Related papers: Optimal configuration of microstructure in ferroel…
Polycrystalline diamond films with systematic change in microstructure that varies from microcrystalline to nanocrystalline structure are synthesized on Si by hot filament chemical vapor deposition. The morphology and structural properties…
In a recent letter [Phys. Rev. Lett. {\bf 75}, 2360 (1996)] we briefly discussed the existence and nature of ferroelectric order in positionally disordered dipolar materials. Here we report further results and give a complete description of…
Mesocrystals are nanostructured materials consisting of individual nanocrystals having a preferred crystallographic orientation. On mesoscopic length scales, the properties of mesocrystals are strongly affected by structural heterogeneity.…
A framework based on FFT is proposed for micromechanical fatigue modeling of polycrystals as alternative to the Finite Element method (FEM). The variational FFT approach is used with a crystal plasticity model for the cyclic behavior of the…
We report a systematic study of the structure, electric and magnetic properties of Ca$_3$Co$_{2-x}$Mn$_x$O$_6$ single crystals with $x =$ 0.72 and 0.26. The DC and AC magnetic susceptibilities display anomalies with characteristic of the…
We study cubic ferroelectrics films that become uniaxial with a polar axis perpendicular to the film because of a misfit strain due to a substrate. The main present result is the analytical account for the elastic anisotropy as well as the…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
Defect engineering is an effective and powerful tool to control existing material properties and create completely new ones, which are symmetry-forbidden in a defect-free crystal. This letter reports on the creation of piezoelectrically…
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 properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
We study from first-principles calculations the ferroelectric structural phase transition of Pb$_5$Ge$_3$O$_{11}$ crystal. The calculations of phonons and Born effective charges of the paraelectric phase allow us to identify a polar…
Precise and accurate determination of crystallographic orientation is crucial for engineering van der Waals heterostructures, where the twist angle between layers controls emergent electronic and optical properties. While Electron…
Pixel- and voxel-based representations of microstructures obtained from tomographic imaging methods is an established standard in computational materials science. The corresponding highly resolved, uniform discretitization in numerical…
Ferroic materials (ferromagnetic, ferroelectric, ferroelastic) usually divide into domains with different orientations of their order parameter. Coupling different ferroic systems creates new functionalities, for instance the electrical…
The ground-state structure of monolayers and nanoplatelets of SnS with a thickness from two to five monolayers is calculated from first principles. It is shown that nanoobjects with only odd number of monolayers are ferroelectric. The…
Microstructure properties, phase transitions, and charge ordering in the LuFe2O4 materials have been extensively investigated by means of transmission electron microscopy (TEM). The (001) twins as a common defect frequently appear in the…
Fatigue failure in ferroelectrics has been intensively investigated in the past few decades. Most of the mechanisms discussed for ferroelectric fatigue have been built on the "hypothesis of variation in charged defects", which however are…
The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…
The statistical theory of the dipole flexoelectric (FE) polarization in liquid crystals is used to calculate the temperature dependence of order parameters, the elastic constants and the FE coefficients. Two systems with polar wedge-shaped…
The wealth of complex polar topologies recently found in nanoscale ferroelectrics result from a delicate balance between the materials intrinsic tendency to develop a homogeneous polarization and the electric and mechanic boundary…