Related papers: Extended point defects in crystalline materials: G…
Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…
Using numerical and analytical calculations we study the structure of vacancies and interstitials in two-dimensional colloidal crystals. In particular, we compare the displacement fields of the defect obtained numerically with the…
The role of step edge diffusion (SED) in epitaxial growth is investigated. To this end we revisit and extend a recently introduced simple cubic solid-on-solid model, which exhibits the formation and coarsening of pyramid or mound like…
Atomic mechanism of the bulk and surface point defect generation and annihilation on surface sinks is considered theoretically on the base of the Burton, Cabrera and Frank model. We show that the creation and annihilation of…
Diffraction methods are used to detect atomic order in solids. While uniquely ergodic systems with pure point diffraction have zero entropy, the relation between diffraction and entropy is not as straightforward in general. In particular,…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
Opals are structures composed of the closed packing of spheres in the size range of nano-to-micro meter. They are sintered to create small necks at the points of contact. We have solved the diffusion problem in such structures. The relation…
First principles density functional theory (DFT) investigation of native interstitials and the associated self-diffusion mechanisms in {\alpha}-Cr2O3 reveals that interstitials are more mobile than vacancies of corresponding species. Cr…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
The transport of an infinitely thin, hard rod in a random, dense array of point obstacles is investigated by molecular dynamics simulations. Our model mimics the sterically hindered dynamics in dense needle liquids. The center-of-mass…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
Recent experiments and continuum modeling work on dopant diffusion and segregation, Si-Ge interdiffusion, and defect engineering in SiGe material systems are reviewed. Doping impact on Ge thin film quality and interdiffusion is also…
The structural properties of the ROFeM (R=La, Nd; M=As, P) materials have been analyzed by means of electron diffraction, high-resolution transmission-electron microscopy (TEM) and in-situ cooling TEM observations. The experimental results…
We treat the change point problem in ergodic diffusion processes from discrete observations. Tonaki et al. (2020) proposed adaptive tests for detecting changes in the diffusion and drift parameters in ergodic diffusion models. When any…
The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the…
We discuss quantum propagation of dipole excitations in two dimensions. This problem differs from the conventional Anderson localization due to existence of long range hops. We found that the critical wavefunctions of the dipoles always…
We investigate the critical behavior of continuous phase transitions in the context of Ginzburg Landau models with a double well effective potential. In particular, we show that the recently proposed configurational entropy, a measure of…
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…
Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…
The structural parameters of $\epsilon$-FeGe have been determined at ambient conditions using single crystal refinement. Powder diffraction have been carried out to determine structural properties and compressibility for pressures up to 30…