Search results for "Nucleation"
showing 10 items of 364 documents
Study of nucleation-growth processes of ettringite, alone or in a tricalcium aluminate/calcium sulfate system
2019
Ettringite Ca6Al2(SO4)3(OH)12.26H2O is one of the main hydration products of cements but despite the importance of this compound for cement chemistry, laws governing its precipitation processes have been poorly studied. This PhD thesis was entirely focused on the study of ettringite and on its nucleation-growth mechanisms.Ettringite precipitation was first studied alone from supersaturated ionic solutions. Experiments were designed in order to study separately processes of nucleation and growth. The Classical Theory of Nucleation was applied and allowed the determination of the interfacial energy of ettringite. A global description of ettringite precipitation process has been suggested. It …
A variable charge molecular dynamics study of the initial stage of nickel oxidation
2010
Abstract The oxidation of nickel single crystals is investigated by using variable charge molecular dynamics. The simulations are performed on three nickel low-index surfaces ((1 0 0), (1 1 0) and (1 1 1)) at temperatures between 300 K and 950 K. The results show that the shape of the oxidation kinetics is independent of the crystallographic orientation and the temperature under the present conditions. The oxide thin film grows according to an island growth mode, this initial stage of oxidation can be divided in three steps: (i) the dissociative chemisorption step (ii) the oxide island nucleation and (iii) the lateral growth of the island. The first step is slowdown/speedup by the surface o…
Dominance of microstructural processes and their effect on microstructural development: insights from numerical modelling of dynamic recrystallization
2002
The influence of the dominance of different processes on the microstructural development of a quarzite has been numerically modelled using the modelling system Elle. In the model dynamic recrystallization of a polycrystalline aggregate has been simulated by a combination of viscous deformation, lattice rotation, subgrain formation, rotation recrystallization, nucleation of new grains and recovery. Different combinations of the dominance of processes are considered by variations in values of the grain boundary mobility and the energy threshold value for recrystallization by nucleation of new grains. In addition, two different starting microstructures (fine and coarse grained) are used. Resul…
Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular-dynamics simulation
2001
The nucleation of extended dislocations from the grain boundaries in nanocrystalline aluminum is studied by molecular-dynamics simulation. The length of the stacking fault connecting the two Shockley partials that form the extended dislocation, i.e., the dislocation splitting distance, rsplit, depends not only on the stacking-fault energy but also on the resolved nucleation stress. Our simulations for columnar grain microstructures with a grain diameter, d, of up to 70 nm reveal that the magnitude of rsplit relative to d represents a critical length scale controlling the low-temperature mechanical behavior of nanocrystalline materials. For rsplit>d, the first partials nucleated from the bou…
Spatial correlations of mobility and immobility in a glass-forming Lennard-Jones liquid
1998
Using extensive molecular dynamics simulations of an equilibrium, glass-forming Lennard-Jones mixture, we characterize in detail the local atomic motions. We show that spatial correlations exist among particles undergoing extremely large (``mobile'') or extremely small (``immobile'') displacements over a suitably chosen time interval. The immobile particles form the cores of relatively compact clusters, while the mobile particles move cooperatively and form quasi-one-dimensional, stringlike clusters. The strength and length scale of the correlations between mobile particles are found to grow strongly with decreasing temperature, and the mean cluster size appears to diverge near the mode-cou…
Characterization of the nucleation process of lysozyme at physiological pH: Primary but not sole process
2013
We report on a kinetic study of the heat-induced aggregation process of lysozyme at physiological pH. The time evolution of the aggregation extent and the conformational changes of the protein were followed by dynamic light scattering (DLS) and FTIR spectroscopy, respectively, whereas the morphology of the aggregates was observed by Atomic Force Microscopy (AFM). The conformational changes of the secondary and tertiary structures were simultaneous and distinct in time with respect to the formation of aggregates. Oligomer formation occurred through at least two different aggregation processes: a nucleation process and a homogeneous non-nucleative diffusion-controlled process. FTIR measuremen…
Thermal nucleation of cavities in liquid helium at negative pressures
1993
We have investigated the nucleation rate at which cavities are formed in $^{4}\mathrm{He}$ and $^{3}\mathrm{He}$ at negative pressures due to thermal fluctuations. To this end, we have used a density functional that reproduces the He liquid-gas interface along the coexistence line. The inclusion of thermal effects in the calculation of the barrier against nucleation results in a sizable decrease of the absolute value of the tensile strength above 1.5 K.
Quantitative analysis of crystal/grain sizes and their distributions in 2D and 3D
2011
Abstract We review methods to estimate the average crystal (grain) size and the crystal (grain) size distribution in solid rocks. Average grain sizes often provide the base for stress estimates or rheological calculations requiring the quantification of grain sizes in a rock’s microstructure. The primary data for grain size data are either 1D (i.e. line intercept methods), 2D (area analysis) or 3D (e.g., computed tomography, serial sectioning). These data have been used for different data treatments over the years, whereas several studies assume a certain probability function (e.g., logarithm, square root) to calculate statistical parameters as the mean, median, mode or the skewness of a cr…
Kinetics of Insulin Aggregation: Disentanglement of Amyloid Fibrillation from Large-Size Cluster Formation
2006
Kinetics of human insulin aggregation has been studied at pH 1.6 and 60 degrees C, when amyloid fibrils are formed. We developed a novel approach based on the analysis of scattered light intensity distribution, which allows distinguishing between small and large size aggregates. By this method, we observed an exponential growth of fibrillar aggregates implying a heterogeneous aggregation mechanism. Also, the apparent lag time observed, correlated with the major increase of thioflavin T fluorescence, has been assigned to the onset of large size cluster formation.
Giant magnetic anisotropy energy and coercivity in Fe island and atomic wire on W(110)
2012
We have directly investigated the giant magnetic anisotropy energy and coercivity of monolayer (ML) Fe islands and stripes on flat and stepped W(110) surfaces using x-ray magnetic circular dichroism. Both for islands and stripes, the magnetic anisotropy energy is $\ensuremath{\sim}$1.0 meV/atom, independent of the coverage below 0.5 ML. On the contrary, the coercive field of the islands rapidly drops from 4.3 T at 0.25 ML to 1.9 T at 0.50 ML, while that of the stripes moderately degrades from 3.5 T at 0.15 ML ($\ensuremath{\sim}$3 atom rows) to 3.0 T at 0.50 ML. We explain the contrastive behavior for the islands and stripes by different nucleation and remagnetization processes. Considering…