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Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a…
The T91 grade and similar 9Cr tempered-martensitic steels (also known as ferritic-martensitic) are leading candidate structural alloys for fast fission nuclear and fusion power reactors. At low temperatures (300 to 400 $^\circ$C) neutron…
The susceptibility of nickel-based superalloys to processing-induced crack formation during laser powder-bed additive manufacturing is studied. Twelve different alloys -- some of existing (heritage) type but also other newly-designed ones…
In this study, the role of elastic and interfacial energies in the shape evolution of T1 precipitates in Al-Cu-Li alloys is investigated using phase-field modeling. We employ a formulation considering the stoichiometric nature of the…
The nucleation of crystals from the liquid melt is often characterized by a competition between different crystalline structures or polymorphs, and can result in nuclei with heterogeneous compositions. These mixed-phase nuclei can display…
Lateral microsegregation in a monolayer of a binary mixture of particles or macromolecules is studied by MD simulations in a generic model with the interacting potentials inspired by effective interactions in biological or soft-matter…
Atomistic simulations are used to study segregation-induced intergranular film formation in Cu-Zr and Cu-Nb alloys. While Cu-Zr forms structurally disordered or amorphous films, ordered films comprised of a second phase usually precipitate…
The details of phase separation of a Ni-6.5Al-9.9Mo aged at 978 K for aging times ranging from 0.125 to 1024 h are investigated by atom-probe tomography and lattice-kinetic Monte Carlo (LKMC) simulations. On the basis of the temporal…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…
A model for a monolayer of two types of particles spontaneously forming ordered patterns is studied by a mesoscopic theory and by MC simulations. We assume hard-cores of the same size for both components, short-range attraction long-range…
A set of programs for the numerical simulation of the diffusion decomposition processes was developed by using simulation methods, kinetic and particle method. The complex has been validated on the model system Ni-Al by the growth of -phase…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
The interaction between vacancies and edge dislocations in face centered cubic metals (Al, Au, Cu, Ni) is studied at different length scales. Using empirical potentials and static relaxation, atomic simulations give us a precise description…
The compositional diffusional-trajectories for a phase separation of gamma(f.c.c.)/gamma-prime(L12) phases are studied in a quaternary Ni-10Al-8.5Cr-2Re alloy, aged at 700 deg.C for 0 to 1024 h, utilizing atom-probe tomography (APT). As the…
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…
We examine phase separation in aqueous mixtures due to preferential solvation with a low-density solute (hydrophilic ions or hydrophobic particles). For hydrophilic ions, preferential solvation can stabilize water domains enriched with…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
The phase separation behaviors from the single B2 ordered phase into the two separate B2 and L2$_1$ ordered phases in the X-Al-Ti (X: Fe, Co, and Ni) alloys are analyzed using the cluster variation method (CVM) with the interaction energies…
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…
On the base of a critical analysis of existing models for nucleation of new phase precipitates in metastable binary alloys, a new kinetic model of homogeneous nucleation and growth of alpha'-phase precipitates in Fe-Cr alloys was developed…