Related papers: Cluster interactions for fcc-based structures in t…
Strengthening in age-hardenable alloys is mainly achieved through nano-scale precipitates whose formation paths from the atomic-scale, solute-enriched entities are rarely analyzed and understood in a directly-verifiable way. Here, we…
Zr and Sc precipitate in aluminum alloys to form the Al\_3Zr\_xSc\_{1-x} compound which, for low supersaturations of the solid solution, exhibits the L1\_2 structure. The aim of the present study is to model at an atomic scale the kinetics…
Precipitation kinetics of Al3Zr and Al3Sc in aluminum supersaturated solid solutions is studied using cluster dynamics, a mesoscopic modeling technique which describes the various stages of homogeneous precipitation by a single set of rate…
Phase field crystal methodology is applied, for the first time, to study the effect of alloy composition on the clustering behavior of a quenched/aged supersaturated ternary Al alloy system. An analysis of the work of formation is built…
Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental…
The thermodynamic properties of {\alpha}-Al and other phases (GP zones, {\theta}'', {\theta}' and {\theta}) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion formalism in combination with…
The phase diagram of the Al-Li system was determined by means of first principles calculations in combination with the cluster expansion formalism and statistical mechanics. The ground state phases were determined from first principles…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…
Zr precipitates in Al to form the phase Al3Zr. For a low supersaturation in Zr of the fcc solid solution, it has been observed that during the precipitation first steps the Al3Zr precipitates have the metastable L12 structure and that they…
Electrical resistivity evolution during precipitation in Al-Sc alloys is modeled using cluster dynamics. This mesoscopic modeling has already been shown to correctly predict the time evolution of the precipitate size distribution. In this…
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular for multicomponent systems this amounts to a statistical…
Atomistic simulations were carried out to analyze the interaction between $< a>$ basal dislocations and precipitates in Mg-Al alloys and the associated strengthening mechanisms.
This work presents a detailed investigation into the effect of a low Cu addition (0.01 at.%) on precipitation in an Al-0.80Mg-0.85Si alloy during ageing. The precipitate crystal structures were assessed by scanning transmission electron…
In certain naturally aged aluminum alloys, significant strengthening can be obtained due to the decomposition of a super-saturated solid solution into clusters. The origins of such strengthening remain unclear due to the challenge of…
Prediction of solute clustering kinetics in aged multicomponent alloys requires a quantitative understanding of complex vacancy-cluster interactions across multiple scales. Here, we develop an integrated computational framework combining…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
The bonding and stability of MgSi and AlMgSi compounds relevant to AlMgSi alloys is investigated with the use of (L)APW+(lo) DFT calculations. We show that the $\beta$ and $\beta''$ phases found in the precipitation sequence are…
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In…
Precipitation during high temperature aging of Al-Cu alloys is analyzed by means of the integration of classical nucleation theory and phase-field simulations into a multiscale modelling approach based on well-established thermodynamics…
We apply a combinatorial approach to study the influence of Mg concentration on the precipitation kinetics in an Al-Cu-Li alloy using a diffusion couple made by linear friction welding. The precipitation kinetics is monitored in the…