Structural properties of complex (dusty) plasma upon crystallization and melting

A change in the local order of a bounded complex (dusty) plasma in the process of its crystallization and melting has been examined by molecular dynamics simulations. The dynamics of microparticles is considered in the framework of a Langevin thermostat, the pair interaction between charged particles is described by a screened Coulomb potential (Yukawa potential) with the hard wall potential as a confinement. It has been shown that the beginning of the crystallization of such a system is accompanied by the formation of clusters with the hexagonal close packed (hcp) structure; a noticeable number of these clusters are then transformed to the face centered cubic (fcc) phase. A plasma crystal formed after crystallization consists of the metastable hcp phase, fcc clusters, and a small number of clusters with a body centered cubic (bcc) crystal lattice. Beginning with a certain threshold value of the thermostat temperature, the number of fcc/bcc clusters decreases sharply with increasing temperature, which is an important signature of the beginning of the melting of the plasma crystal.     

Nucleation of bcc iron in ultrathin fcc films

Needle-shaped bcc nucleation centers in fcc films of Fe on Cu(100) are observed by scanning tunneling microscopy. They form virtually without mass transfer and nearly under conservation of volume, which causes a large strain within the nascent bcc grain. The corresponding strain energy almost equals the gain in structural energy, rendering the bcc nucleation very sensitive to any effect influencing this subtle balance. We suggest that modifying the film by straining, alloying, or surface adsorption may inhibit the bcc nucleation and lead to thick metastable fcc films.     

Direct determination of metastable phase diagram by synchrotron radiation experiments on undercooled metallic melts

The phase selection process during the crystallization of undercooled metallic melts is studied in situ by combining the electromagnetic levitation technique with energy dispersive x-ray diffraction of synchrotron radiation. The crystallization of metastable bcc phase in binary Ni-V alloys was identified. A metastable phase diagram of Ni-V alloy is constructed, which shows the primarily solidifying phase as a function of composition and undercooling. The analysis within nucleation theory emphasizes the important role of metal oxide as a heterogeneous nucleation site controlling the phase selection.     

Structural evolution in the crystallization of rapid cooling silver melt

The structural evolution in a rapid cooling process of silver melt has been investigated at different scales by adopting several analysis methods. The results testify Ostwald’s rule of stages and Frank conjecture upon icosahedron with many specific details. In particular, the cluster-scale analysis by a recent developed method called LSCA (the Largest Standard Cluster Analysis) clarified the complex structural evolution occurred in crystallization: different kinds of local clusters (such as ico-like (ico is the abbreviation of icosahedron), ico-bcc like (bcc, body-centred cubic), bcc, bcc-like structures) in turn have their maximal numbers as temperature decreases. And in a rather wide temperature range the icosahedral short-range order (ISRO) demonstrates a saturated stage (where the amount of ico-like structures keeps stable) that breeds metastable bcc clusters. As the precursor of crystallization, after reaching the maximal number bcc clusters finally decrease, resulting in the final solid being a mixture mainly composed of fcc/hcp (face-centred cubic and hexagonal-closed packed) clusters and to a less degree, bcc clusters. This detailed geometric picture for crystallization of liquid metal is believed to be useful to improve the fundamental understanding of liquid–solid phase transition.     

Quenching of exchange splitting in face centred cubic Fe observed by angle resolved photoemission

The energy bands along the (001)-direction of face centered cubic iron have been determined by means of angle resolved photoemission utilising synchrotron radiation. Bulk Fe is bcc at room temperature: the metastable fcc-phase has been obtained by thin film epitaxy on a Cu(001)-surface. In contrast to bcc Fe the bands of fcc Fe show no exchange splitting (to within the limits of our experimental resolution of 0.3 eV), indicating a loss of ferromagnetic order in the fcc phase at room temperature. An as yet unidentified feature is reported which is not consistent with the one-electron band theory.     

Long-lived metastable bcc phase during ordering of micelles

We report a metastable bcc phase that intervenes between a disordered micellar suspension and an fcc crystal in a block copolymer solution. Upon heating, the metastable bcc phase nucleates first, and then transforms over the course of hours to the stable fcc phase. At still higher temperatures, the fcc phase transforms to an equilibrium bcc phase. These results constitute an interesting experimental manifestation of Ostwald's step rule, and also support recent theory and simulation results whereby bcc nucleates more readily from a melt of spheres.     

退火诱导亚稳态Fe80Cu20合金固溶体的结构相变

利用扩展x射线吸收精细结构和x射线衍射研究了机械合金化制备的体心立方(bcc)的亚稳态Fe₈₀Cu₂₀合金固溶体的结构随退火温度的变化特点.结果表明，在300—873 K温度范围内，随着退火温度的升高，bcc结构物相的晶格常数近于线性降低，这主要是由于Cu原子从bcc结构Fe₈₀Cu₂₀合金固溶体中逐渐偏析出来，生成面心立方(fcc)结构的Cu物相所致.经603K退火后，Cu原子的平均键长R_Cu—Cu增加了0.003 nm左右，大约有50%的Cu原子从bcc结构的Fe₈₀Cu₂₀合金固溶体中偏析出来.在773 K退火后，bcc结构Fe_８０Cu₂₀合金固溶体近于完全相分离，生成了bcc结构的α-Fe与fcc结构的Cu物相. 关键词： 扩展x射线吸收精细结构 x射线衍射 ８０Cu₂₀合金')" href="#">Fe_８０Cu₂₀合金 机械合金化     

Epitaxial crystal growth of charged colloids

A pattern of repulsive, charged lines is shown to direct three-dimensional (3D) crystallization in a system of long-range repulsive, density-matched colloids. At volume fractions where the bulk phase behavior leads to bcc crystallization, the 1D template was found to induce formation of a metastable fcc crystal. The bcc crystals were oriented with the (100) or the (110) plane, with twofold twinning, parallel to the template. The template further induced prefreezing of the (100) plane. At a large mismatch between template and interparticle spacing, 1D strings form in the surface layer of a 3D crystal.     

Electronic structure of platinum at ultrahigh pressure

Abstract

Platinum is studied, theoretically, under very high compression. The calculated equation of state is found to agree well with the recent experimental data. At V/V₀ = 0.4, where V₀ is the experimental equilibrium volume, we find a transition from the face centered cubic structure (fcc), found at ambient pressure, to the body centered cubic structure (bcc). The calculated transition pressure is 26 Mbar. The stabilization of the bcc structure is explained by the eigen value sum.     

Nucleation and crystal growth in sheared granular sphere packings

We investigate the nucleation of ordered phases, their symmetries, and distributions in dense frictional hard sphere packings as a function of particle volume fraction ?, by imposing cyclic shear and constant applied pressure conditions. We show, with internal imaging, that the nucleating crystallites in the bulk consist of 10-60 spheres with hexagonal close packed (hcp) order and nonspherical shape, that are oriented preferentially along the shear axis. Above ?=0.62±0.005, crystallites with face centered cubic (fcc) order are observed with increasing probability, and ordered domains grow rapidly. A polycrystalline phase with domains of fcc and hcp order is observed after hundreds of thousands of shear cycles.     

Assembly of body-centered cubic crystals in hard spheres

We investigate the crystallization of monodisperse hard spheres confined by two square patterned substrates (possessing the basic character of the body-centered cubic (bcc) crystal structure) at varying substrate separations via molecular dynamics simulation. Through slowly increasing the density of the system, we find that crystallization under the influence of square patterned substrates can set in at lower densities compared with the homogeneous crystallization. As the substrate separation decreases, the density, where crystallization occurs (i.e., pressure drops), becomes small. Moreover, two distinct regimes are identified in the plane of bcc particle fraction and density for the separation range investigated. For large substrate separations, the bcc particle fraction displays a local maximum as the density is increased, and the resulting formed crystals have a polycrystalline structure. However, and more importantly, another situation emerges for small substrate separations: the capillary effects (stemming from the presence of two substrates) overwhelm the bulk driving forces (stemming from the spontaneous thermal fluctuations in the bulk) during the densification, eventually resulting in the formation of a defect-free bcc crystal (unstable with respect to the bulk hard-sphere crystals) by using two square patterned substrates.     

Crystal structure and interaction dependence of the crystal-melt interfacial free energy

We examine via molecular simulation the dependence of the crystal-melt interfacial free energy gamma on molecular interaction and crystal structure (fcc vs bcc) for systems interacting with inverse-power repulsive potentials, u(r)=epsilon(sigma/r)(n), 6< or =n< or =100. Both the magnitude and anisotropy of gamma are found to increase as the range of the potential increases. Also we find that gamma(bcc)相似文献   

Formation of bcc-Ni thin film on GaAs(100) substrate and phase transformation from bcc to fcc

Ni thin films are prepared on GaAs(100) single-crystal substrates at room temperature by using an ultra-high vacuum radio-frequency magnetron sputtering system. The growth behavior and the crystallographic properties are studied by in-situ refection highenergy electron diffraction and pole-figure X-ray diffraction. In an early stage of film growth, a metastable bcc Ni(100) single-crystal film is formed on GaAs(100) substrate, where the bcc structure is stabilized through hetero-epitaxial growth. With increasing the film thickness, fcc crystals coexist with the bcc(100) crystal. High-resolution cross-sectional transmission electron microscopy shows that the film consists of a mixture of bcc and fcc crystals and that a large number of planar faults exist parallel to the fcc(111) close-packed plane. The results indicate that the bcc structure starts to transform into fcc structure through atomic displacement parallel to the bcc{110} close-packed planes.     

Ultrasound-assisted intensified crystallization of L-glutamic acid: Crystal nucleation and polymorph transformation

In this paper, the crystallization of L-glutamic acid with application of ultrasound was explored in detail, including the process of nucleation, polymorphic control and polymorphic transformation. The induction time and metastable zone widths (MSZWs) were measured with and without ultrasound during the nucleation process. The induction time and MSZWs were decreased by ultrasound and the induction time was further decreased by higher ultrasonic power. The calculated nucleation parameters (such as interfacial energy, critical nucleus size and critical Gibbs energy) showed an obvious decrease in the presence of ultrasound, indicating that the nucleation was enhanced with application of ultrasound. By adjusting the ultrasonic power in the quench cooling process, the difference in nucleation temperatures would determine the distribution of polymorphs. In further, the polymorphic transformation was investigated quantitatively, and to the best of our knowledge, it was the first time to study the transformation kinetics with ultrasound using Avrami-Erofeev model. In the transformation process, the crystallization mechanism of the stable form was modified by ultrasound. The ultrasound eliminated the nucleation element in the rate-limiting step and facilitated the crystal growth of stable form. Thus, the ultrasound has a profound influence on L-glutamic acid crystallization.     

Microstructural evolution and martensitic transformation mechanisms during solidification processes of liquid metal Pb

The microstructural evolution and the martensitic transformation (bcc–hcp and bcc–fcc) mechanisms during the solidification process of liquid metal Pb were studied by molecular dynamics simulation. Results indicate that, with the decrease of temperature, the system undergoes two phase transitions: from the liquid state into a metastable bcc phase first and then from the bcc phase into a coexisting crystal structure of hcp and fcc phases. Moreover, the complicated martensitic transformation processes are clearly observed by cluster type index method (CTIM) and the tracing method. The two transformation mechanisms are very analogous at the atomic level; the essential difference between them is that, in the bcc–hcp transformation, two adjacent layers shift in opposite directions, whereas in the bcc–fcc transformation, the top layer and bottom layer shift in opposite directions relative to the middle layer. The specific mechanisms for the bcc–hcp and bcc–fcc transformations are confirmed to correspond to the revised Burgers mechanism and Bain mechanism, respectively.     

Thermal stability of high concentration Fe-Ag and Fe-Cu alloys produced by vapor quenching

Mössbauer effect measurements were carried out for sputtered fcc Fe-Ag and Fe-Cu alloys annealed at various temperatures. At temperatures higher than 300 °C, the metastable fcc phases decompose by removing saturated Fe atoms. During the phase separation processes, the ejected Fe atoms form clusters, which initially have a fcc structure and transform to bcc particles as their sizes grow beyond a critical value.     

Molybdenum at high pressure and temperature: melting from another solid phase

The Gibbs free energies of bcc and fcc Mo are calculated from first principles in the quasiharmonic approximation in the pressure range from 350 to 850 GPa at room temperatures up to 7500 K. It is found that Mo, stable in the bcc phase at low temperatures, has lower free energy in the fcc structure than in the bcc phase at elevated temperatures. Our density-functional-theory-based molecular dynamics simulations demonstrate that fcc melts at higher than bcc temperatures above 1.5 Mbar. Our calculated melting temperatures and bcc-fcc boundary are consistent with the Mo Hugoniot sound speed measurements. We find that melting occurs at temperatures significantly above the bcc-fcc boundary. This suggests an explanation of the recent diamond anvil cell experiments, which find a phase boundary in the vicinity of our extrapolated bcc-fcc boundary.     

The effects of next-to-nearest-neighbour hopping on Bose-Einstein condensation in cubic lattices

In this paper, we present results of our calculations on the effects of next-to-nearest-neighbour boson hopping (t′) energy on Bose-Einstein condensation in cubic lattices. We consider both non-interacting and repulsively interacting bosons moving in the lowest Bloch band. The interacting bosons are studied using Bogoliubov method. We find that the Bose condensation temperature is enhanced by increasing t′ for bosons in a simple cubic (sc) lattice and decreases for bosons in body-centred cubic (bcc) and face-centred cubic (fcc) lattices. We also find that interaction-induced depletion of the condensate is reduced for bosons in an sc lattice while it is enhanced for bosons in bcc and fcc lattices.     

Intermolecular overlap geometry gives two classes of fulleride superconductor: electronic structure of 38 K Tc Cs3C60

Superconductivity emerges for the A15 polymorph of the fulleride Cs3C60 upon compression to a pressure of approximately 4 kbar. Using density functional theory we study the bonding in the A15 phase as a function of unit cell volume comparing it to that in the fcc polymorph. We find that, despite its smaller packing density, the bcc-derived A15 phase has both a substantially wider bandwidth for the partially occupied t1u band and a higher density of states at the Fermi level. This result can be traced to the striking differences in the nature of the interanion Tc--the two sphere packings (body centered versus face centered) observed experimentally produce two electronically distinct classes of fulleride superconductors.