Related papers: Extended point defects in crystalline materials: G…
The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…
The intrinsic nature of glass states and glass transitions at the atomic scale remain a fundamental open question in condensed-matter physics and materials science. By combining femtosecond electron diffraction with time-dependent…
The spectral dependence of the Bragg peak position under conditions of extremely asymmetric diffraction has been analyzed in the kinematical and dynamical approximations of the diffraction theory. Simulations have been performed for the…
This paper addresses dense sub-objects for point-free bitopology in terms of $d$-frames and provides several examples. We characterize extremal epimorphisms in $d$-frames and show that a smallest dense one always exists, establishing a…
The status quo in our understanding of defect formation during a rapid transition into the broken symmetry state in condensed matter and cosmology is discussed. An observation of vortex nucleation in neutron absorption experiments in…
Diffusion of dopants in rutile is the fundamental process that determines the performance of many devices in which rutile is used. The diffusion behavior is known to be highly sample-dependent, but the reasons for this are less well…
Ab initio molecular dynamics simulations are employed to investigate the dominant migration mechanism of the gallium vacancy in gaas as well as to assess its free energy of formation and the rate constant of gallium self-diffusion. our…
We extend the recently introduced divergence-conforming immersed boundary (DCIB) method [1] to fluid-structure interaction (FSI) problems involving closed co-dimension one solids. We focus on capsules and vesicles, whose discretization is…
There is a well known analogy between the Laughlin trial wave function for the fractional quantum Hall effect, and the Boltzmann factor for the two-dimensional one-component plasma. The latter requires analytic continuation beyond the…
Topological defects in systems with liquid-crystalline order are crucial in determining their large-scale properties. In active systems, they are known to have properties impossible at equilibrium: for example, $+1/2$ defects in…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
The light elemental solutes B, C, N, and O can penetrate the surface of Mg alloys and diffuse during heat treatment or high temperature application, forming undesirable compounds. We investigate the diffusion of these solutes by determining…
The disturbance of the transmission of light through a diffusive medium due to an object hidden in it can be expressed in terms of an effective charge and dipole moment. In the mesoscopic regime, beyond the diffusion approximation, we…
We have analyzed the atomic rearrangements underlying self-diffusion in amorphous Si during annealing using tight-binding molecular dynamics simulations. Two types of amorphous samples with different structural features were used to analyze…
We consider an isolated point defect embedded in a homogeneous crystalline solid. We show that, in the harmonic approximation, a periodic supercell approximation of the formation free energy as well as of the transition rate between two…
We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp…
The nature of defects in amorphous materials, analogous to vacancies and dislocations in crystals, remains elusive. Here we explore their nature in a three-dimensional microscopic model glass-former which describes granular, colloidal,…
We investigate indeterminate points in discrete integrable system. They appear in singularity confinement phenomenon naturally. We develop a method to analyse indeterminate points of dynamical maps and using this method we clarify behaviour…
High temperature crystal structure of UPt$_2$Si$_2$ determined using single-crystal neutron diffraction at 400 K is reported. It is found that the crystal structure remains of the primitive tetragonal CaBe$_2$Ge$_2$ type with the space…
Over the last few years, group IV hexagonal-diamond type crystals have acquired great attention in semiconductor physics thanks to the appearance of novel and very effective growth methods. However, many questions remain unaddressed on…