Ab-initio based modeling of precipitation in Al–(Sc,Zr) alloy. Formation and stability of a core–shell structure

• Statistical alloy theory based on the Master Equation approach with ab initio calculated interatomic interactions is employed to investigate the growth of precipitates at the early stages of solid solution decomposition, as well as the dissolution of small precipitates during the coarsening stage, upon simulated annealing of ternary Al–Sc–Zr alloys. We show, in agreement with previous studies, that the Zr alloying to Al–Sc alloys promotes the formation of core–shell nanoparticles whose structure is found to be very sensitive to the parameters characterizing the solute diffusion rates in the alloy. We demonstrate that the core–shell structure of precipitates slows down the dissolution of small particles, thus hampering the microstructure coarsening at elevated temperatures.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

Nyckelord

Ab initio based modeling

Aluminum-based alloys

Core–shell structure

Precipitation

Applied Physics

Tillämpad fysik

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