Investigation of Spinodal Decomposition in Fe-Cr Alloys: CALPHAD Modeling and Phase Field Simulation

Abstract:

This work is dedicated to simulate the spinodal decomposition of Fe-Cr bcc (body centered cubic) alloys using the phase field method coupled with CALPHAD modeling. Thermodynamic descriptions have been revised after a comprehensive review of information on the Fe-Cr system. The present work demonstrates that it is impossible to reconcile the ab initio enthalpy of mixing at the ground state with the experimental one at 1529 K using the state-of-the-art CALPHAD models. While the phase field simulation results show typical microstructure of spinodal decomposition, large differences have been found on kinetics among experimental results and simulations using different thermodynamic inputs. It was found that magnetism plays a key role on the description of Gibbs energy and mobility which are the inputs to phase field simulation. This work calls for an accurate determination of the atomic mobility data at low temperatures.

References

[1] W. Xiong, M. Selleby, Q. Chen, J. Odqvist, Y. Du: Critical Reviews in Solid State and Materials Sciences Vol. 35 (2010), p.125.

DOI: 10.1080/10408431003788472

[2] P. Olsson, I.A. Abrikosov, L. Vitos, J. Wallenius: Journal of Nuclear Materials Vol. 321 (2003), p.84.

[3] P.A. Korzhavyi, A.V. Ruban, J. Odqvist, J.O. Nilsson, B. Johansson: Physical Review B: Condensed Matter and Materials Physics Vol. 79 (2009), p.054202.

[4] W. Xiong, P. Hedström, M. Selleby, J. Odqvist, M. Thuvander, Q. Chen. CALPHAD modeling of the Fe-Cr system supported by calorimetry and atom probe tomography. to be published, (2011).

DOI: 10.1016/j.calphad.2011.05.002

[5] Information on http: /www. thermocalc. com.

[6] Information on http: /www. mech. kth. se/~gustava/femLego.

[7] J.O. Andersson, B. Sundman: CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry Vol. 11 (1987), p.83.

[8] I. Mirebeau, M. Hennion, G. Parette: Physical Review Letters Vol. 53 (1984), p.687.

[9] A.V. Ruban, P.A. Korzhavyi, B. Johansson: Physical Review B: Condensed Matter and Materials Physics Vol. 77 (2008), p.094436.

[10] J. Sánchez-Barriga, J. Fink, V. Boni, I. Di Marco, J. Braun, J. Minár, A. Varykhalov, O. Rader, V. Bellini, F. Manghi, H. Ebert, M.I. Katsnelson, A.I. Lichtenstein, O. Eriksson, W. Eberhardt, H.A. Dürr: Physical Review Letters Vol. 103 (2009).

DOI: 10.1103/physrevlett.103.267203

[11] Q. Chen, B. Sundman: Journal of Phase Equilibria Vol. 22 (2001), p.631.

[12] J.M. Joubert: Progress in Materials Science Vol. 53 (2008), p.528.

[13] W.A. Dench: Transactions Faraday Society Vol. 59 (1963), p.1279.

[14] G. Bonny, R.C. Pasianot, L. Malerba, A. Caro, P. Olsson, M.Y. Lavrentiev: Journal of Nuclear Materials Vol. 385 (2009), p.268.

DOI: 10.1016/j.jnucmat.2008.12.001

[15] L. Malerba, A. Caro, J. Wallenius: Journal of Nuclear Materials Vol. 382 (2008), p.112.

[16] P. Olsson, I.A. Abrikosov, J. Wallenius: Physical Review B: Condensed Matter and Materials Physics Vol. 73 (2006), p.104416.

[17] K.A. Grönhagen, Phase-field modeling of surface-energy driven process, PhD Thesis, Stockholm (2009).

[18] B. Jönsson: ISIJ International Vol. 35 (1995), p.1415.

[19] J.M. Hyde, M.K. Miller, A. Cerezo, G.D.W. Smith: Applied Surface Science Vol. 87-88 (1995), p.311.