Related papers: Multiscale Modeling of Peritectic Reaction Growth
Strain and domain engineering offer powerful routes to control phase and domain stability in ferroelectric thin films. While most studies have focused on (100)-oriented growth, the impact of lower-symmetry orientations remains…
Two new phases YbCu4.4 and YbCu4.25 are found as a result of careful phase diagram investigations. Between the congruent and peritectic formation of YbCu4.5 and YbCu3.5, respectively, the phases YbCu4.4 and YbCu4.25 are formed…
In the ongoing intense quest to increase the photoconversion efficiencies of lead halide perovskites, it has become evident that optimizing the morphology of the material is essential to achieve high peformance. Despite the fact that…
Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently demonstrated to be an excellent candidate for sustainable…
An index for the characterisation of the Perovskite type Superconductors is introduced. The index, denominated as Structural Parameter of High Tc Superconductivity (PESATc from its name in Spanish), is calculated using a Moebius Orbital…
We show with first-principles molecular dynamics the persistence of intrinsic $\langle111\rangle$ Ti off-centerings for BaTiO$_3$ in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm$\bar 3$m space group often…
The self-affinity of growing systems with radial symmetry, from tumors to grain-grain displacement, has devoted increasing interest in the last decade. In this work, we analyzed features about the interface scaling of these clusters through…
This paper is dedicated to the memory of Professor K. Alex Muller. After describing our personal and scientific encounters since 1974, I concentrate on the many puzzles whinch appeared in our discussions and collaborations, involving the…
Macroscopic properties of heterogeneous media are frequently modelled by regular lattice models, which are based on a relatively small basic cluster of lattice sites. Here, we extend one of such models to any cluster's size kxk. We also…
The oxide perovskites are a large family of materials with many important physical properties. Of particular interest has been the fact that this structure type provides an excellent structural framework for the existence of…
Halide perovskites are promising semiconductor materials for optoelectronics. One of their unique features is the synthesis, that could be performed by the crystallization from the solution. This method is fast, but practically couldn't be…
We use resonant and non-resonant X-ray diffraction measurements in combination with first-principles electronic structure calculations and Monte Carlo simulations to study the relationship between crystal structure and multiferroic orders…
The quadruple perovskite CaMn$_7$O$_{12}$ is a topical multiferroic, in which the hierarchy of electronic correlations driving structural distortions, modulated magnetism, and orbital order is not well known and may vary with temperature.…
Ten years have passed since the description of the perovskite to post-perovskite transition in MgSiO3 and its' impact on the mineralogy and rheology of the D" region at the base of the Earth's mantle. Much work has explored the mechanisms…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
Stochastic growth of binary alloys on a weakly interacting substrate is studied by kinetic Monte Carlo simulation. The underlying lattice model relates to fcc alloys, and the kinetics are based on deposition, atomic migration with…
We propose an extension of the Continuum Discretized Coupled Channels (CDCC) method, where the projectile is described by a microscopic cluster model. This microscopic generalization (MCDCC) only relies on nucleon-target interactions, and…
We present a novel machine learning based surrogate modeling method for predicting spatially resolved 3D microstructure evolution of polycrystalline materials under uniaxial tensile loading. Our approach is orders of magnitude faster than…
Understanding the atomic structure and structural instability of organic-inorganic hybrid perovskites is the key to appreciate their remarkable photoelectric properties and failure mechanism. Here, using low-dose imaging technique by…
The B-site disorder in the d5 - d3 system of perovskites has been analyzed with molecular field theory and Monte Carlo method. The model is applicable to RFe1-pCrpO3 at any p value. When the saturation magnetization MS and phase transition…