Research output: Contribution in Book/Report/Proceedings - With ISBN/ISSN › Conference contribution/Paper › peer-review
Research output: Contribution in Book/Report/Proceedings - With ISBN/ISSN › Conference contribution/Paper › peer-review
}
TY - GEN
T1 - First-principles and genetic modelling of precipitation sequences in aluminium alloys
AU - De Jong, M.
AU - Dutta, R. K.
AU - Sluiter, M. H.F.
AU - Miroux, A. G.
AU - Van Der Zwaag, S.
AU - Sietsma, J.
AU - Rivera Diaz Del Castillo, P. E.J.
PY - 2011
Y1 - 2011
N2 - 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.
AB - 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.
KW - Ab initio modelling
KW - Aluminium alloys
KW - CALPHAD
KW - Genetic optimisation
KW - Kinetics
KW - KWN-model
KW - Precipitation
KW - Thermodynamics
U2 - 10.4028/www.scientific.net/SSP.172-174.285
DO - 10.4028/www.scientific.net/SSP.172-174.285
M3 - Conference contribution/Paper
AN - SCOPUS:79960897871
SN - 9783037851432
VL - 172-174
T3 - Solid State Phenomena
SP - 285
EP - 290
BT - Solid-Solid Phase Transformations in Inorganic Materials
PB - Trans Tech Publications Inc.
CY - Zurich
ER -