First-principles and genetic modelling of precipitation sequences in aluminium alloys

De Jong, M. and Dutta, R. K. and Sluiter, M. H.F. and Miroux, A. G. and Van Der Zwaag, S. and Sietsma, J. and Rivera Diaz Del Castillo, P. E.J. (2011) First-principles and genetic modelling of precipitation sequences in aluminium alloys. In: Solid-Solid Phase Transformations in Inorganic Materials. Solid State Phenomena, 172-17 . Trans Tech Publications Inc., Zurich, pp. 285-290. ISBN 9783037851432

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Aluminium alloys display complex phase transitions to achieve their desired properties.Many of these involve elaborated precipitation sequences where the main role is not played by ther-modynamically stable species, but by metastable precipitates instead. An interplay between phasestability, crystal symmetry, diffusion, volume and particle/matrix interfaces sets the pace for the ki-netics. Thermodynamic modelling, which focuses on stable precipitates, is not an aid in describingsuch processes, as it is usually transitional phases that achieve the desired properties. The model pre-sented here combines first-principles to obtain the transition precipitate energetics (both at the bulkand at the interface with the matrix) with thermochemical databases to describe the overall kineticsof stable precipitates. Precipitate size and number density are captured via the Kampmann-Wagner numerical approach, which is embedded in a genetic algorithm to obtain optimal compositional andheat treatment scenarios for the optimisation of the mechanical properties in aluminium alloys of the 7000 series.

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22 May 2018 07:42
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21 Nov 2022 16:32