Related papers: Evolutionary approach for finding the atomic struc…
We report on density functional total energy calculations of the step formation and interaction energies for vicinal TaC(001) surfaces. Our calculations show that double and triple-height steps are favored over single-height steps for a…
This paper studies the inverse problem related to the identification of the flexural stiffness of an Euler Bernoulli beam in order to reconstruct its profile starting from available response data. The proposed identification procedure makes…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
The nature of the atomic defects on the hydrogen passivated Si (100) surface is analyzed using deep learning and scanning tunneling microscopy (STM). A robust deep learning framework capable of identifying atomic species, defects, in the…
We consider the shape of crystals which are soft in the sense that their elastic modulus $\mu$ is small compared to their surface tension $\gamma$, more precisely $ \mu a < \gamma$ where $a$ is the lattice spacing. We show that their…
Motivated by the recent investigations on instabilities caused by Schwoebel barriers during growth and their effects on growth or sublimation by step flows, we have investigated, using the Stillinger-Weber potential, how this step edge…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
Scanning tunneling microscopes (STM) are used extensively for studying and manipulating matter at the atomic scale. In spite of the critical role of the STM tip, the control of the atomic-scale shape of STM tips remains a poorly solved…
Ordered phases resulting from spontaneously broken continuous symmetries are effectively described by sigma models of maps to the coset space of Goldstone modes. A classic problem is to classify the topological sectors of the sigma model.…
Two kinds of configurations involving steps on surfaces are reviewed. The first one results from an initially planar vicinal surface, i.e. slightly deviating from a high-symmetry (001) or (111) orientation. In some cases, these surfaces…
We present a simple yet effective method for structure prediction of two-dimensional structures. The method is based on a combination of neural networks and evolutionary techniques. It allows finding pristine 2D structures as well as…
A novel approach for structure alignment is presented, where the key ingredients are: (1) An error function formulation of the problem simultaneously in terms of binary (Potts) assignment variables and real-valued atomic coordinates. (2)…
We demonstrate that annealing of a vicinal Si(111) surface at about 800 C with a direct current in the direction that ascends the kinks enhances the formation of atomically straight step edges over micrometer lengths, while annealing with a…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…
We study a two-dimensional honeycomb lattice gas model with both nearest- and next-nearest-neighbor interactions in a staggered field, which describes the surface of stoichiometrically binary crystal. We calculate anisotropic step tension,…
Understanding and controlling physical aging, i.e. the spontaneous temporal evolution of out-of-equilibrium systems, represents one of the greatest tasks in material science. Recent studies have revealed the existence of a complex atomic…