Related papers: Melt-growth dynamics in CdTe crystals
Cd1-xZnxTe (CZT) crystals are the leading semiconductors for radiation detection, but their application is limited by the high cost of detector-grade materials. High crystal costs primarily result from property non-uniformity that causes…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
We report numerical investigations of a three-dimensional model of diffusive growth of fine particles, the internal structure of which corresponds to different crystal lattices. A growing cluster (particle) is immersed in, and exchanges…
The melting curve for MgO was obtained using molecular dynamics and a non-empirical, many-body potential. We also studied premelting effects by computing the dynamical structure factor in the crystal on approach to melting. The melting…
Chemically complex materials (CCMs) exhibit extraordinary functional properties but pose significant challenges for atomistic modeling due to their vast configurational heterogeneity. We introduce Hop-Decorate (HopDec), a high-throughput,…
Ductile metals undergo a considerable amount of plastic deformation before failure. Void nucleation, growth and coalescence is the mechanism of failure in such metals. {\alpha}/{\beta} titanium alloys are ductile in nature and are widely…
This paper is devoted to investigate the pattern formation of a volume-filling chemotaxis model with logistic cell growth. We first apply the local stability analysis to establish sufficient conditions of destabilization for uniform…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
We study the entropy jump associated with the first-order vortex melting transition (FOT) in Bi2Sr2CaCu2O8+{\delta} crystals by means of Hall probe magnetometry. The samples present a diluted distribution of columnar defects (CD) introduced…
Dynamic mode decomposition (DMD) provides a regression framework for adaptively learning a best-fit linear dynamics model over snapshots of temporal, or spatio-temporal, data. A diversity of regression techniques have been developed for…
We experimentally and numerically investigate thermalization processes of a trapped $^{87}$Rb Bose gas, initially prepared in a non-equilibrium state through partial Bragg diffraction of a Bose-Einstein condensate (BEC). The system evolves…
Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…
Inspired by investigations of Bose-Einstein condensates (BECs) produced in the Cold Atom Laboratory (CAL) aboard the International Space Station, we present a study of thermodynamic properties of shell-shaped BECs. Within the context of a…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Modulational instability of a uniform two-dimensional binary Bose-Einstein condensate (BEC) in the presence of quantum fluctuations is studied. The analysis is based on the coupled Gross-Pitaevskii equations. It is shown that quantum…
The growth of quasicrystals, i.e., aperiodic structures with long-range order, seeded from the melt is investigated using a dynamical phase field crystal model. Depending on the thermodynamic conditions, two different growth modes are…
We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find…
Carbon nanotubes (CNTs) are currently considered a successor to silicon in future nanoelectronic devices. To realize this, controlled growth of defect-free nanotubes is required. Until now, the understanding of atomic-scale CNT growth…
We investigate the dynamical formation of crystalline states with systems of polar molecules or Rydberg atoms loaded into a deep optical lattice. External fields in these systems can be used to couple the atoms or molecules between two…
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…