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We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…
Investigation of crystallization in an 5BDSR amorphous alloy by system Fe-Cu-Nb-Si-B under the influence of an incoherent optical radiation generated by gas discharge flash-lamp using X-ray diffraction scattering. It is shown that depending…
Over recent years, molecular simulations have provided invaluable insights into the microscopic processes governing the initial stages of crystal nucleation and growth. A key aspect that has been observed in many different systems is the…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…
In colloid and nanoparticle chemistry, particle size, shape, crystallinity, surface morphology and composition are controlled by employing the mechanisms of burst nucleation, diffusional growth, aggregation, or their combinations. Here we…
The selection of stacking order in a broad range of close-packed polymorphic materials remains a challenging enigma. Using in situ cryogenic transmission electron microscopy, we uncover the atomistic mechanisms governing the vapour…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…
We study the spontaneous nucleation and crystallization of linear and cyclic chains of flexibly connected hard spheres using extensive molecular dynamics simulations. To this end, we present a novel event-driven molecular dynamics…
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…
One of the main material properties altered by rare earth additions in magnesium alloys is texture, which can be specifically adjusted to enhance ductility and formability. The current study aims at illuminating the texture selection…
We present modeling approaches to explain mechanisms of control of uniformity (narrow distribution) of sizes and shapes in synthesis of nanosize crystals and micron-size colloids. We consider those situations when the nanocrystals are…
It has been experimentally established in numerous cases that precipitation of monodispersed colloids from homogeneous solutions is a complex process. Specifically, it was found that in many systems nuclei, produced rapidly in a…
Atomistic simulations are used to study linear complexion formation at dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation, precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along the…
In the drive towards higher strength alloys, a diverse range of alloying elements is employed to enhance their strength and ductility. Limited solid solubility of these elements in steel leads to segregation during casting which affects the…
Perturbing fluids of neutrons and protons (nuclear matter) may lead, as the most catastrophic effect, to the rearrangement of the fluid into clusters of nucleons. A similar process may occur in a single atomic nucleus undergoing a violent…
One usual way to strengthen a metal is to add alloying elements and to control the size and the density of the precipitates obtained. However, precipitation in multicomponent alloys can take complex pathways depending on the relative…
A correlation is established between the macro-scale friction regimes of metals and a transition between two dominant atomistic mechanisms of deformation. Metals tend to exhibit bi-stable friction behavior -- low and converging or high and…
The effect of composition on microstructure both at the length scale of the secondary dendrite arm spacing and nano-sized dispersoids during homogenization of Al-Zn-Cu-Mg-Zr alloys has been studied. A comprehensive model that can predict…
The cubic lattice symmetry of ferromagnetic homogeneously disordered alloys is when a compositional modulation is imposed. This can have a profound influence on the magnetocrystalline anisotropy energy (MAE). We describe our ab-initio…
The properties of alloys that undergo to chemical order-disorder transformations depend heavily on the degree of ordering in the crystal lattice. In the literature, it is well established that the ordering in a magnetic alloy such as…