Search results for "crystal growth"
showing 10 items of 130 documents
CFD simulation of ZnO nanoparticle precipitation in a supercritical water synthesis reactor
2012
International audience; Continuous hydrothermal flow synthesis process has shown great advantages concerning the control of particle size and morphology through the optimization of supercritical water processing parameters. In particular, micromixing is a key issue of the process for controlling the nucleation mechanism. A Computational Fluid Dynamics (CFD) model is suggested for nanoparticle size determination using a population balance approach. Models for reaction kinetics, thermodynamics, nucleation and growth are presented. The effects of base concentration and hydrodynamics are investigated. Results show that the CFD may be valuable simulation tool for controlling the size and the sha…
Early homogenous amorphous precursor stages of calcium carbonate and subsequent crystal growth in levitated droplets.
2008
An in situ study of the contact-free crystallization of calcium carbonate in acoustic levitated droplets is reported. The levitated droplet technique allows an in situ monitoring of the crystallization while avoiding any foreign phase boundaries that may influence the precipitation process by heterogeneous nucleation. The diffusion-controlled precipitation of CaCO3 at neutral pH starts in the initial step with the homogeneous formation of a stable, nanosized liquid-like amorphous calcium carbonate phase that undergoes in a subsequent step a solution-assisted transformation to calcite. Cryogenic scanning electron microscopy studies indicate that precipitation is not induced at the solution/a…
Computer simulation studies of finite-size broadening of solid–liquid interfaces: from hard spheres to nickel
2009
Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the embedded atom type). Different local order parameters are considered to obtain order parameter profiles for systems where the crystal phase is in coexistence with the fluid phase, separated by interfaces with (100) orientation of the crystal. From these profiles, the mean-squared interfacial width w^2 is extracted as a function of system size. We rationalize the prediction of capillary wave theory that w^2 diverges logarithmically with the lateral size o…
Correlation between surface forces and surface reactivity in the setting of plaster by atomic force microscopy
2000
Abstract The setting of mineral binders (cement, plaster, etc.) arises as a direct consequence of surface reactivity by a process of dissociation and rehydration. This transformation induces a complete change of surface forces, of which the nature remains still unknown. The general process of the setting has been studied by means of plaster (CaSO 4 ·0.5H 2 O) crystals, chosen for an experimental convenience. The surface alteration (growth, dissolution, atomic resolution) of the plaster crystal with respect to the introduction of the calcium sulfate solution has been followed by using atomic force microscopy (AFM. Alternatively, this apparatus has been adapted by gluing a plaster microcrysta…
The kinetic MC modelling of reversible pattern formation in initial stages of thin metallic film growth on crystalline substrates
2003
Abstract The results of kinetic MC simulations of the reversible pattern formation during the adsorption of mobile metal atoms on crystalline substrates are discussed. Pattern formation, simulated for submonolayer metal coverage, is characterized in terms of the joint correlation functions for a spatial distribution of adsorbed atoms. A wide range of situations, from the almost irreversible to strongly reversible regimes, is simulated. We demonstrate that the patterns obtained are defined by a key dimensionless parameter: the ratio of the mutual attraction energy between atoms to the substrate temperature. Our ab initio calculations for the nearest Ag–Ag adsorbate atom interaction on an MgO…
Inhibition of the precipitation of barium salts in sodium dodecyl sulfate/0.1 M HCl/n-pentanol microemulsions and liquid crystals
1989
Abstract The phase ternary diagram of the sodium dodecyl sulfate (SDS)/0.1 M HCl/n-pentanol system is studied. Three monophase regions were observed: water rich and n-pentanol rich microemulsions, and a liquid crystal. These media have a strong ability to control the rate of crystal growth of barium sulfate and barium dodecyl sulfate, the precipitation being totally inhibited in the liquid crystal region.
Growing and Shaping Metal–Organic Framework Single Crystals at the Millimeter Scale
2020
Controlling and understanding the mechanisms that harness crystallization processes is of utmost importance in contemporary materials science and, in particular, in the realm of reticular solids where it still remains a great challenge. In this work, we show that environments mimicking microgravity conditions can harness the size and shape of functional biogenic crystals such as peptide-based metal–organic frameworks (MOFs). In particular, we demonstrate formation of the largest single crystals with controlled nonequilibrium shapes of peptide-based MOFs reported to date (e.g., those featuring curved crystal habits), as opposed to the typical polyhedral microcrystals obtained under bul…
Numerical simulation of fibre growth in antitaxial strain fringes
2000
A two-dimensional computer model (‘Fringe Growth’) is used to simulate the incremental growth of crystal fibres in undeformed antitaxial strain fringes. The user can define the shape of a core-object (e.g. a pyrite crystal), the growth velocity and anisotropy of growing crystals, the rotation of fringes and core-object with respect to a horizontal datum and with respect to each other, and the opening velocity of fringes. Growth is simulated by movement of nodes connecting line segments that define the grain boundaries. Modelling results predict that face-controlled strain fringes will grow around smooth core-objects and strain fringes with displacement-controlled and face-controlled fibres …
Molecular-dynamics computer simulation of crystal growth and melting in Al 50 Ni 50
2008
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are simulated where the B2 phase of AlNi in the middle of an elongated simulation box is separated by two planar interfaces from the liquid phase, thereby considering the (100) crystal orientation. By determining the temperature dependence of the interface velocity, an accurate estimate of the melting temperature is provided. The value k=0.0025 m/s/K for the kinetic growth coefficient is found. This value is about two orders of magnitude smaller than that found in …
Clean and ordered surfaces of CeNi 2 Ge 2 layers on W(110)
1997
Investigations of the geometric and electronic properties of ternary Ce-based heavy fermion systems CeT2X2 (T : Ni,Pd,Rh; X : Ge,Si) were carried out by means of electron spectroscopic methods. The main problem for these surface-sensitive techniques is the preparation of well-ordered and atomically clean surfaces. The ternary substance CeNi2Ge2 was grown on a W(110) substrate by MBE with subsequent annealing. A nearly layer-by-layer growth mode was detected using MEED. The annealed layers are ordered, but show small Ni2Ge crystalline islands. The composition was characterised by means of AES in dependence of the substrate as well as the annealing temperature. Electronic properties are inves…