First Principles Calculations for Alloy Design of Moderate Temperature Age-Hardenable Al Alloys
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.
W.J. Poole, M.A. Wells and D.J. Lloyd
A. W. Zhu, G. J. Shiflet, E.A. J. Starke, "First Principles Calculations for Alloy Design of Moderate Temperature Age-Hardenable Al Alloys", Materials Science Forum, Vols. 519-521, pp. 35-44, 2006