Related papers: A multi-component phase-field model for T1 precipi…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
A detailed study of the precipitation of the \gamma' (AlAg2) phase in undeformed aluminium-silver alloys has been conducted. Several previously unreported features were observed, including the formation of discrete three-dimensional…
Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides. In this study, we have developed a phase…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
Additively manufactured (AM) aluminum alloys with high strength and thermal stability have broad applications in turbine engines, vacuum pumps, heat exchangers, and many other industrial systems. Employing precipitates with an L1$_2$…
The critical resolved shear stress of an Al 4 wt. \% Cu alloy containing a homogeneous distribution of $\theta''$ precipitates was determined by means of dislocation dynamics simulations. The size distribution, shape, orientation and volume…
The present study investigates the partial substitutions of Mn and Cu for Fe in the TiFe-system to gain better understanding of the role of elemental substitution on its hydrogen storage properties. The TiFe0.88-xMn0.02Cux (x = 0, 0.02,…
A model for precipitation of the plate-shaped second-phase under applied stress is presented. The precipitates in the matrix-precipitate system are represented by their local volume fraction and an orientation parameter that defines the…
To study the electrochemical reaction on surfaces, phase interfaces, and crack surfaces in the lithium ion battery electrode particles, a phase-field model is developed, which describes fracture in large strains and anisotropic…
A detailed study has been carried out on $\gamma^\prime$ (AlAg$_2$) precipitates in Al-Ag and Al-Ag-Cu alloys to reconcile the conflicting reports on chemical ordering and stacking faults in this phase. High angle annular dark field…
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 derive a phase field crystal model that couples the diffusive evolution of a microscopic structure with the fast dynamics of a macroscopic velocity field, explicitly accounting for the relaxation of elastic excitations. This model…
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…
The effect of adding 2 at.% W to a model Ni-Al-Cr superalloy on the morphological evolution, spatial correlations and temporal evolution of g'(L12)-precipitates at 1073 K is studied with scanning electron microscopy and atomic force…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
The kinetics of coherent Cu rich precipitation in Fe-Cu and Fe-Cu-Ni alloys during thermal ageing have been modeled by Atomic Kinetic Monte Carlo method (AKMC). The AKMC is parameterized by existing ab-inito data to treat vacancy mediated…
Using special quasirandom structures (SQS's), we perform first-principles calculations studying the metastable bcc NiCu and FeCu alloys which occur in Fe-Cu-Ni alloy steels as precipitated second phase. The mixing enthalpies, density of…
Using methods of statistical kinetic theory parametrized with first-principles interatomic interactions that include chemical and strain contributions, we investigated the kinetics of decomposition and microstructure formation in Al-Cu…
The mechanical properties of Cu-Ti alloys have been characterized extensively through experimental studies. However, a detailed understanding of why the strength of Cu increases after a small fraction of Ti atoms is added to the alloy is…