Close-packed Systems Research Articles

Asymmetric Extrusion Technology of Mg Alloy: A Review.

Magnesium (Mg) alloy is a widely used lightweight metal structural material due to its high specific strength and stiffness, excellent damping performance, and recyclability. Wrought Mg alloys are particularly favored in fields such as aerospace, transportation, and biomedical stents. However, most wrought Mg alloys with a hexagonal close-packed (HCP) crystal structure lack sufficient independent slip systems to meet the von Mises criterion for uniform plastic deformation at room temperature. This can result in the formation of a strong basal texture during plastic deformation and poor room temperature plastic formability. Enhancing the room temperature forming performance is therefore a crucial challenge that needs to be addressed in order to expand the application of Mg alloy sheets. Our research group has comprehensively summarized significant work and the latest research progress in improving the room temperature forming of Mg alloy sheets via extrusion technology in recent years. Specifically, we have developed a new type of asymmetric extrusion technology that combines material structure evolution, mechanical properties, and forming behavior analysis. We have elucidated the extrusion process characteristics, texture control mechanism, and forming properties of Mg alloy sheets through plastic deformation mechanisms, mold design, and finite element numerical simulation. The findings of our study present an innovative extrusion technology for the fabrication of highly formable Mg alloy sheets, which can be utilized in various applications.

Investigation of the Pd(1−x)Zn x alloy phase diagram using ab initio modelling approaches

The identification of the stable phases in alloy materials is challenging because composition affects the structural stability of different intermediate phases. Computational simulation, via multiscale modelling approaches, can significantly accelerate the exploration of phase space and help to identify stable phases. Here, we apply such new approaches to understand the complex phase diagram of binary alloys of PdZn, with the relative stability of structural polymorphs considered through application of density functional theory coupled with cluster expansion (CE). The experimental phase diagram has several competing crystal structures, and we focus on three different closed-packed phases that are commonly observed for PdZn, namely the face-centred cubic (FCC), body-centred tetragonal (BCT) and hexagonal close packed (HCP), to identify their respective stability ranges. Our multiscale approach confirms a narrow range of stability for the BCT mixed alloy, within the Zn concentration range from 43.75% to 50%, which aligns with experimental observations. We subsequently use CE to show that the phases are competitive across all concentrations, but with the FCC alloy phase favoured for Zn concentrations below 43.75%, and that the HCP structure favoured for Zn-rich concentrations. Our methodology and results provide a platform for future investigations of PdZn and other close-packed alloy systems with multiscale modelling techniques.

Phase behavior and percolation in an equilibrium system of symmetrically interacting Janus disks on the triangular lattice

A Janus particle has two distinct areas on its surface. Denoting the two areas as P (patch) and N (nonpatch), when two particles come close to each other, the strength of the PP interaction is usually different from that of the NN interaction. Recently the interplay between a rotational-symmetry-breaking continuous phase transition and percolation has been explored for an equilibrium system of asymmetrically interacting (i.e., attractive PP interaction, zero NN and PN interactions) Janus disks on the triangular lattice. By Monte Carlo simulation and finite-size scaling analysis, in this work we study an equilibrium system of symmetrically interacting (i.e., attractive PP and NN interactions with the same strength, zero PN interaction) Janus disks on the same lattice. By definition, the phase diagram in the T–θ plane is symmetric for systems with patch sizes θ below and above 90°. We determine the phase diagram and compare it with that of the asymmetric system. Similar to the latter system, for 60° < θ < 90°, a rotational-symmetry-breaking continuous phase transition and an anisotropic percolation transition are found in the symmetric system, though the transition points in the two systems are quite different. Phase crossover curves are found to be different, e.g., a continuous varying crossover line extends between θ = 0° and 90° for the symmetric model; and in the range 0° < θ ≤ 30°, along the crossover lines of the two models, the trends of 1/T vs. θ are opposite in the two systems. We understand the latter by analytically solving the models with two particles in 0° < θ ≤ 30°. These results are helpful for understanding close-packed systems of Janus disks with more complex interactions.

Two-Dimensional Yukawa System: The Behavior of Defects near the Melting Region

The behavior of defects and defect clusters near the melting region of a two-dimensional Yukawa system is considered in a wide range of the screening parameter κ. The concentration of defects, their size distribution, and some other characteristics are found to be quasi-universal and independent of the κ value. Simple indicators of melting are proposed for close-packed two-dimensional systems.

Nonmonotonic heat dissipation phenomenon in close-packed hotspot systems.

Transient heat dissipation in close-packed quasi-two-dimensional nanoline and three-dimensional nanocuboid hotspot systems is studied based on the phonon Boltzmann transport equation. It is found that, counterintuitively, the heat dissipation efficiency is not a monotonic function of the distance between adjacent nanoscale heat sources but reaches the highest value when this distance is comparable to the phonon mean free path. This is due to the competition of two thermal transport processes: quasiballistic transport when phonons escape from the nanoscale heat source and the scattering among phonons originating from the adjacent nanoscale heat source.

Burton-Cabrera-Frank theory for surfaces with alternating step types

Burton-Cabrera-Frank (BCF) theory has proven to be a versatile framework to relate surface morphology and dynamics during crystal growth to the underlying mechanisms of adatom diffusion and attachment at steps. For an important class of crystal surfaces, including the basal planes of hexagonal close-packed and related systems, the steps in a sequence on a vicinal surface can exhibit properties that alternate from step to step. Here we develop BCF theory for such surfaces, relating observables such as alternating terrace widths as a function of growth conditions to the kinetic coefficients for adatom attachment at steps. We include the effects of step transparency and step-step repulsion. A general solution is obtained for the dynamics of the terrace widths, assuming quasi-steady-state adatom distributions on the terraces. An explicit simplified analytical solution is obtained under widely applicable approximations. From this we obtain expressions for the full-steady-state terrace fraction as a function of growth rate. Fits of the theoretical predictions to recent experimental determinations of the steady state and dynamics of terrace fractions on GaN (0001) surfaces during organometallic vapor phase epitaxy give values of the kinetic coefficients for this system. In Appendixes, we also connect a model for diffusion between kinks on steps to the model for diffusion between steps on terraces, which quantitatively relates step transparency to the kinetics of atom attachment at kinks, and consider limiting cases of diffusion-limited, attachment-limited, and mixed kinetics.

Phase Transitions in Two-Dimensional Systems of Janus-like Particles on a Triangular Lattice.

We studied the phase behavior of two-dimensional systems of Janus-like particles on a triangular lattice using Monte Carlo methods. The model assumes that each particle can take on one of the six orientations with respect to the lattice, and the interactions between neighboring particles were weighted depending on the degree to which their A and B halves overlap. In this work, we assumed that the AA interaction was fixed and attractive, while the AB and BB interactions varied. We demonstrated that the phase behavior of the systems considered strongly depended on the magnitude of the interaction energies between the AB and BB halves. Here, we considered systems with non-repulsive interactions only and determined phase diagrams for several systems. We demonstrated that the phase diagram topology depends on the temperature at which the close-packed systems undergo the orientational order–disorder transition.

Grain boundary properties of elemental metals

The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain Boundary Database (GBDB), the largest database of DFT-computed grain boundary properties to date. The database currently encompasses 327 GBs of 58 elemental metals, including 10 common twist or symmetric tilt GBs for body-centered cubic (bcc) and face-centered cubic (fcc) systems and the Σ7 [0001] twist GB for hexagonal close-packed (hcp) systems. In particular, we demonstrate a novel scaled-structural template approach for HT GB calculations, which reduces the computational cost of converging GB structures by a factor of ~ 3–6. The grain boundary energies and work of separation are rigorously validated against previous experimental and computational data. Using this large GB dataset, we develop an improved predictive model for the GB energy of different elements based on the cohesive energy and shear modulus. The open GBDB represents a significant step forward in the availability of first principles GB properties, which we believe would help guide the future design of polycrystalline materials.

Atomistic mechanisms of thermal transport across symmetric tilt grain boundaries in MgO

Grain boundaries often have a decisive effect on the macroscopic properties of polycrystalline materials, but the wide variety of their atomic structures, interfacial lengths, and compositions makes them difficult to characterize all-encompassingly. An indispensable example in which an understanding of the relationship between grain boundary structures and properties would greatly facilitate development of superior materials is thermal transport, especially with respect to microstructure evolution, thermoelectrics and thermal barrier coatings. To contribute to a more comprehensive understanding, we performed a systematic study of lattice thermal conduction across a wide range of symmetric tilt grain boundaries in MgO using perturbed molecular dynamics. It was found that thermal conductivities vary significantly with grain boundary structure but are strongly correlated with excess volume, which is a measure of the number density of atoms in the vicinity of the grain boundary planes. Real-space analysis revealed that dislocation densities determine the phonon transport paths and thermal conductivity in low-angle boundaries whereas it is the amount of open volume rather than the shape of structural units in high-angle boundaries that determine thermal conductivity. We also found that low-angle boundaries mainly reduce phonon transports at low frequencies whereas high-angle boundaries also reduce it at intermediate and high frequencies effectively, regardless of the shape of structural units. These insights are expected to be applicable to other close-packed oxide systems, and should aid the design of next-generation thermal materials through tailoring of grain boundaries.

Hard-Sphere Close-Packing Models: Possible Applications for Developing Promising Ceramic and Refractory Materials (Review)

The current status of theoretical research on close-packed systems of hard spheres is reviewed. The basic models of regular and random close-packings of hard spheres are described. Examples are presented of the application of modeling of the close packing of hard spheres for solving applied problems in the development of promising materials made from ceramics, including refractories.

Colloidal PbS quantum dot-AlPO4 nanoporous glass composites: Controllable emission and nonlinear absorption

In recent years, near-infrared (NIR) materials beyond the visible region (700–2500nm) has emerged as a promising research field with applications toward telecommunications, photovoltaic, in-vivo imaging, etc. Such technologies will benefit greatly from the advantageous properties of NIR materials including broadband tunable emission, nonlinear optical properties, photostability, and simple chemical processing. Here, we report a facile approach to fabricate high stable and controllable luminescent NIR-emitting composites by confining PbS colloidal quantum dots (CQDs) in sol-gel nanoporous AlPO4 glasses. The transmission electron microscopy images combined with X-ray photoelectron spectra in different depth of PbS-AlPO4 composites (PACs) reveal the successful solidification of CQDs in nanoporous structure of glasses. The controllable luminescence of PACs is dependent on the size of PbS CQDs in solution and glass pore size. We show that the broadband (270nm) and bimodal emission of PACs are tailored by designing different composited strategies on the incorporation of colloidal quantum dots in AlPO4 nanoporous glasses. Ultrafast nonlinear optical properties of PACs were investigated using an open-aperture Z-scan technique with 515nm 340fs pulses. The PACs exhibited obvious reverse saturable absorption in our experiments, with a nonlinear absorption coefficient of 7.17 × 10−2cm/GW. Furthermore, the stability of PACs is investigated by emission spectra from a few days to 180 days. The results imply PACs has a better stability than other regular PbS-solid materials such as PbS-Al2O3 films and close-packed PbS-filter paper systems.

Facile Chemical Routes to Assess the Feasibility of Electrode Hosts for Multi-Valent-Ion Insertion/Extraction

The drive to increase the energy density, lower the cost, and enhance the safety is creating enormous interest in rechargeable battery systems based on multi-valent cations, such as magnesium, zinc, and aluminum as these metals are relatively abundant and inexpensive and offer superior safety compared to lithium when exposed to air and cycled in the cell. However, identifying potential electrode hosts for reversible reaction of multi-valent ions is a great challenge. Also, the lack of well-established electrolytes to assess the true behavior of the electrode materials for multi-valent working ions further hampers the efforts. To overcome this difficulty, this presentation will focus on the development and use of simple, facile chemical methods to assess the reaction/insertion/extraction of multi-valent ions into potential hosts without requiring the electrolytes for multi-valent working ions or the assembly of the electrochemical cells. For example, extraction of multi-valent ions from potential electrode hosts with nitronium tetrafluoroborate in acetonitrile medium and insertion of multi-valent ions into potential hosts with a microwave-assisted solvothermal process will be presented. Use of these insertion/extraction methodologies with example systems based on both close-packed structures and open structures will be presented. Particularly, the challenges associated with close-packed systems such as spinel hosts due to the electrostatic repulsion between the working multi-valent ions and the highly-charge host transition-metal ions will be demonstrated in comparison to the lithium analogues. Furthermore, tuning the reducing power during the microwave-assisted solvothermal process by choosing appropriate solvents will be highlighted. Based on the chemical methods presented, the identification of a few new hosts for reversible reaction of multi-valent ions will be presented.

A new method of calculating planar density: the position-duplication-number method

The traditional method of calculating planar density requires an auxiliary sectional view showing the arrangement of atoms on the plane, this being very difficult for those planes with higher indices. In the present paper, a new position-duplication-number method is developed to calculate the planar density of all Bravais lattices and all crystal structure types using the formula ρ(hkl) (m/q) = N (hkl) (m/q) d′(hkl)/V cell. The new method is illustrated for calculating planar densities of the (110) and (579) planes of the β-cristobalite SiO2 structure, with additional examples in hexagonal close-packed, face-centred cubic and body-centred cubic systems. These examples show the advantages of the new method: it does not require any auxiliary sectional view, and it is suitable for all crystal structures and all plane indices.

Cellular Contraction and Polarization Drive Collective Cellular Motion

Coordinated motions of close-packed multicellular systems typically generate cooperative packs, swirls, and clusters. These cooperative motions are driven by active cellular forces, but the physical nature of these forces and how they generate collective cellular motion remain poorly understood. Here, we study forces and motions in a confined epithelial monolayer and make two experimental observations: 1) the direction of local cellular motion deviates systematically from the direction of the local traction exerted by each cell upon its substrate; and 2) oscillating waves of cellular motion arise spontaneously. Based on these observations, we propose a theory that connects forces and motions using two internal state variables, one of which generates an effective cellular polarization, and the other, through contractile forces, an effective cellular inertia. In agreement with theoretical predictions, drugs that inhibit contractility reduce both the cellular effective elastic modulus and the frequency of oscillations. Together, theory and experiment provide evidence suggesting that collective cellular motion is driven by at least two internal variables that serve to sustain waves and to polarize local cellular traction in a direction that deviates systematically from local cellular velocity.

Oscillations of relative inclination angles in compact extrasolar planetary systems

The Kepler Mission has detected dozens of compact planetary systems with more than four transiting planets. This sample provides a collection of close-packed planetary systems with relatively little spread in the inclination angles of the inferred orbits. A large fraction of the observational sample contains limited multiplicity, begging the question whether there is a true diversity of multi transiting systems, or if some systems merely possess high mutual inclinations, allowing them to appear as single-transiting systems in a transit-based survey. This paper begins an exploration of the effectiveness of dynamical mechanisms in exciting orbital inclination within exoplanetary systems of this class. For these tightly packed systems, we determine that the orbital inclination angles are not spread out appreciably through self-excitation. In contrast, the two Kepler multi-planet systems with additional non-transiting planets are susceptible to oscillations of their inclination angles, which means their currently observed configurations could be due to planet-planet interactions alone. We also provide constraints and predictions for the expected transit duration variations (TDVs) for each planet. In these multi-planet compact Kepler systems, oscillations of their inclination angles are remarkably hard to excite; as a result, they tend to remain continually mutually transiting (CMT-stable). We study this issue further by augmenting the planet masses and determining the enhancement factor required for oscillations to move the systems out of transit. The oscillations of inclination found here inform the recently suggested dichotomy in the sample of solar systems observed by Kepler.

Free volume under shear.

Using an athermal quasistatic simulation protocol, we study the distribution of free volumes in sheared hard-particle packings close to, but below, the random-close packing threshold. We show that under shear, and independent of volume fraction, the free volumes develop features similar to close-packed systems - particles self-organize in a manner as to mimick the isotropically jammed state. We compare athermally sheared packings with thermalized packings and show that thermalization leads to an erasure of these structural features. The temporal evolution in particular the opening-up and the closing of free-volume patches is associated with the single-particle dynamics, showing a crossover from ballistic to diffusive behavior.

Stability promoted close-packed quantum dot-AlPO4 glass films with tunable and bimodal luminescence

Broadly tunable and multi-emission PbS quantum dot (QD)-solid systems have drawn great attention to the applications of telecommunication, microelectronics and solar cells. Here, we propose a simple and practical method for creation of QD-systems in porous AlPO4 glass film matrix. Tunable and bimodal luminescent films in near infrared are achieved by a layer by layer assembly method with PbS QDs of different sizes. Atomic force microscopy and scanning electron microscopy reveal the successful deposition and homogeneous surface morphology of QD-AlPO4 glass films. Furthermore, as a result of adsorption and confinement from pores of AlPO4 substrate, the photostability of QD-AlPO4 glass films is dramatically improved. The red-shift of QD photoluminescence spectra after depositing onto the matrix and the energy transfer between QDs of different sizes indicate the formation of close-packed QD solid systems. This work extends the research in QD close-packed systems and has important implications for the applications of blended QDs in broadly tunable optical devices and telecommunication.

Understanding the assembly of Kepler's compact planetary systems

The Kepler mission has recently discovered a number of exoplanetary systems, such as Kepler-11 and Kepler-32, in which ensembles of several planets are found in very closely packed orbits (often within a few percent of an AU of one another). These compact configurations present a challenge for traditional planet formation and migration scenarios. We present a dynamical study of the assembly of these systems, using an N-body method which incorporates a parametrized model of planet migration in a turbulent protoplanetary disc. We explore a wide parameter space, and find that under suitable conditions it is possible to form compact, close-packed planetary systems via traditional disc-driven migration. We find that simultaneous migration of multiple planets is a viable mechanism for the assembly of tightly-packed planetary systems, as long as the disc provides significant eccentricity damping and the level of turbulence in the disc is modest. We discuss the implications of our preferred parameters for the protoplanetary discs in which these systems formed, and comment on the occurrence and significance of mean-motion resonances in our simulations.

On the formation of planetary systems via oligarchic growth in thermally evolving viscous discs

We present N-body simulations of planetary system formation in thermally-evolving, viscous disc models. The simulations incorporate type I migration (including corotation torques and their saturation), gap formation, type II migration, gas accretion onto planetary cores, and gas disc dispersal through photoevaporation. The aim is to examine whether or not the oligarchic growth scenario, when combined with self-consistent disc models and up-to-date prescriptions for disc-driven migration, can produce planetary systems similar to those that have been observed. The results correlate with the initial disc mass. Low mass discs form close-packed systems of terrestrial-mass planets and super-Earths. Higher mass discs form multiple generations of planets, with masses in the range 10 < mp < 45M_Earth. These planets generally type I migrate into the inner disc, because of corotation torque saturation, where they open gaps and type II migrate into the central star. Occasionally, a final generation of low-to-intermediate mass planets forms and survives due to gas disc dispersal. No surviving gas giants were formed in our simulations. Analysis shows that these planets can only survive migration if a core forms and experiences runaway gas accretion at orbital radii r > 10 au prior to the onset of type II migration. We conclude that planet growth above masses mp > 10M_Earth during the gas disc life time leads to corotation torque saturation and rapid inward migration, preventing the formation and survival of gas giants. This result is in contrast to the success in forming gas giant planets displayed by some population synthesis models. This discrepancy arises, in part, because the type II migration prescription adopted in the population synthesis models causes too large a reduction in the migration speed when in the planet dominated regime.

Assortative mixing in close-packed spatial networks.

BackgroundIn recent years, there is aroused interest in expressing complex systems as networks of interacting nodes. Using descriptors from graph theory, it has been possible to classify many diverse systems derived from social and physical sciences alike. In particular, folded proteins as examples of self-assembled complex molecules have also been investigated intensely using these tools. However, we need to develop additional measures to classify different systems, in order to dissect the underlying hierarchy.Methodology and Principal FindingsIn this study, a general analytical relation for the dependence of nearest neighbor degree correlations on degree is derived. Dependence of local clustering on degree is shown to be the sole determining factor of assortative versus disassortative mixing in networks. The characteristics of networks constructed from spatial atomic/molecular systems exemplified by self-organized residue networks built from folded protein structures and block copolymers, atomic clusters and well-compressed polymeric melts are studied. Distributions of statistical properties of the networks are presented. For these densely-packed systems, assortative mixing in the network construction is found to apply, and conditions are derived for a simple linear dependence.ConclusionsOur analyses (i) reveal patterns that are common to close-packed clusters of atoms/molecules, (ii) identify the type of surface effects prominent in different close-packed systems, and (iii) associate fingerprints that may be used to classify networks with varying types of correlations.