Hydrogen-bond mediated and concentrate-dependent NaHCO_(3) crystal morphology in NaHCO3–Na2CO3 aqueous solution: Experiments and computer simulations

Adding Na_(2)CO_(3) to the NaHCO_(3) cooling crystallizer, using the common ion effect to promote crystallization and improve product morphology, is a new process recently proposed in the literature. However, the mechanism of the impact of Na_(2)CO_(3)on the crystal morphology is still indeterminate. In this work, the crystallization of NaHCO_(3)in water and Na_(2)CO_(3)–NaHCO_(3) aqueous solution was investigated by experiments and molecular dynamics simulations(MD). The crystallization results demonstrate that the morphology of NaHCO_(3) crystal changed gradually from needle-like to flake structure with the addition of Na_(2)CO_(3). The simulation results indicate that the layer docking model and the modified attachment energy formula without considering the roughness of crystal surface can obtain the crystal morphology in agreement with the experimental results, but the lower molecules of the crystal layer have to be fixed during MD. Thermodynamic calculation of the NaHCO_(3) crystallization process verifies that the common ion effect from Na^(+)and the ionization equilibrium transformation from CO_(3)^(2-) jointly promote the precipitation of NaHCO_(3) crystal. The radial distribution function analysis indicates that the oxygen atoms of Na_(2)CO_(3) formed strong hydrogen bonds with the hydrogen atoms of the(0 1 1) face, which weakened the hydration of water molecules at the crystal surface, resulting in a significant change in the attachment energy of this crystal surface. In addition, Na+and CO_(3)^(2-) are more likely to accumulate on the(011) face,resulting in the fastest growth rate on this crystal surface, which eventually leads to a change in crystal morphology from needle-like to flake-like.

Crystals of suspended marine barite in the eastern equatorial Pacific:processes of dissolution and effects on crystal morphology

Suspended particulate substances were sampled in the eastem equatorial Pacific in water column from surface to near bottom in five stations in 2005, from which 868 barite crystals were recovered. The barite crystals were examined under scanning electron microscopy. About 61% of the total barites crystals contained detectable Sr by energy dispersive X-ray spectrometry. Barite crystals could be classified into four groups based on their morphology： 1） bladed; 2） ovoid or rounded; 3） arrow-like; and 4） irregularly shaped. The arrow-like barite crystals in natural environment has never been reported before. In addition, about a half of the studied crystals showed features of dissolution as cavities or holes inside of the crystals or around their edges. We found that differential dissolution of barite crystals is consequence of heterogeneous Sr distribution in barite crystals. Our results would help in understanding the biogeochemical processes of marine barite formation and preservation in seawater and marine sediments.

Effect of solvent on the crystal morphology of royal demolition explosive

Important crystal faces that dominate the crystal morphology of royal demolition explosive （RDX） in vacuum were analyzed with the attachment energy （AE） method. Molecular dynamics （MD） simulations were used to calculate the interaction energies between these crystal faces and different solvent molecules for an attachment energy correction. Growth habits in the presence of different solvents were generated. The results showed that some crystal faces in solutions became morphologically more important than that in vacuum while others became less important. Thus, crystal shape and surface property changed a lot with the variation of crystal faces. The results from calcula- tion were in agreement with those from the re-crystallization experiment, which indicated that cyclohexanone （CH） was a promising solvent to modify the crystal morphology of RDX for obtaining products with regular shape and high purity, while butyrolactone （BL） played a great role in improving the surface electrostatic property of RDX.

Regulation mechanism of catalyst structure on diamond crystal morphology under HPHT process

To elucidate the regulation mechanism of catalyst geometry structure to diamond growth,we establish three catalyst modes with different structures.The simulation results show that with the decrease of the protruding height of the catalyst,the low-temperature region gradually moves toward the center of the catalyst,which causes the distribution characteristics of the temperature and convection field in the catalyst to change.The temperature difference in vertical direction of the catalyst decreases gradually and increases in the horizontal direction,while the catalyst convection velocity has the same variation regularity in the corresponding directions.The variation of temperature difference and convection velocity lead the crystal growth rate in different crystal orientations to change,which directly affects the crystal morphology of the synthetic diamond.The simulation results are consistent with the experimental results,which shows the correctness of the theoretical rational analysis.This work is expected to be able to facilitate the understanding of catalyst structure regulation mechanism on diamond morphology and the providing of an important theoretical basis for the controllable growth of special crystal shape diamond under HPHT process.

Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate

The crystal morphology of zinc lactate trihydrate in the absence or presence of impurities(viz.succinic acid,L-malic acid and D-malic acid)is investigated by molecular simulation based on surface docking model and COMPASS force field.Combing simulation results with our previous experimental results,it is found that the solvent mainly has an inhibition effect on the(0 0 2)surface,and succinic acid impurity will inhibit the growth of(0 0 2)and(0 1 1)surfaces while two enantiomers of malic acid impurity will inhibit the(0 0 2)and(1 0 0)surfaces,which are in good agreement with the experimental results.

Morphology prediction of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model

In order to theoretically study the growth morphology of dihydroxylammonium 5,5’-bistetrazole-1,1’-dio late(TKX-50)crystal in different solvent systems,crystal–solvent models were established,and then molecular dynamics(MD)methods were adopted as a means to simulate particle motion.Modified attachment energy(MAE)model was employed to calculate the growth morphology of TKX-50.The simulation results demonstrate that COMPASS force field and RESP charge are suitable for molecular dynamics simulation of TKX-50.The morphologically dominant growth surfaces of TKX-50 in vacuum are(020),(011),(11–1),(100)and(120),respectively.In water(H_(2)O)and N,N-dimethylformamide(DMF)solvents,the(11–1)face is the largest in the habit face,the growth rate of(020)face becomes faster.With the increase of temperature,the aspect ratios of TKX-50 crystal in DMF solvent increase,and the areas of the(120)faces decrease.In ethylene glycol/H_(2)O mixed solvent system with volume ratio of 1/1,aspect ratio of TKX-50 is relatively small.In formic acid/H_(2)O mixed solvents with different volume ratios(1/4,1/3,1/2,1/1 and 2/1),aspect ratio of TKX-50 is relatively small when volume ratio is 1/2.

MORPHOLOGY OF(Mn,Fe)S SINGLE CRYSTAL GROWTH IN CAST STEEL

The step pattern of single crystal growth and the morphology at equilibrium state of(Mn, Fe)S on the wall of micro-voids in ZG25 cast steel have been observed using scanning electron microscope.The face-centred cubic(Mn,Fe)S single crystal at equilibrium state is shown to be tetrakaidecahedron consisted of eight{111}planes and six{100}planes,and is a typical example of the O_h—m3m cubic crystal system.

Outline of Classical and Current Approaches to the Research of Morphology of Selected Mineral Crystals in China (CD-ROM)

The research on morphology of mineral crystals in China includes classical goniometry of 100 minerals such as hsianghualite, orthobrannerite, jamesonite and bertrandite and surface microtopography of 20 minerals such as wolframite and diamond, among which 5 new minerals and 34 uranium minerals were discovered and measured by Chinese mineralogists. These have enriched mineralogy and crystal morphology and strengthened the study of information of morphological genesis.

Theoretical study on the morphology of cobalt nanoparticles modulated by alkali metal promoters

Cobalt nanoparticles(NPs)catalysts are extensively used in heterogeneous catalytic reactions,and the addition of alkali metal promoters is a common method to modulate the catalytic performance because the catalyst's surface structures and morphologies are sensitive to the addition of promoters.However,the underlying modulation trend remains unclear.Herein,the adsorption of alkali metal promoters(Na and K)on the surfaces of face-centered-cubic(FCC)and hexagonal-closest packed(HCP)polymorphous cobalt was systematically investigated using density functional theory.Furthermore,the effect of alkali promoters on surface energies and nanoparticle morphologies was revealed on the basis of Wulff theory.For FCC-Co,the exposed area of the(111)facet in the nanoparticle increases with the adsorption coverage of alkali metal oxide.Meanwhile,the(311),(110),and(100)facets would disappear under the higher adsorption coverage of alkali metals.For HCPCo,the Wulff morphology is dominated by the(0001)and(1011)facets and is independent of the alkali metal adsorption coverage.This work provides insights into morphology modulation by alkali metal promoters for the rational design and synthesis of cobalt-based nanomaterials with desired facets and morphologies.

Morphological Change of Cocrystal Bis(8-Quinolinolato) Copper(II): 7,7,8,8-Tetracyanoquinodimethane Polymorphism

We studied cocrystal of bis(8-quinolinolato) copper(II) (CuQ2) and 7,7,8,8-tetracyanoquinodimethane (TCNQ), which change dramatically crystal shape in a moment by adding press on crystal face. Single crystal was prepared by dissolving CuQ2 and TCNQ in chloroform by evaporation of the solution at ambient conditions. We investigated about crystal structure and morphological change properties. We proclaim that this phenomenon is solid phase transition to Form I from Form II, it is caused by pressure on the crystal face (001) of Form II and the crystal expansion direction is the side face (100). We take note of the common structure between polymorph and explain that this transition occurs by the structure like dominoes falling. We obtained a correlation between molecular level structure change and macroscopic shape changes.

Stress and morphology of a nonpolar a-plane GaN layer on r-plane sapphire substrate

The anisotropic strain of a nonpolar （1120） a-plane GaN epilayer on an r-plane （1102） sapphire substrate, grown by low-pressure metal-organic vapour deposition is investigated by Raman spectroscopy. The room-temperature Raman scattering spectra of nonpolar a-plane GaN are measured in surface and edge backscattering geometries. The lattice is contracted in both the c- and the m-axis directions, and the stress in the m-axis direction is larger than that in the c-axis direction. On the surface of this sample, a number of cracks appear only along the m-axis, which is confirmed by the scanning electron micrograph. Atomic force microscopy images reveal a significant decrease in the root-mean-square roughness and the density of submicron pits after the stress relief.

Synthesis and characterization of nanocrystalline NaTaO_3

Tantalum pentoxide reacts actively with concentrated NaOH solution under hydrothermal conditions at 180 ℃. In the reaction between NaOH solution and Ta2O5, the structure and composition of the tantalates depend on the reaction time, and the structure evolution results in a remarkable change in light absorption. Powder X-ray diffraction (XRD), scanning electron microscopy (SEM), and ultraviolet-visible (UV-Vis) diffused reflection spectrum were used to characterize various properties of the obtained solid products. At 180 ℃, the reaction proceeds rapidly. With the increase of time, the reflection peaks of unreacted Ta2O5 in the XRD patterns becomes weaker and weaker. Pure NaTaO3 is obtained after 60 min, which is well crystallized with a uniform cubic morphology.

Influence of vacuum degree on growth of Bi_2Te_3 single crystal

Bi2Te3single crystals were prepared by the solid-state reaction method. The effect of the vacuum on the growth of Bi2Te3 single crystals was studied with varying the oxygen content by controlling the air pressure in the silica tube. High quality Bi2Te3 single crystals have been obtained and there is no influence on the growth by an extremely small amount of oxygen in a high vacuum at 1.0 × 10^-3Pa. As the air pressure is increased at 1.0 × 10^-2Pa, oxygen only mainly impacts on the growth of the surface for the prepared samples. Micron-sized rod-like structure and flower-like clusters are observed on the surface. For the samples prepared at 1.0 × 10^-1Pa, x-ray diffraction data show that the yellow part on the surface is Bi2TeO5, while the Bi2Te3 single crystal is still the major phase as the inside part. More interestingly, various crystal morphologies are observed by scanning electron microscope for Bi2Te3 near the boundary between Bi2Te3 and Bi2TeO5.Possible growth mechanisms for Bi2Te3 with different morphologies are discussed in detail.

Crystallographic Characterization and Themal Decomposition Behavior of High-Purity Microcrystalline Magnesite

The intergranular cracking face is smooth and Iransgranular cracking fracture shows trace of cleavage. It is hard to .tirol characteristic rhombus in the dense small crystals. As measured by SEM, the particle size of microcrystalline magnesite originating in Sichuan - Tibet is uniform, most grains range in 2 -4 μm. Three-dimensional （ 3D ） crystal morphology assumes cubic or column.

Evolution of zinc morphology during continuous electrodeposition

The morphology evolution of zinc continuous electrodeposits with nano-sized crystals on the ferrite substrate has been studied by in-situ scanning tunnel spectroscopy (STM). It is found that the morphology of zinc electrodeposits varies from initial granules with a size of about 30nm to layered platelets with increasing deposition time. Meanwhile, the crystal structure of the zinc electrodeposits is identified to be hexagonal η-phase by X-ray diffraction. The orientation relationship between zinc crystals and the substrate surface can be interpreted in terms of the misfit and the atomic correspondence of the interphase boundary between the η-phase deposits and α-Fe substrate.

Effect of Temperature on Anisotropic Crystal Growth of Boehmite under Hydrothermal Condition

Temperature effect （200-400 ℃） on the anisotropic crystal growth of boehmite under hydrothermal conditions with and without octanoic acid was investigated. The crystallinity and the size of particles increased with increasing the treatment temperature. The crystal growth was facilitated greatly above the critical temperature of water. Although several possible factors could affect the crystal growth behavior, the experimental results were discussed in terms of water properties, such as dielectric constant and viscosity The crystallization was enhanced when the viscosity and dielectric constant of water were low. The viscosity reduction at higher temperature may enhance diffusion and crystallization, in particular, without octanoic acid. The enhancement of crystallization at lower dielectric constant implies that the formation of particles, which are less polar than precursor ions, favorably proceeds in such media. The crystal growth along c-axis showed less temperature dependence around the critical temperature in the experiments with octanoic acid, which suggests that the modification reaction on the （001） surface was also facilitated because the modification reaction forms less polar products. This is probably the reason why the aspect ratio （a/c） was considerably higher for the products obtained with the treatments above the critical temperature.

A Study of Ca-Mg Silicate Crystalline Glazes——An Analysis on Forms of Crystals

In the study on Ca-Mg silicate crystalline glazes, we found some disequilibrated crystallization phenomena, such as non-crystallographic small angle forking and spheroidal growth, parasitism and wedging-form of crystals, dendritic growth, secondary nucleation, etc. Those phenomena possibly resulted from two factors: (1) partial temperature gradient, which is caused by heat asymmetry in the electrical resistance furnace, when crystals crystalize from silicate melt; (2) constitutional supercooling near the surface of crystals. The disparity of disequilibrated crystallization phenomena in different main crystalline phases causes various morphological features of the crystal aggregates. At the same time, disequilibrated crystallization causes great stress retained in the crystals, which results in cracks in glazes when the temperature drops. According to the results, the authors analyzed those phenomena and displayed correlative figures and data.

Morphologies and Structures of Perovskite Thin Film on Zn-face and O-face of ZnO Single Crystal

ZnO single crystal was used as the substrate to study the effect of ZnO crystal plane polarity on the morphology and structure of CH_3NH_3PbI_3（MAPbI_3） perovskite film and carrier transport properties,which is meaningful for improving ZnO-based perovskite solar cell. It is found that perovskite thin film has small grain size（about 190 nm） and high coverage rate on the O-face of ZnO single crystal,and the dominant exposed crystal plane of perovskite film is（110） plane. While the MAPbI_3 thin film has large grain size（about 1.03 μm） and low coverage rate on the Zn-face,and the（022） plane is dominantly exposed for the perovskite film. The injection of photogenerated electrons from MAPbI_3 film into the O-face of ZnO single crystal is faster and more effective than that to Zn-face. It is supposed that O-face is more suitable for ZnO single crystal based perovskite cell fabrication than Zn-face.

Preparation of Ultrafine TATB and the Technology for Crystal Morphology Control

The ultrafine 1,3,5-triamino-2,4,6-trinitrobenzene （TATB） has been prepared by using solvent and non-solvent method, and the influencing factors in close relationship with the grain size and crystal morphology control such as categories and dosage of surfactants, volume ratio of solvent to non-solvent have also been considered in this paper. It showed that these factors had remarkable effect on the crystal morphology, particle size and agglomeration during the crystallization process. By using 0.095% （mass percentage） ionic surfactant （S） as the additive and using spray-drops feeding device as the dropping equipment, 1.06 g TATB raw materials have been refined into free-running ellipsoid and spherical TATB grains with the grain size from 30 to 50 nm. By using 0.014% （mass percentage） non-ionic surfactant （P） as the additive, spherical TATB grains with the particle diameter of 50 nm and with narrow particle-size distribution have also been obtained. It was shown by the characterizations that the ultrafine particle of TATB had better heat resisting evenness and its 5 seconds ignition point is advanced by 7.5 K.

Synthesis and Analysis of Tm^(3+) Doped YF_3 Upconversion Luminescent Nano-materials

Upconversion （UC） phosphor Tm3＋ doped YF3 nano-erystals were prepared by hydrothermal method under different conditions and characterized by Field Transmission electron microscopy （TEM）, Scanning electron microscopy （SEM） and X-ray diffraction （XRD）. Their UC luminescence properties were studied by fluorescence spectrophotometer with 980 nm diode laser excitation, and impact of different grain sizes and morphology on the UC luminescence intensity was discussed. The fluorescence decay lifetime was calculated by Multi-exponential function fitting method. Results show that UC emission intensity was enhanced with the reduction of grain size, and the decay lifetime is 0.60 us.