Mar. 2022, doi: 10.1016/j.mtcomm.2022.103164.

Kroupa, A. “Modelling of phase diagrams and thermodynamic properties using Calphad method - Development of thermodynamic databases,” Comput Mater Sci, vol. 66, pp. 3–13, Jan. 2013, doi: 10.1016/j.commatsci.2012.02.003.

Thermo-Calc software, Ni-based Database, Version 2.0. June 2020.


  • There are currently no refbacks.