相关论文: Computer simulation control of single crystal grow…
For the first time Lu$_2$S$_3$ (undoped and Pr-doped) single crystals were successfully grown from melt using micro-pulling-down (mPD) technique. Customization of halide mPD apparatus allowed us to grow rod-shaped (\O 2 mm and length around…
Dendritic crystal growth in a pure undercooled melt is simulated quantitatively in three dimensions using a phase-field approach. The full non-axisymmetric morphology of the steady-state dendrite tip and $\sigma^*$ are determined as a…
Control of the crystallization process is central to developing novel materials with atomic precision to meet the demands of electronic and quantum technology applications. Semiconductor nanowires grown by the vapor-liquid-solid process are…
An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between super-cooling and average growth velocity. Here we show that this coefficient can be computed in a single equilibrium simulation using…
Kinetics of crystal-growth is investigated along the solid-liquid coexistence line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular…
We present a molecular dynamics simulation scheme that we apply to study the time evolution of the self-organized growth process of metal cluster assemblies formed by sputter-deposited gold atoms on a planar surface. The simulation model…
A new method to grow single crystals of skutterudite compounds is examined. Using a wedge-type, cubic-anvil, high-pressure apparatus, single crystals of CoP3 were grown from stoichiometric melts under a pressure of 3.5 GPa. Powder x-ray…
The recently developed two-stage growth model of synthesis of monodispersed polycrystalline colloidal particles is utilized and improved to explain growth of uniform cadmium sulfide spheres. The model accounts for the coupled processes of…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
This paper presents a systematic approach to the advanced control of continuous crystallization processes using model predictive control. We provide a tutorial introduction to controlling complex particle size distributions by integrating…
This paper presents a comprehensive analysis of simple models useful to analyze the growth of nanostructures obtained by cluster deposition. After detailing the potential interest of nanostructures, I extensively study the first stages of…
The first and maybe the most important step in designing a model-based predictive controller is to develop a model that is as accurate as possible and that is valid under a wide range of operating conditions. The sugar boiling process is a…
Crystals in nature often demonstrate curved morphologies rather than classical faceted surfaces. Inspired by biogenic curved single crystals, we demonstrate that gold single crystals exhibiting curved surfaces can be grown with no need of…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
Polycrystalline Ba4NbIr3O12 has recently been shown to be a promising spin liquid candidate. We report an easy and reliable method to grow millimeter-sized single crystals of this trimer based spin liquid candidate material with the actual…
In this work we report on kinetic Monte-Carlo calculations of resistive switching and the underlying growth dynamics of filaments in an electrochemical metallization device consisting of an Ag/TiO2/Pt sandwich-like thin film system. The…
Crystal nucleation and growth processes induced by an externally applied shear strain in a model metallic glass are studied by means of nonequilibrium molecular dynamics simulations, in a range of temperatures. We observe that the…
The aim of this work is the development of scientifically based ways of influencing the process of nucleation of crystallization centres to control the cast structure and the properties of blanks at the casting stage. The possibility of…