Related papers: Crystal structure informed mesoscale deformation m…
Layered delafossite-type compounds and related transition metal dichalcogenides, characterized by their triangular net structures, serve as prototypical systems for exploring the intricate interplay between crystal structure and magnetic…
Systems of particles in a confining potential exhibit a spatially dependent density which fundamentally alters the nature of phase transitions that occur. A specific instance of this situation, which is being extensively explored currently,…
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast…
This work reports superconductivity studies in the intermetallic Ti$_{0.85}$Pd$_{0.15}$ performed in normal conditions and under hydrostatic pressure. The crystal structure of the compound has a body centered cubic at room temperature and…
Fracture toughness $K_{IC}$ plays an important role in materials design. Along with numerous experimental methods to measure fracture toughness of materials, its understanding and theoretical prediction is very important. However,…
We have researched the effect of the zirconium deformation by the extension at the temperature of 4.2 K, with the subsequent heating up to the room temperature of 300 K, on both the zirconium crystal grating structure and the magnitude of…
For the study of crystal formation and dynamics we introduce a simple two-dimensional monatomic model system with a parametrized interaction potential. We find in molecular dynamics simulations that a surprising variety of crystals, a…
An elastic-visco-plastic thermomechanical model for the simulation of cold forming and subsequent sintering of ceramic powders is introduced and based on micromechanical modelling of the compaction process of granulates. Micromechanics…
We give a bird's-eye view of the plastic deformation of crystals aimed at the statistical physics community, and a broad introduction into the statistical theories of forced rigid systems aimed at the plasticity community. Memory effects in…
Plasticity in hexagonal close packed (HCP) metals and alloys such as Titanium (Ti) and Zirconium (Zr) is carried out by the motion of $\langle a \rangle$ dislocations. Above room temperature, in situ transmission electron microscopy…
Interfacial undercooling is of significant importance on microscopic pattern formation in the solidification of colloidal suspensions. Two kinds of interfacial undercooling are supposed to be involved in freezing colloidal suspensions, i.e.…
The atomistic mechanisms occurring during the processes of aging and rejuvenation in glassy materials involve very small structural rearrangements that are extremely difficult to capture experimentally. Here we use in-situ X-ray diffraction…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Evaporating droplets of polymer or colloid solution may produce a glassy crust at the liquid-vapour interface, which subsequently deforms as an elastic shell. For sessile droplets, the known radial outward flow of solvent is expected to…
Single crystals of the Kitaev spin-liquid candidate $\alpha$-RuCl$_3$ have been studied to determine low-temperature bulk properties, structure and the magnetic ground state. Refinements of x-ray diffraction data show that the low…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
Cementite Fe3C is studied with first-principles calculations. Two possible positions of carbon atoms in the iron sublattice are considered: with prismatic or octahedral environment. Mossbauer spectra (MS) with parameters calculated for both…
We performed calorimetric studies of 26 metallic glasses and calculated the excess entropy and excess enthalpy with respect to their counterpart crystals. On this basis, we introduced a dimensionless entropy-based parameter {\sigma}scl,…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…