Abstract
Computational thermodynamics, or Calculation of Phase Diagram (CALPHAD) methods have proven useful in applications to modeling a variety of alloy properties. However, the methods are only as accurate as the thermodynamic databases they use, and two commercial thermodynamic databases exist for aluminum alloys: Thermotech and Computherm. In order to provide a critical comparison of these databases, we used both the databases to calculate equilibrium solid-state phase fractions and phase diagram isothermal sections of several industrial aluminum alloys: a 319-type and 356 cast alloys, as well as the wrought alloys 6022 and 6111. All of these alloys may be generically described as being based on the Al-Mg-Si-Cu quaternary with other additions such as Fe, Mn, and Zn. Although many of the results are consistent between the two databases, several qualitative and quantitative differences were observed. Many of these differences are found to be due to the intermetallic compounds involving Fe, Mn, Cr, and Zn. On the other hand, thermodynamics involving only phases from the Al-Mg-Si-Cu quaternary show good agreement between the databases, although some small differences still exist, particularly involving the quaternary Q phase. To understand and assess these differences, formation enthalpies and reaction energies from the databases were compared against density functional first-principles energetics. These comparisons indicate possible avenues for future improvements of Al-alloy thermodynamic databases. Finally, we demonstrate an interesting correlation between the calculated phase fractions and the measured yield strengths across this wide family of 3xx cast and 6xxx wrought alloys.
Similar content being viewed by others
References
L. Kaufmann and H. Bernstein: Computer Calculation of Phase Diagrams, Academic Press, New York, NY, 1970.
R. Vijayaraghavan, J.W. Zindel, and J.E. Allison: Internal Report, SRR-1999-0128, Ford Motor Company, Dearborn, MI, 1999.
C. Wolverton, X.-Y. Yan, R. Vijayaraghavan, and V. Ozolins: Acta Mater., 2002, vol. 50, pp. 2187–97.
C. Wolverton and J.E. Allison: Internal Report, SRR-2001-0168, Ford Motor Company, Dearborn, MI, 2001.
S.C. Weakley, W. Donlon, C. Wolverton, J.W. Jones, and J.E. Allison: Metall. Mater. Trans. A, 2004, vol. 35A, pp. 2407–18.
Y. Zhong, C. Wolverton, Y.A. Chang, and Zi-Kui Liu: Acta Mater., 2004, vol. 52, pp. 2739–54.
Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu: CALPHAD, 2004, vol. 28, pp. 79–90.
B. Dracup, P.E.A. Turchi, V. Radmilovic, U. Dahmen, and J.W. Morris, Jr.: Metall. Mater. Trans. A, 2004, vol. 35A, pp. 2305–11.
X.J. Liu, C.P. Wang, I. Ohnuma, R. Kainuma, and K. Ishida: Metall. Mater. Trans. A, 2004, vol. 35A, pp. 1641–54.
Y. Du, J.C. Schuster, F. Weitzer, N. Krendelsberger, B. Huang, Z. Jin, W. Gong, Z. Yuan, and H. Xu: Metall. Mater. Trans. A, 2004, vol. 35A, pp. 1613–28.
T. Wang, J. Zhu, R.A. Mackay, L.-Q. Chen, and Zi-Kui Liu: Metall. Mater. Trans. A, 2004, vol. 35A, pp. 2313–21.
U.R. Kattner: JOM, 1997, vol. 12, pp. 14–19.
M. Asta, V. Ozolins, and C. Woodward: JOM, 2001, vol. 53, pp. 16–19.
J.-C. Zhao and M.F. Henry: JOM, 2002, vol. 54, pp. 37–41.
A.W. Zhu, B.M. Gable, G.J. Shiflet, and E.A. Starke, Jr.: Adv. Eng. Mater., 2002, vol. 4, pp. 839–46.
N. Saunders, X. Li, A.P. Miodownik, and J.-P. Schille: Light Metals, 2003, P. Crepeau, eds., TMS, 2003, pp. 999–1004.
P. Donnadieu, M. Roux-Michollet, and V. Chastangnier: Phil. Mag., 1999, vol. 79A, pp. 1347–66.
Information about the ThermoTech Al database is available on the ThermoCalc web site: http://www.thermocalc.com/Products/databas_ny/TTAl.htm. For more information on ThermoCalc, see B. Sundman, B. Jansson, and J.O. Anderson: CALPHAD, 1985, vol. 9, pp. 153–90.
Information about the CompuTherm Al database, PanAluminum, is available on the CompuTherm web site: www.computherm.com. For more information, see Y.A. Chang, X.-Y. Yan, S.L. Daniel, F.-Y. Xie, S.-L. Chen, and F. Zhang: Materials Design Approaches and Experiences, J.-C. Zhao, M. Fahrmann, and T. Pollock, eds., TMS, Warrendale, PA, 2001, pp. 85–96.
S.-L. Chen, F. Zhang, S. Daniel, F.-X. Xie, X.-Y. Yan, Y.A. Chang, R. Schmid-Fetzer, and W.A. Oates: JOM, 2003, vol. 55, pp. 48–52.
Aluminum for Automotive Body Sheet Panels, The Aluminum Association, Inc., Washington, D.C., 1998.
P. Friedman and C. Miller: Internal Report, SRR-2000-0085, Ford Motor Company, Dearborn, MI, 2000.
G. Gustafsson, T. Thorvaldsson, and G.L. Dunlop: Metall. Trans. A, 1986, vol. 17A, pp. 45–55.
R. Jahn, W.T. Donlon, and J.E. Allison: Internal Report, SRR-1999-0191, Ford Motor Company, Dearborn, MI, 1999.
Metals Handbook: Properties and Selection: Nonferrous Alloys and Special Purpose Materials, 10th ed., ASM INTERNATIONAL, Metals Park, OH, 1990, vol. 2.
G. Kresse and J. Hafner: Phys. Rev., 1993, vol. B47, pp. 558–61.
D.M. Ceperley and B.J. Alder: Phys. Rev. Lett., 1980, vol. 45, pp. 566–69.
J.P. Perdew: Electronic Structure of Solids, P. Ziesche and H. Eschrig, eds., Akademie Verlag, Berlin, 1991, vol. 11.
C. Wolverton and V. Ozolins: Phys. Rev. Lett., 2001, vol. 86, pp. 5518–21.
C. Ravi and C. Wolverton: Acta Mater., 2004, vol. 52, pp. 4213–27.
C. Wolverton: Acta Mater., 2001, vol. 49, pp. 3129–42.
COST 507: Thermodynamic Database for Light Metal Alloys, I. Ansara, A.T. Dinsdale, and M.H. Rand, ed. European Commission, rue de la Loi 200 (SOME 1/44), July 1998, vol. 2, B-1049.
H. Feufel, T. Godecke, H.L. Lukas, and F. Sommer: J. Alloys Compounds, 1997, vol. 247, pp. 31–42.
W.B. Pearson, P. Villars, and L.D. Calvert: Pearson’s Handbook of Crystallographic Data for Intermetallic Phases, ASM, Metals Park, OH, 1985.
J.G. Barlock and L.F. Mondolfo: Z. Metallkd, 1975, vol. Bd. 66, pp. 605–11.
S. Murali, K.S. Raman, and K.S.S. Murthy: Mater. Sci. Eng., 1992, vol. A151, pp. 1–10.
J.A. Taylor, D.H. St John, J. Barresi, and M.J. Couper: Mater. Sci. Forum, 2000, vols. 331–337, pp. 277–82.
Q.G. Wang and C.J. Davidson: J. Mater. Sci., 2001, vol. 36, pp. 739–50.
X. Cao and J. Campbell: Metall. Mater. Trans. A, 2004, vol. 35A, pp. 1425–35.
S. Murphy: Met. Sci., 1975, vol. 9, pp. 63–168.
C.C. Engler-Pinto Jr., J.V. Lasecki, J.M. Boileau, and J.E. Allison: Report No. 2004-01-1029, SAE International, 2004, Detroit.
J.M. Boileau, C.A. Cloutier, L.A. Godlewski, P.A. Reeber-Symanksi, C. Wolverton, and J.E. Allison: SAE International Report No. 2003-01-0822, SAE International, 2003, Detroit.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Ravi, C., Wolverton, C. Comparison of thermodynamic databases for 3xx and 6xxx aluminum alloys. Metall Mater Trans A 36, 2013–2023 (2005). https://doi.org/10.1007/s11661-005-0322-x
Received:
Issue Date:
DOI: https://doi.org/10.1007/s11661-005-0322-x