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Grain-oriented (GO) sheet steels are widely used as the core material in large power transformers. The strong magnetostriction in GO sheet steels, however, causes undesirable vibrations and acoustic noises, and is difficult to estimate in the design optimization of power transformers. This article proposes a new magnetostriction model of GO sheet steels by combining the Becker-Doring crystal model and the dynamic Jiles-Atherton hysteresis model. Incorporated in the finite-element analysis (FEA), the new model can correctly simulate the butterfly loops of magnetostriction in GO sheet steels. The effectiveness and accuracy of the proposed model are verified by the experimental measurement results on a single sheet sample in a free state with no external stress.

In this paper, we develop a new square phase-field crystal model using the L 2 -gradient flow approach, where the total mass of atoms is conserved through a nonlocal Lagrange multiplier. We construct a fast, provably unconditionally energy stable, second-order scheme by using the recently developed SAV approach with the stabilization technique, where an extra stabilization term is added to enhance the stability and keep the required accuracy while using large time steps. Through the comparisons with the classical Cahn–Hilliard type square phase-field crystal model and the non-stabilized SAV scheme for simulating some benchmark numerical examples, we demonstrate the robustness of the new model, as well as the stability and the accuracy of the developed scheme, numerically.

Driven many-body systems have been shown to exhibit discrete time crystal phases characterized by broken discrete time-translational symmetry. This has been achieved generally through a subharmonic response, in which the system undergoes one oscillation every other driving period. Here, we demonstrate that classical time crystals do not need to resonate in a subharmonic fashion but instead can also exhibit a continuously tunable anharmonic response to driving, which we show can emerge through a coresonance between modes in different branches of the dispersion relation in a parametrically driven medium. This response, characterized by a typically incommensurate ratio between the resonant frequencies and the driving frequency, is demonstrated by introducing a time crystal model consisting of an array of coupled pendula with alternating lengths. Importantly, the coresonance mechanism is the result of a bifurcation involving a fixed point and an invariant torus, with no intermediate limit cycles. This bifurcation thus gives rise to a many-body symmetry-breaking phenomenon directly connecting the symmetry-unbroken phase with a previously uncharacterized phase of matter, which we call an anharmonic time crystal phase. The mechanism is shown to generalize to driven media with any number of coupled fields and is expected to give rise to anharmonic responses in a range of weakly damped pattern-forming systems, with potential applications to the study of nonequilibrium phases, frequency conversion, and acoustic cloaking., 11 pages, 7 figures

In this work, we have introduced theoretically a novel design of a 1D phononic crystal model acting as a sensor for gasoline components (blends). The proposed sensor is prepared to distinguish between different components of gasoline with high performance. The sensor is designed from a defect layer filled with one of the gasoline blends in the middle of a 1D multilayer phononic crystal configured as, [(lead/ epoxy)2 gasoline [(lead / epoxy)2] . The numerical investigations are obtained based on the transfer matrix method and the acoustic properties of the constituent materials. The numerical results showed that our sensing tool can distinguish between different gasoline blends with high selectivity and sensitivity at the same time. In addition, the monitoring of these blends could be obtained. The proposed sensor provides high sensitivity and quality factor that can reach 2.97×107 Hz and 5034, respectively.

Migration mechanisms of interphase boundaries (IPBs) are essential for understanding solid phase transformations. Most studies of the migration mechanisms of IPBs are focused on transformations under rational or near-rational orientation relationships. However, for cases of irrational orientation relationships that widely exist in massive transformations and grain boundary (GB) precipitations, knowledge remains extremely lacking. In this study, taking a triangular-square massive transformation as an example, we explored the migration mechanisms of IPBs with irrational orientation relationships at atomic scales by using the phase-field crystal method. Crystallography analysis based on near-coincidence site calculations also were conducted to verify simulated IPBs structures. Both massive transformations and precipitation transformations were reproduced using the phase-field crystal model. The simulation results show that, similar to the case of rational orientation relationships, the IPBs with irrational orientation relationships migrate by a ledge mechanism due to the satisfying of the edge-to-edge matching relationship. Further simulations on the interactions between IPBs and GBs indicate that GBs can make the newly generated massive phase change its orientation during the process of massive phase transfer across some low-angle GBs.

The active phase-field-crystal (active PFC) model provides a simple microscopic mean field description of crystallization in active systems. It combines the PFC model (or conserved Swift-Hohenberg equation) of colloidal crystallization and aspects of the Toner-Tu theory for self-propelled particles. We employ the active PFC model to study the occurrence of localized and periodic active crystals in two spatial dimensions. Due to the activity, crystalline states can undergo a drift instability and start to travel while keeping their spatial structure. Based on linear stability analyses, time simulations and numerical continuation of the fully nonlinear states, we present a detailed analysis of the bifurcation structure of resting and traveling states. We explore, for instance, how the slanted homoclinic snaking of steady localized states found for the passive PFC model is modified by activity. The analysis is carried out for the model in two spatial dimensions. Morphological phase diagrams showing the regions of existence of various solution types are presented merging the results from all the analysis tools employed. We also study how activity influences the crystal structure with transitions from hexagons to rhombic and stripe patterns. This in-depth analysis of a simple PFC model for active crystals and swarm formation provides a clear general understanding of the observed multistability and associated hysteresis effects, and identifies thresholds for qualitative changes in behavior.

This article focuses on the development of high-order energy stable schemes for the multi-length-scale incommensurate phase-field crystal model which is able to study the phase behavior of aperiodic structures. These high-order schemes based on the scalar auxiliary variable (SAV) and spectral deferred correction (SDC) approaches are suitable for the L 2 gradient flow equation, i.e., the Allen-Cahn dynamic equation. Concretely, we propose a second-order Crank-Nicolson (CN) scheme of the SAV system, prove the energy dissipation law, and give the error estimate in the almost periodic function sense. Moreover, we use the SDC method to improve the computational accuracy of the SAV/CN scheme. Numerical results demonstrate the advantages of high-order numerical methods in numerical computations and show the influence of length-scales on the formation of ordered structures., 17 pages, 6 figures

Time crystal is defined as a phase of matter spontaneously exhibiting a periodicity in time. Previous studies focused on discrete quantum time crystals under periodic drive. Here, we propose a time crystal model based on a levitated charged nanoparticle in a static magnetic field without drive. Both the classical time crystal in thermal equilibrium and the quantum time crystal in the ground state can emerge in the spin rotational mode, under the strong magnetic field or the large charge-to-mass ratio limit. Besides, for the first time, the \emph{time polycrystal} is defined and naturally appears in this model. Our model paves a way for realizing time crystals in thermal equilibrium., Comment: 10 pages, 7 figures

A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description. Conditions for the realization of the phase coexistence and transition sequence are systematically analyzed and shown to be satisfied by a broad range of model parameters, demonstrating the high flexibility and applicability of the model. Both temperature-density and temperature-pressure phase diagrams are identified, while structural evolution and coexistence among the three phases are examined through dynamical simulations. The model is also able to produce some temperature and pressure related material properties, including effects of thermal expansion and pressure on equilibrium lattice spacing, and temperature dependence of saturation vapor pressure. This model can be used as an effective approach for investigating a variety of material growth and deposition processes based on vapor-solid, liquid-solid, and vapor-liquid-solid growth.

Elucidating the interplay of defect and stress at the microscopic level is a fundamental physical problem that has strong connection with materials science. Here, based on the two-dimensional crystal model, we show that the instability mode of vacancies with varying size and morphology conforms to a common scenario. A vacancy under compression is fissioned into a pair of dislocations that glide and vanish at the boundary. This neat process is triggered by the local shear stress around the vacancy. The remarkable fractionalization of vacancies creates rich modes of interaction between vacancies and other topological defects, and provides a new dimension for mechanical engineering of defects in extensive crystalline structures., Comment: 7 pages, 6 figures

Abstract. Active matter systems often are well approximated as overdamped, meaning that any inertial momentum is immediately dissipated by the environment. On the other hand, especially for macroscopic systems but also for many mesoscopic ones particle mass can become relevant for the dynamics. For such systems we recently proposed an underdamped continuum model which captures translationally inertial dynamics via two contributions. First, convection and second a damping time scale of inertial motion. In this paper, we ask how both of these features influence the collective behavior compared to overdamped dynamics by studying the example of the active phase field crystal model. We first focus on the case of suppressed convection to study the role of the damping time. We quantify that the relaxation process to the steady collective motion state is considerably prolonged with damping time due to the increasing occurrence of transient groups of circularly moving density peaks. Finally, we illustrate the fully underdamped case with convection. Instead of collective motion of density peaks we then find a coexistence of constant high and low density phases reminiscent of motility-induced phase separation. Graphical abstract

We have extended the multiconfigurational Ehrenfest (MCE) approach to investigate the dynamics of a one-dimensional Holstein molecular crystal model. It has been shown that the extended MCE approach yields results in perfect agreement with benchmark calculations by the hierarchy equations of motion method. The accuracies of the MCE approach in describing the dynamical properties of the Holstein polaron over a wide range of exciton transfer integrals and exciton-phonon couplings are carefully examined by a detailed comparison with the fully variational multiple Davydov D2 ansatz. It is found that while the MCE approach and the multi-D2 ansatz produce almost exactly the same results for a small transfer integral, the results obtained by the multi-D2 ansatz start to deviate from those by the MCE approach at longer times for a large transfer integral. A large number of coherent state basis functions are required to characterize the delocalized features of the phonon wavefunction in the case of large transfer integral, which becomes computationally too demanding for the multi-D2 ansatz. The MCE approach, on the other hand, uses hundreds to thousands of trajectory guided basis functions and converges very well, thus providing an effective tool for accurate and efficient simulations of polaron dynamics.

Shape instability belongs to one of significant types of violation for disposable structural elements under high-stress levels. Due to lack of fundamental data on materials, it is quite problematic to consider the shape instability in the design of disposable structural elements. The crystal plastic finite element method is proposed to investigate the dispersion of shape instability life data. It allows these data to be obtained from traditional material parameters. The shape instability behavior is described with the constitutive crystal model of plastic damage accumulation. Then, to improve the accuracy of life prediction, the new method is developed to construct the simulation model of true microstructure. A modeling algorithm based on the image processing technology is provided to reduce the virtual stresses from the transient crystal plastic modeling method. Comparison of experimental and predicted results shows good agreement at high stresses close to the elastic limit of the material.

Branching is a fundamental mechanism for lamellar spacing adjustment during eutectic solidification. However, the kinetic mechanism of branching is still unclear due to the lack of in-situ observations. In this work, utilizing the binary phase-field crystal model, we investigated the lamellar branching process during eutectic directional growth on an atomic scale. By visualizing the new lamella creation process, we found that new α lamellae form from heterogeneous nucleation at the front of the β/liquid interface. After further simulating eutectic solidification with different temperatures and lattice-mismatches, we found that the conditions that promote the heterogeneous nucleation could also stimulate lamellar branching. Conversely, if we suppress the heterogeneous nucleation process, lamellar branching will be hard to emerge, and the eutectic morphology will be a 2λ oscillating pattern.

The model, which effectively contributes to creation of maximum reasonable value of construction projects, was proposed. The proposed system is characterized by the fact that due to its convenient coherence, it adjusts the influence of its separate methods (elements) on project value in a cumulative manner. The need for such a model was driven by global challenges, such as necessity to reduce greenhouse gas emissions and to increase power efficiency of satisfaction of social needs. Characteristic feature of the proposed model is that it is composed of six interacting components, which collectively are self-sufficient for efficient engineering and management of construction projects. This concept is presented in the form of a "crystal" of cumulative application of three pairs of methods. The first pair includes value engineering and building information model. The second pair includes "benefits-costs" analysis and the theory of dynamics of project value. The third pair includes profiling of contract systems and pricing strategies. Each element of the proposed model, playing its natural role, coherently complements and reinforces its other elements. This model allows balanced decision making in terms of availability of various competing priorities of all stakeholders. The key priority of the cumulative model is preventive reaction to potential problems in the course of project implementation. It was established that the aforementioned pairs of methods and the model in general bring convenient and efficient synergy to architecture, engineering and management of construction projects. The synergy, which is a basic feature of the proposed model, provides a presence of two characteristics at the same time: complete coverage of project tasks that are solved and convenient compactness. It is the main advantage of the Crystal model of value management. Dynamics of usefulness and value of the project of office center construction within several consecutive sessions of model application model was calculated, it was shown that quality of project result almost reached its maximum. It demonstrates feasibility of further research in this direction and expansion of a range of projects of model application

This work deals with the quantification and application of the modified two-mode phase-field crystal model (M2PFC; Asadi and Asle Zaeem, 2015) for face-centered cubic (FCC) metals at their melting point. The connection of M2PFC model to the classical density functional theory is explained in this article. M2PFC model in its dimensionless form contains three parameters (two independent and one dependent) which are determined using an iterative procedure based on the molecular dynamics and experimental data. The quantification process and computer simulations are performed for Ni and Al as two case studies. The quantitative M2PFC models are used in series of numerical simulations to determine the two-phase FCC-liquid coexisting and the bulk properties at the melting points of Ni and Al. The calculated and predicted properties are the expansion in melting, elastic constants, solid-liquid interface free energy, and surface anisotropy, which are also compared with their available experimental or computational counterparts in the literature.

Directing individual motions of many constituents to coherent dynamical state is a fundamental challenge in multiple fields. Here, based on the spherical crystal model, we show that topological defects in particle arrays can be a crucial element in regulating collective dynamics. Specifically, we highlight the defect-driven synchronized breathing modes around disclinations and collective oscillations with strong connection to disruption of crystalline order. This work opens the promising possibility of an organizational principle based on topological defects, and may inspire new strategies for harnessing intriguing collective dynamics in extensive nonequilibrium systems., 5 pages, 4 figures

Multipolaron solutions were studied in the framework of the Holstein one-dimensional molecular crystal model. The study was performed in the continuous limit where the crystal model maps into the nonlinear Schr\"odinger equation for which a new periodic dnoidal solution was found for the multipolaron system. In addition, the stability of the multi-polaron solutions was examined, and it was found that cnoidal and dnoidal solutions stabilize in different ranges of the parameter space. Moreover, the model was studied under the influence of nonlocal effects and the polaronic dynamics was described in terms of internal solitonic modes., Comment: 5 pages, 2 figures and Supplementary information

Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to specific requirements. The wide adaptability comes with a cost of large parameter space making it hard to experimentally test all the possibilities. Instead, efficient computational modelling is needed. However, large range of relevant time and length scales related to physics of polycrystalline materials poses a challenge for computational studies. To this end, we present an efficient and flexible phase-field crystal model to describe the atomic configurations of multiple atomic species and phases coexisting in the same physical domain. We extensively benchmark the model for two-dimensional binary systems in terms of their elastic properties and phase boundary configurations and their energetics. As a concrete example, we demonstrate modelling lateral heterostructures of graphene and hexagonal boron nitride. We consider both idealized bicrystals and large-scale systems with random phase distributions. We find consistent relative elastic moduli and lattice constants, as well as realistic continuous interfaces and faceted crystal shapes. Zigzag-oriented interfaces are observed to display the lowest formation energy., Comment: 17 pages, 13 figures

With the help of the McMillan formula and virtual crystal model, we predict $T_c$ may exceed 34 K in a beryllium-based alloy with a specific composition, reminiscent of $T_c$ = 35 K in the first cuprate superconductor. This may similarly inspire research efforts to seek high temperature superconductors in ambient., Comment: Accepted by Solid State Communications on 23/10/19

High resolution EBSD studies on a deformed copper polycrystal have been carried out to quantify the microstructural residual stress distributions, and those of stress state including triaxiality of importance in defect nucleation studies. Crystal plasticity analysis of a representative, similarly textured, model polycrystal has been carried out showing that the experimental distributions of microstructural residual stress components, effective stress, hydrostatic stress and stress triaxiality are well captured. The crystal model enables point-wise microstructural Schmid factors to be calculated both globally (ie with respect to the macroscopic remote loading) and locally from full knowledge of the grain-level stress state. Significant differences are demonstrated such that global Schmid analysis tends to overestimate slip activity and the frequency of high Schmid factors, indicating that the local microstructural heterogeneity is significant and caution is necessary in interpreting polycrystal behaviour using global Schmid factors. A stored energy criterion for fatigue crack nucleation indicates that preferential sites for fatigue crack nucleation are local to grain boundaries (as opposed to triple junctions), and that hard-soft grain interfaces where high GND densities develop are preferable.

International audience; Understanding the driving forces observed during the first steps of beta-hematin crystal formation is vital in view of developing new therapeutic treatments against malaria. In this context a new additive Amber force field specific to the cyclic dimer of ferriprotoporphyrin IX coordinated via Fe-O propionate bonds (FPD) was developed and validated in the context of a crystal model. The structure and dynamics of small clusters or oligomers of the FPD entity were studied by molecular dynamics in condensed phase. New hydrogen bond patterns were identified in the dynamical process of the simulations: the characteristic pair of coplanar hydrogen bonds reported in crystallographic structures between FPD sheets (Pagola et al. Nature 2000, 404, 307) is found to be in a subtle equilibrium with new hydrogen bonds between FPD located within the same sheet. Hydrophobic interactions appeared to play a key role in oligomer cohesion: clusters with intersheet hydrogen bonds are found unstable compared to clusters with embedded-type molecular systems. We propose that oligomers enclosing this kind of embedded structure could serve as elementary building motifs for crystal growth in the digestive vacuole of Plasmodium, and could represent an attractive target for impairing hemozoin formation in a therapeutic approach.

Molecular dynamics simulation is employed to study the tension and compression deformation behaviors of magnesium single crystals with different orientations. The angle between the loading axis and the basal direction ranges from 0° to 90°. The simulation results show that the initial defects usually nucleate at free surfaces, but the initial plastic deformation and the subsequent microstructural evolutions are various due to different loading directions. The tension simulations exhibit the deformation mechanisms of twinning, slip, crystallographic reorientation and basal/prismatic transformation. The twinning, crystallographic reorientation and basal/prismatic transformation can only appear in the crystal model loaded along or near the a-axis or c-axis. For the compression simulations, the basal, prismatic and pyramidal slips are responsible for the initial plasticity, and no twinning is observed. Moreover, the plastic deformation models affect the yield strengths for the samples with different orientations. The maximum yield stresses for the samples loaded along the c-axis or a-axis are much higher than those loaded in other directions.

The Peierls structural transition in quasi-one-dimensional organic crystals of TTF-TCNQ is investigated in the frame of a more complete physical model. The two most important electron-phonon interaction mechanisms are taken into account simultaneously. One is similar of that of deformation potential and the other is of polaron type. For simplicity, the 2D crystal model is considered. The renormalized phonon spectrum and the phonon polarization operator are calculated in the random phase approximation for different temperatures. The effects of interchain interaction on renormalized acoustic phonons and on the Peierls critical temperature are analyzed.

The conservative Swift&ndash, Hohenberg equation was introduced to reformulate the phase-field crystal model. A challenge in solving the conservative Swift&ndash, Hohenberg equation numerically is how to treat the nonlinear term to preserve mass conservation without compromising efficiency and accuracy. To resolve this problem, we present a linear, high-order, and mass conservative method by placing the linear and nonlinear terms in the implicit and explicit parts, respectively, and employing the implicit-explicit Runge&ndash, Kutta method. We show analytically that the method inherits the mass conservation. Numerical experiments are presented demonstrating the efficiency and accuracy of the proposed method. In particular, long time simulation for pattern formation in 2D is carried out, where the phase diagram can be observed clearly. The MATLAB code for numerical implementation of the proposed method is provided in Appendix.

The current study is based on employing the torsional test parameters to observe the texture evolution of Al–Mg alloy with the face-centered cubic structure. We considered the Mg content in the alloy, which is an alloying composition, as our prime test parameter and examined how its variations are related to the test variables, such as temperature and strain rate. To confirm the torsion texture evolution of Al–Mg alloy, it was tested using the electron backscattered diffraction method and represented using a pole figure and an orientation distribution function. In the Al–Mg alloy, the change of Mg content causes a transformation of the physical properties, such as the stacking fault energy. Therefore, the difference in the shear texture evolution is observed to be remarkable. Further, the test results were compared to examine the validity of the rate sensitive crystal model. As the Mg content and strain rate increase, a specific face-centered cubic texture has been pronounced. Furthermore, as the temperature rises, the intensity of A fiber weakens, and the overall orientation distribution becomes random. From the results, this shear texture is discovered to be well suited for the rate sensitive crystal model, which demonstrates that the orientation persistence increases with increasing Mg content, higher strain rate, and lower temperatures.

The phase-field crystal (PFC) equation is derived by the gradient flow for the Swift–Hohenberg free energy functional; thus, the numerical method requires the energy of the functional to decrease. Convex Splitting Runge–Kutta (CSRK) methods can be suitably applied to achieve high-order temporal accuracy as well as unconditional energy stability and unique solvability. For the PFC equation, we prove the unconditional energy stability and unique solvability of the CSRK methods and provide one family of parameters of the second-order CSRK methods and possible examples of third-order CSRK methods. We present numerical experiments to demonstrate the accuracy and energy stability of the methods. Specifically, based on the high-order accuracy and energy stability of the CSRK method, we propose an indicator function capable of characterizing the pattern formation of the phase-field crystal model for long-time simulation.

Wax precipitation is a major flow assurance issue for petroleum production, oil blending, downstream processing, and oil products usage. While numerous thermodynamic models have been proposed to calculate wax appearance temperature (WAT) and precipitation profile at temperatures below WAT, the existing models are correlative in nature and fail to comply with phase behavior experimentally observed for wax precipitation. This work presents a predictive thermodynamic model for wax precipitation based on an explicit co-crystal formation assumption for precipitated wax, a treatment consistent with experimental findings. With a simple Flory-Huggins expression accounting for the liquid phase nonideality and the treatment of lamella structure for wax precipitation below WAT, the model satisfactorily predicts WAT at low pressures for multicomponent paraffin mixtures and wax precipitation amounts and contents as the temperature drops below WAT.

We propose a new chirality-imbalance phenomenon arising in baryonic/high dense matters under a magnetic field. A locally chiral-imbalanced (parity-odd) domain can be created due to the electromagnetically induced $U(1)_A$ anomaly in high-dense matters. The proposed local-chiral imbalance generically possesses a close relationship to a spacial distribution of an inhomogeneous chiral (pion)-vector current coupled to the magnetic field. To demonstrate such a nontrivial correlation, we take the skyrmion crystal approach to model baryonic/high dense matters. Remarkably enough, we find the chirality-imbalance distribution takes a wave form in a high density region (dobbed ``chiral-imbalance density wave''), when the inhomogeneous chiral condensate develops to form a chiral density wave. This implies the emergence of a nontrivial density wave for the explicitly broken $U(1)_A$ current simultaneously with the chiral density wave for the spontaneously broken chiral-flavor current. We further find that the topological phase transition in the skyrmion crystal model (between skyrmion and half-skyrmion phases) undergoes the deformation of the chiral-imbalance density wave in shape and periodicity. The emergence of this chiral-imbalance density wave could give a crucial contribution to studies on the chiral phase transition, as well as the nuclear matter structure, in compact stars under a magnetic field., 11 pages, 16 figures

We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element method calculations. This approach allows for the description of microscopic features, such as dislocations, while simultaneously being able to describe length scales that are orders of magnitude larger than the lattice spacing. Moreover, it allows for the direct description of extended defects by means of a scalar order parameter. The versatility of this framework is shown by considering both fcc and bcc lattice symmetries and different rotation axes. First, the specific case of planar, twist grain boundaries is illustrated. The details of the method are reported and the consistency of the results with literature is discussed. Then, the dislocation networks forming at the interface between a spherical, rotated crystal embedded in an unrotated crystalline structure, are shown. Although explicitly accounting for dislocations which lead to an anisotropic shrinkage of the rotated grain, the extension of the spherical grain boundary is found to decrease linearly over time in agreement with the classical theory of grain growth and recent atomistic investigations. It is shown that the results obtained for a system with bcc symmetry agree very well with existing results, validating the methodology. Furthermore, fully original results are shown for fcc lattice symmetry, revealing the generality of the reported observations., 11 pages, 9 figures

The conserved Swift-Hohenberg equation (or phase-field-crystal [PFC] model) provides a simple microscopic description of the thermodynamic transition between fluid and crystalline states. Combining it with elements of the Toner-Tu theory for self-propelled particles, Menzel and Lowen [Phys. Rev. Lett. 110, 055702 (2013)PRLTAO0031-900710.1103/PhysRevLett.110.055702] obtained a model for crystallization (swarm formation) in active systems. Here, we study the occurrence of resting and traveling localized states, i.e., crystalline clusters, within the resulting active PFC model. Based on linear stability analyses and numerical continuation of the fully nonlinear states, we present a detailed analysis of the bifurcation structure of periodic and localized, resting and traveling states in a one-dimensional active PFC model. This allows us, for instance, to explore how the slanted homoclinic snaking of steady localized states found for the passive PFC model is amended by activity. A particular focus lies on the onset of motion, where we show that it occurs either through a drift-pitchfork or a drift-transcritical bifurcation. A corresponding general analytical criterion is derived.

We explore magnetic field effects on the nuclear matter based on the skrymion crystal approach for the first time. It is found that the magnetic effect plays the role of a catalyzer for the topological phase transition (topological deformation for the skyrmion crystal configuration from the skrymion phase to half-skyrmion phase). Furthermore, we observe that in the presence of the magnetic field, the inhomogeneous chiral condensate persists both in the skyrmion and half-skyrmion phases. Explicitly, as the strength of magnetic field gets larger, the inhomogeneous chiral condensate in the skyrmion phase tends to be drastically localized, while in the half-skyrmion phase the inhomogeneity configuration is hardly affected. It also turns out that a large magnetic effect in a low density region distorts the baryon shape to an elliptic form but the crystal structure is intact. However, in a high density region, the crystal structure is strongly effected by the strong magnetic field. A possible correlation between the chiral inhomogeneity and the deformation of the skrymion configuration is also addressed. The results obtained in this paper might be realized in the deep interior of compact stars., Comment: 13 pages, 31 figures, minor corrections made, some revision made, references added

The chiral soliton lattice (CSL) has been studied in condensed-matter system such as chiral magnets, which arises as a parity-violating topological soliton. In hadron physics, various attempts have also been made to apply the idea of CSL to baryonic matter. In this work, we explore the CSL effects on the baryonic matter based on the skrymion crystal approach. It is found that the CSL causes an inverse catalysis for the topology change in the dense baryonic matter. Furthermore, we observe that the CSL makes the single-baryon shape deformed to be highly oscillating as the frequency of the CSL gets larger, which leads to the enhancement of a baryon energy. Of interest is that in a high density region, the CSL goes away due to the topology change in the baryonic matter. What we find here might deepen our understanding of dense matter systems as well as compact stars., Comment: 12 pages, 29 figures

Using a reduced isotropic crystal model the relationship between the fourth-order elastic moduli of an isotropic medium and the independent components of the fourth-order elastic moduli tensor of real crystals of various crystal systems is found. To calculate the coefficients of these relations, computer algebra systems Redberry and Mathematica for working with high order tensors in the symbolic and explicit form were used, in light of the overly complex computation. In an isotropic medium, there are four independent fourth order elastic moduli. This is due to the presence of four invariants for an eighth-rank tensor in the three-dimensional space, that has symmetries over the pairs of indices. As an example, the moduli of elasticity of an isotropic medium corresponding to certain crystals of cubic system are given (LiF, NaCl, MgO, CaF2). From the obtained results it can be seen that the reduced isotropic crystal model can be most effectively applied to high-symmetry crystal systems.

The properties of a two dimensional crystalline phase invading a metastable or unstable liquid state are examined using the amplitude expansion formulation of the hyperbolic and parabolic phase-field crystal model. When the amplitudes are real and equal to each other, analytic expressions are derived for the profile of a steady state liquid–solid front traveling at constant velocity. Numerical simulations of the full amplitude formulation are conducted and compared with the analytic results. Close to the melting transition the analytic results for the liquid–solid profile, velocity and width are in quantitative agreement with the numerical results and disagree far from the transition.

Crystallization of supersaturated liquids usually starts by epitaxial growth or by heterogeneous nucleation on foreign surfaces. Herein, we review recent advances made in modeling heteroepitaxy and heterogeneous nucleation on flat/modulated surfaces and nanoparticles within the framework of a simple dynamical density functional theory, known as the phase-field crystal model. It will be shown that the contact angle and the nucleation barrier are nonmonotonous functions of the lattice mismatch between the substrate and the crystalline phase. In continuous cooling studies for substrates with lattice mismatch, we recover qualitatively the Matthews–Blakeslee mechanism of stress release via the misfit dislocations. The simulations performed for particle-induced freezing will be confronted with recent analytical results, exploring thus the validity range of the latter. It will be demonstrated that time-dependent studies are essential, as investigations based on equilibrium properties often cannot identify the preferred nucleation pathways. Modeling of these phenomena is essential for designing materials on the basis of controlled nucleation and/or nano-patterning.

A large data set of volume element models of aggregate snowflakes was created, building the snowflakes from various models of ice crystals found in the atmosphere: dendrites, needles, plates, and bullet rosettes, as well as spheroidal crystals for comparison. Several different sizes for the constituent crystals were also used. The radar backscattering cross sections of the snowflakes were computed from the models using the discrete dipole approximation (DDA) at 13.6 GHz (Ku band), 35.6 GHz (Ka band) and 94.0 GHz (W band), and the effects of the choice of crystal model and size on the Ku/Ka band and Ka/W band dual-wavelength ratios (DWR) was investigated. It was found that the aggregate DWRs were very similar for all naturally occurring ice crystal types investigated in this study. This implies that the choice of crystal type is at most of secondary importance in the forward model of scattering used for snowfall retrievals but also, conversely, that the identification of the crystal type from triple-frequency observations is likely to be difficult. In contrast, the size of the constituent ice crystals does have a nonnegligible impact on the triple-frequency signatures. Additionally, it was found that the triple-frequency signatures found in some experimental data, resembling those resulting from spheroidal model snowflakes, cannot be reproduced using the aggregates with any of the crystal types that were investigated. This suggests that besides aggregation, other mechanisms of snowflake formation from ice crystals must be considered in snowfall retrieval algorithms.

A phase field model of a crystalline material at the mesoscale is introduced to develop the necessary theoretical framework to study plastic flow due to dislocation motion. We first obtain the elastic stress from the phase field free energy and show that it obeys the stress strain relation of linear elasticity. Dislocations in a two dimensional hexagonal lattice are shown to be composite topological defects in the amplitude expansion of the phase field, with topological charges given by the Burgers vector. This allows us to introduce a formal relation between dislocation velocity and the evolution of the coarse grained envelopes of the phase field. Standard dissipative dynamics of the phase field crystal model is shown to determine the velocity of the dislocations. When the amplitude equation is valid, we derive the Peach-Koehler force on a dislocation, and compute the associated defect mobility. A numerical integration of the phase field crystal equations in two dimensions is used to compute the motion of a dislocation dipole, and good agreement is found with the theoretical predictions., 11 pages, 3 figures

Materials Theory 1(2), [1]-20 (2017). doi:10.1186/s41313-017-0004-2, Published by Springer International Publishers, [Cham]

We introduce a phase-field crystal model that creates an array of complex three- and two-dimensional crystal structures via a numerically tractable three-point correlation function. The three-point correlation function is designed in order to energetically favor the principal interplanar angles of a target crystal structure. This is achieved via an analysis performed by examining the crystal's structure factor. This approach successfully yields energetically stable simple cubic, diamond cubic, simple hexagonal, graphene layers, and CaF$_2$ crystals. To illustrate the ability of the method to yield a particularly complex and technologically important crystal structure, we show how this three-point correlation function method can be used to generate perovskite crystals.

Treated traditionally by the Ehrenfest approximation, dynamics of a one-dimensional molecular crystal model with off-diagonal exciton-phonon coupling is investigated in this work using the Dirac-Frenkel time-dependent variational principle with the multi-D$_2$ {\it Ansatz}. It is shown that the Ehrenfest method is equivalent to our variational method with the single D$_2$ {\it Ansatz}, and with the multi-D$_2$ {\it Ansatz}, the accuracy of our simulated dynamics is significantly enhanced in comparison with the semi-classical Ehrenfest dynamics. The multi-D$_2$ {\it Ansatz} is able to capture numerically accurate exciton momentum probability and help clarify the relation between the exciton momentum redistribution and the exciton energy relaxation. The results demonstrate that the exciton momentum distributions in the steady state are determined by a combination of the transfer integral and the off-diagonal coupling strength, independent of the excitonic initial conditions. We also probe the effect of the transfer integral and the off-diagonal coupling on exciton transport in both real and reciprocal space representations. Finally, the variational method with importance sampling is employed to investigate temperature effects on exciton transport using the multi-$\rm D_2$ {\it Ansatz}, and it is demonstrated that the variational approach is valid in both low and high temperature regimes.

In this paper we present the application of an anisotropic phase-field crystal model to the process of the heteroepitaxial growth in anisotropic systems. During the growth of the thin films with sheared non-cubic lattice the elastic strain gives rise to dislocations and grain boundaries due to the difference between the film and the substrate lattice in terms of lattice constant (misfit) and lattice shearing (anisotropy difference). The numerical simulations for various misfits and anisotropy difference demonstrate that the anisotropic evolution equation for the phase-field variables allows to simulate the growth of the layers in anisotropic systems. We investigate this phenomenon and derive the relationships for the phenomenological dependencies such as the dependence of the characteristic layer thickness and the number of defects on the misfit for various anisotropy difference based on our recently developed anisotropic phase-field crystal model [28] .

Finding the possible stopping sites for muons inside a crystalline sample is a key problem of muon spectroscopy. In a previous study, we suggested a computational approach to this problem when dealing with muonium, the pseudoatom formed by a positive muon that has captured an electron, using density functional theory software in combination with a random structure searching approach that relies on a Poisson sphere distribution. In this work, we test this methodology further by applying it to muonium in three organic molecular crystal model systems: durene, bithiophene, and tetracyanoquinodimethane. Using the same sets of random structures, we compare the performance of density functional theory software CASTEP and the much faster lower level approximation of Density Functional Tight Binding provided by DFTB+ combined with the use of the 3ob-3-1 parameter set. We show the benefits and limitations of such an approach, and we propose the use of DFTB+ as a viable alternative to more cumbersome simulations for routine site-finding in organic materials. Finally, we introduce the Muon Spectroscopy Computational Project software suite, a library of Python tools meant to make these methods standardized and easy to use.

Using the phase-field crystal model, we investigate the orientation selection of the cubic dendrite growth at the atomic scale. Our simulation results reproduce how a face-centered cubic (fcc) octahedral nucleus and a body-centered cubic (bcc) truncated-rhombic dodecahedral nucleus choose the preferred growth direction and then evolve into the dendrite pattern. The interface energy anisotropy inherent in the fcc crystal structure leads to the fastest growth velocity in the directions. New {111} atomic layers prefer to nucleate at positions near the tips of the fcc octahedron, which leads to the directed growth of the fcc dendrite tips in the directions. A similar orientation selection process is also found during the early stage of bcc dendrite growth. The orientation selection regime obtained by phase-field crystal simulation is helpful for understanding the orientation selection processes of real dendrite growth. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

The possibility of propagation of second sound waves in diamond single crystals depending on their dimensions, concentrations of isotopes and temperature is studied. At this correct account of phonon scattering on boundaries is important. The calculation of phonon collision frequencies is carried out in the reduced isotropic crystal model using second and third modules of elasticity and in Callaway model on the basis of experimental data on diamond thermal conductivity. Both models give us the consistent values of parameters under which the propagation of SSW is possible. It is discovered in concentrations of isotopes 13 C − 6 , temperatures T

We study a nematic crystal model appearing in [Liu et al.,2007] modeling stretching effects depending on the different shape of microscopic molecules of the material, under periodic boundary conditions. The aim of the present article is twofold: to extend the results given in [Sun & Liu, 2009], to a model with more complete stretching terms and to obtain some stability and asymptotic stability properties for this model. Ministerio de Educación y Ciencia Junta de Andalucía

We applied the mosaic crystal model to calculate the dynamical x-ray rocking curves for a coherently-strained GaAs/In0.3Ga0.7As/GaAs single quantum well grown epitaxially on a GaAs (001) substrate for a number of reflection profiles, including 004, 113, 224, 044 and 444 reflections. We show that it is possible to estimate the threading dislocation density in the quantum well, and therefore detect the pseudomorphic-metamorphic transition, using the widths or normalized intensities of the primary quantum well Bragg peak, or using the widths of the Pendellösung fringes associated with the quantum well structure.

A crystal plasticity model for near-alpha hcp titanium alloys embodying a quasi-cleavage failure mechanism is presented and employed to investigate the conditions necessary in order for facet nucleation to occur in cold-dwell fatigue. A model polycrystal is used to investigate the effects of combinations of crystallographic orientations (and in particular, a rogue grain combination), the essential role of (cold) creep during hold periods in the loading cycle and the more damaging effect of a load hold rather than a strain hold in facet nucleation. Direct comparisons of model predictions are made with dwell fatigue test results. More generally, the crystal model for faceting is found to be consistent with a range of experimental observations.

The new technique of nuclear resonance vibrational spectroscopy (NRVS) has increased the range and quality of dynamical data from Fe-containing molecules that when combined with Raman and infrared spectroscopies impose stricter constraints on normal mode simulations, especially at lower frequencies. Going beyond the usual single molecule approximation, a classical normal-mode analysis that includes intermolecular coupling and the full crystalline symmetry is found to produce a better fit with fewer free parameters for the heme compound iron octaethylporphyrin (FeOEP), using NRVS data from polycrystalline material. Off-diagonal force constants were completely unnecessary, indicating that their role in previous single molecule fits was just to emulate intermolecular coupling. Sound velocities deduced from the calculated phonon dispersion curves are compared to NRVS measurements to further constrain the intermolecular force constants. The NRVS data by themselves are insufficient to rigorously determine all unknown force constants for molecules of this size, but the improved crystal model fit indicates the necessity of including intermolecular interactions for normal-mode analyses.