Related papers: Evolutionary approach for finding the atomic struc…
Networks of steps, seen in STM observations of vicinal surfaces on Au and Pt (110), are analyzed. A simple model is introduced for the calculation of the free energy of the networks as function of the slope parameters, valid at low step…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
The kinetics of monoatomic steps in diffusion-controlled crystal growth and evaporation processes are investigated analytically using a Green's function approach. Integro-differential equations of motion for the steps are derived; and a…
The atomic structure of well-ordered single steps on the Si(111)-\sqrt{3}\times\sqrt{3}-Sn surface and the dynamics of Sn adatoms in the vicinity of these steps was studied. The work was performed using low-temperature scanning tunneling…
The steps at the crystal surfaces could be transparent for the migrating adatoms. In the case of significant transparency the velocity of a given step in a given moment is affected by detachment of atoms from rather distant steps in rather…
We report for the first time the observation of bunching of monoatomic steps on vicinal W(110) surfaces induced by step up or step down currents across the steps. Measurements reveal that the size scaling exponent {\gamma}, connecting the…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for…
The protein folding problem must ultimately be solved on all length scales from the atomic up through a hierarchy of complicated structures. By analyzing the stability of the folding process using physics and mathematics, this paper shows…
A statistical mechanics model for a faceted crystal is the 3D Ising model at zero temperature. It is assumed that in one octant all sites are occupied by atoms, the remaining ones being empty. Allowed atom configurations are such that they…
For the first time, the crystal structure of the Kob-Andersen mixture has been probed by genetic algorithms calculations. The stable structures of the system with different molar fractions of the components have been identified and their…
A continuum theory is used to predict scaling laws for the morphological relaxation of crystal surfaces in two independent space dimensions. The goal is to unify previously disconnected experimental observations of decaying surface…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
We studied the step dynamics during crystal sublimation and growth in the limit of fast surface diffusion and slow kinetics of atom attachment-detachment at the steps. For this limit we formulate a model free of the quasi-static…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
Concave-shaped 4H-SiC {0001} surfaces have been prepared and reconstructed in pure liquid silicon for investigating the structure and morphology evolution of the SiC surface as a function of both azimuthal and off-axis angles. Different…