Related papers: Lattice strain at c-Si surfaces: a density functio…
Over the past two decades synchrotron facilities dedicated to the generation of x-rays for study of atoms, molecules and condensed matter have proliferated all over the world. As a result of the special properties of x-rays produced by…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Small angle neutron diffraction experiments are analyzed using recently developed and properly generalized one-field effective free energy method. In the case of experiment of Keimer et al on YBCO, we show that the fourfold symmetry of the…
We propose a simple, versatile and fast computational model tounderstand the deviations from the well-known Kolmogorov-Johnson-Mehl-Avrami kinetic theoryfound in metal recrystallization and amorphous semiconductor crystallization. Our model…
Here, we compare the stabilities of different III-V crystals configurations on stepped Si substrates, with or without anti-phase boundaries, for abrupt and compensated interfaces, using density functional theory. Thermodynamic stability of…
We have grown intermetallic ErPd$_2$Si$_2$ single crystals employing laser-diodes with the floating-zone method. The temperature-dependent crystallography was determined using synchrotron and in-house X-ray powder diffraction measurements…
Interest in the elastic properties of regular lattices constructed from domain walls has recently been motivated by cosmological applications as solid dark energy. This work investigates the particularly simple examples of triangular,…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation…
A comprehensive bulk and surface investigation of high-quality In$_2$O$_3$(001) single crystals is reported. The transparent-yellow, cube-shaped single crystals were grown using the flux method. Inductively coupled plasma mass spectrometry…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
We explore an efficient way to numerically evaluate the response of the surface stress of a metal to changes in its superficial charge density by analysis of the strain-dependence of the work function of the uncharged surface. As an…
In computer simulations we find that particles can scatter in bent crystal lattices with effective radiation length down to a few micron or 300-700 times shorter than in the corresponding amorphous materials. We derive a theoretical…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
The structure of the adsorbed layer of alkali ions on the surface of colloidal silica solutions with a particle size of ~27 nm has been studied by reflectometry and diffuse scattering of synchrotron radiation with a photon energy of about…
Synchrotron Laue microdiffraction and Digital Image Correlation measurements were coupled to track the elastic strain field (or stress field) and the total strain field near a general grain boundary in a bent bicrystal. A 316L stainless…
An analytical solution in a closed form is obtained for the three-dimensional elastic strain distribution in an unlimited medium containing an inclusion with a coordinate-dependent lattice mismatch (an eigenstrain). Quantum dots consisting…
Alkali halides like Cesium Iodide have received renewed attention as a material with potential application as detector coating due to the appearance of Surface Plasmon Resonance absorption peak in their UV-visible absorption spectrum. The…
Lattice defects play a key role in determining the properties of crystalline materials. Probing the 3D lattice strains that govern their interactions remains a challenge. Bragg Coherent Diffraction Imaging (BCDI) allows strain to be…
We explore the nonlinear variational modelling of two-dimensional (2D) crystal plasticity based on strain energies which are invariant under the full symmetry group of 2D lattices. We use a natural parameterization of strain space via the…