Related papers: Multiscale Modeling of Peritectic Reaction Growth
The electronic, elastic, structural, thermoelectric and optical parameters of the Pb-based cubic perovskites $PbREO_3\; (RE=Ce,\; Gd,\; Nd)$ were calculated using the WIEN2k Package. The mechanical optimization and structural stabilities…
The incommensurate magnetic response observed in normal-state cuprate perovskites is interpreted based on the projection operator formalism and the t-J model of Cu-O planes. In agreement with experiment the calculated dispersion of maxima…
We perform event-driven molecular dynamics simulations of a system composed by uniaxial hard ellipsoids for different values of the aspect-ratio and packing fraction . We compare the molecular orientational-dependent structure factors…
We use symmetry analysis to show that the G, C and A-type antiferromagnetic Pnma perovskites can exhibit magnetoelectric (ME) responses when a ferroelectric instability is induced with epitaxial strain. Using first-principles calculations…
Methylammonium lead iodide perovskite has attracted intensive interest for its diverse optoelectronic applications. However, most studies to date have been limited to bulk thin films that are difficult to implement for integrated device…
Large single crystals of the double-perovskite Ba$_2$ScNbO$_6$ were grown from the melt for the first time. With a lattice parameter at room temperature of 4.11672(1) \r{A}, this cubic double-perovskite has an excellent lattice match to…
PtBi$_2$ is a polymorphic system with interesting electronic properties. Here we report optimized crystal growth and structural characterization of pyrite-type and trigonal modification of PtBi$_2$. Selected area electron diffraction, X-ray…
Supercritical collisionless perpendicular shocks have an average macrostructure determined primarily by the dynamics of ions specularly reflected at the magnetic ramp. Within the overall macrostructure, instabilities, both linear and…
Ab initio calculations are utilized as an input to develop a simple model of polarization in epitaxial short-period CaTiO3/SrTiO3/BaTiO3 superlattices grown on a SrTiO3 substrate. The model is then combined with a genetic algorithm…
The 5$d$ series semimetallic Dirac nodal-line perovskite SrIrO$_3$ presents a promising system to study the interplay between spin-orbit coupling and electron-electron interactions in the epitaxial thin film geometry. The competition…
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…
It is shown that producing PrBaCo2O5 and Ba0.5Sr0.5Co0.8Fe0.2O3 nanoparticle by a scalable synthesis method leads to high mass activities for the oxygen evolution reaction with outstanding improvements by 10 and 50 times, respectively,…
We study a crystal growth Markov model proposed by Gates and Westcott (\cite{Kinetics1}, \cite{Kinetics2}). This is an aggregation process where particles are packed in a square lattice accordingly to prescribed deposition rates. This model…
The reversible reactions like A+B <-> C in the many-component diffusive system affect the diffusive properties of the constituents. The effective conjugation of irreversible processes of different dimensionality takes place due to the…
Mullins-Sekerka models with chemical reactions can lead to scenarios where droplets grow, become unstable, split, grow and undergo further division. These grow and division cycles have been proposed as a model for protocells and are…
We have numerically investigated a reaction-diffusion model for the hydration of calciumsulphate (gypsum). The simulations were conducted for two and three dimensional systems. While the dissolution of anhydrous gypsum is considered…
Reaction-diffusion processes in two-dimensional percolating structures are investigated. Two different problems are addressed: reaction spreading on a percolating cluster and front propagation through a percolating channel. For reaction…
The structural phase transformation in the La2/3Ba1/3MnO3 perovskite manganite was studied by ultrasound, neutron diffraction and electron microscopy techniques. Minima of the velocity and maxima of the decrement of the ultrasound point out…
We study a reaction-diffusion model posed on two distinct spatial scales that accounts for diffusion, aggregation, fragmentation, and deposition of populations of colloidal particles within a porous material. In this model, the macroscopic…
Prior to macroscopic yielding, most materials undergo a regime of plastic activity that cannot be resolved in conventional bulk deformation experiments. In this pre-yield, or micro-plastic regime, it is the initial three dimensional defect…