First Principles Calculations for Alloy Design of Moderate Temperature Age-Hardenable Al Alloys


Article Preview

For aerospace structural applications of age-hardenable aluminum at temperatures above 100°C, a primary alloy-design criterion is creep resistance which depends on the strengthening effect and thermal stability of the second phases.. First principle calculations can be used to study fundamental properties of these phases and, therefore, help to identify the desired ones and their precipitate structures. In order to produce the desired phases, which are usually thermodynamically metastable, and to suppress the undesired phases, computational analysis (combining first principle calculations, cluster variation methods and CALPHAD) can assist in identifying beneficial trace additions and deleterious impurities that must be eliminated. This paper, using Al-Cu-Mg as an example, illustrates this approach, which if successful, should shorten the normal alloy development period.



Materials Science Forum (Volumes 519-521)

Edited by:

W.J. Poole, M.A. Wells and D.J. Lloyd




A. W. Zhu et al., "First Principles Calculations for Alloy Design of Moderate Temperature Age-Hardenable Al Alloys", Materials Science Forum, Vols. 519-521, pp. 35-44, 2006

Online since:

July 2006




[1] A. Zhu, GJ Shiflet and EA Starke Jr, to be published in Applied Computational Materials Modeling: Theory, Simulation and Experiment", Springer, (2006).

[2] J.H. Auld, Acta Cryst., A28, S98, Suppl. (1972).

[3] S. Kerry and V.D. Scott, Metals Sci., 18, 289 (1984).

[4] K.M. Knowles and W.M. Stobbs, Acta Cryst., B44, 207 (1988).

[5] C. Muddle and I.J. Polmear, Acta Metall., 37, 777 (1989).

[6] A. Garg and J.M. Howe, Acta Metall., 39, 1939 (1991).

[7] A. Zhu, B.M. Gable, G.J. Shiflet & E.A. Starke, Adv. Mater. Eng., 4, 839 (2003).

[8] A. Zhu A Csontos and EA Starke Jr, Acta mater. 1999, 47, 1713.

[9] I.J. Polmear and M.J. Couper, Metall Trans. 19 A, 1027(1988).

[10] S.P. Ringer, W Yeung, BC Muddle, IJ Polmear, Acta metall. mater. 42, 1715 (1994).

[11] C.R. Hutchinson, X. Fan, S.J. Pennycook and G.J. Shiflet, Acta Metall., 49, 2827(2001).

[12] Aiwu Zhu, Acta mater. 1997, 45, 4213.

[13] BM Gable, AW Zhu, GJ Shiflet and EA Starke Jr, submitted to CALPHAD.

[14] L. Reich, M. Murayama and K. Hono. Acta Mater. 1998, 46, 17, 6053.

[15] AW Zhu, EA Starke Jr and GJ Shiflet, scripta mater 2004, 53, 35.

[16] AW Zhu, BM Gable, GJ Shiflet, and EA Starke Jr, Acta Mater. 2004, 52, 3671.

[17] BM Gable, G. J. Shiflet and E. A. Starke, Jr , Scripta Mater. 2004, 50, 149.