Crystal Theory Research Articles

Structural transitions in systems with a triple-well potential

Objectives. Recently studied phenomena in condensed matter physics have prompted new insights into the dynamic theory of crystals. The results of numerous experimental data demonstrate the impossibility of their explanation within the framework of linear models of the dynamics of many-particle systems, resulting in the necessity to account for nonlinear effects. Analyzing the dynamics of systems in condensed matter physics containing a sufficiently large number of particles shows that modes of motion can undergo changes depending on the potential of interparticle interaction. This is also reflected in the presence of domains with essentially chaotic phase space having a number of degrees of freedom N ≥ 1.5 and a certain set of interparticle interaction parameters. However, it is not only the dynamic model that appears to be strongly nonlinear. A similar nature of motion can be also observed in a static nonlinear many-particle system. The paper aims to study the influence of the external field specified by the interatomic triple-well potential on the equilibrium structure of a chain of interacting atoms.Methods. Methods of Hamiltonian mechanics are used.Results. Analytical expressions are obtained and analyzed for determining the phase portrait of the equilibrium structure of a chain of interacting atoms for various values of the parameter characterizing the local potential of the field in which each atom of the chain moves. Phase portraits of the equilibrium structure of the system are constructed in continuous and discrete representations of the equilibrium equations for various values of the parameter characterizing the local potential of the field in which each atom of the chain moves.Conclusions. It is shown that both periodic and random chaotic arrangements of atoms are implemented depending on the magnitude of the external field.

Atomic length on Weyl groups

We define a new statistic on Weyl groups called the atomic length and investigate its combinatorial and representation-theoretic properties. In finite types, we show a number of properties of the atomic length which are reminiscent of the properties of the usual length. Moreover, we prove that, with the exception of rank two, this statistic describes an interval. In affine types, our results shed some light on classical enumeration problems, such as the celebrated Granville–Ono theorem on the existence of core partitions, by relating the atomic length to the theory of crystals.

Fatigue life prediction of film-cooling Hole specimens with initial damage

This study investigates a Nickel-based single crystal (SX) superalloy with femtosecond laser-drilled film-cooling holes (FCHs) under varying temperatures (room temperature, 850 °C, and 980 °C), employing a novel framework for predicting fatigue life based on initial manufacturing damage quantification. For all tested anisotropic SX superalloy specimens (including smooth and FCH specimens), the initial damage state is characterized as an equivalent initial flaw size (EIFS), and an EIFS calculation model considering stress concentration is established. Subsequently, the fatigue crack paths and microstructural characteristics of the FCH specimens at different temperatures are analyzed, elucidating crack initiation mechanisms and propagation patterns. A novel incremental plasticity J-integral driving force for fatigue crack propagation is introduced. By incorporating the closure effect of small crack propagation and employing Markov Chain Monte Carlo simulations for determining crack growth rate probabilities, a more accurate expression for the crack growth rate in relation to ΔJfat − ΔJth is derived. This expression comprehensively captures crack patterns on crystallographic planes and Type I mixed mode behavior. Finally, the total fatigue life of the FCH structures, featuring a threefold dispersion zone in both room and high-temperature environments, is predicted through experimental observations and description of crack growth rates. The predicted outcomes significantly outperform those of the conventional life prediction models reliant on crystal plasticity theory.

Research on electrical conductive properties of thulium-doped calcium zirconate solid electrolyte

To further investigate the electrochemical performance of Tm doped CaZrO3 electrolyte, the CaZr1−xTmxO3−α (x = 0, 0.025, 0.05, 0.075 and 0.1) solid electrolyte specimens were prepared by high temperature solid state method. The phase structure and microstructure of the electrolyte samples were analyzed by Raman spectrum, XRD and SEM. The electrical conductivity of the specimen was measured at the temperature of 673∼1373K in hydrogen-rich and oxygen-rich atmosphere by the two-terminal AC impedance spectroscopy method. The H/D isotope effect of the specimen at different temperature was tested to confirm the dominant conducting carrier in predetermined temperature and atmosphere. It is found that proton is the dominant charge carrier both in oxygen-rich and hydrogen-rich atmosphere at the lower temperature below 1073 K. However, at higher temperature above 1073K, the predominant charge carrier seems to be oxygen ion vacancy in hydrogen-rich, whereas to be electron hole in oxygen-rich atmosphere, based on the analysis of the atmospheric dependence of the electrical conductivity. Moreover, partial conductivities of conducting species, the active doping amount of Tm and the standard Gibbs free energy changes for interstitial proton production by dissolution of water and hydrogen in Tm doped electrolyte were estimated based on crystal defect chemistry theory.

The crack propagation behaviors, microstructure and mechanical properties of T-welded joints for TIGW with crystal plasticity model and XFEM

In view of the significant impact of welding defects on the fracture behaviors involving the strength, stress concentration and bearing capacity of welded joint, etc., the propagation behaviors and mechanical properties of welded joints with porosity and micro crack are deeply investigated using a multiscale method. In this work, a crack nucleation and propagation model based on crystal plasticity theory, combined with the extended finite element method (XFEM), is established for the T-welded joint. The maximum slip on the predominant slip system method is applied to predict the crack propagation path of pores and micro cracks in the weld zone (WZ), and the effect of crystal orientation on crack growth is explored. Then, a continuous model is used to analyze the micro and macro fracture behaviors near the weld under tensile load, combined with the maximum principal stress method. The WZ and heat affected zone (HAZ) are observed using electron backscatter diffraction (EBSD) to study the microstructure evolution. Considering grain boundaries, the image information of crystal morphology is processed through binary image analysis for FE modeling. The local mechanical properties testing is carried out using micro-specimens of HAZ and WZ to calibrate the crystal plastic parameters. The results show that the resolved shear stress of the predominant slip system of crack initiation and propagation elements is increased by pore and crack defects. The fracture positions of tensile specimens through numerical simulation are in good agreement with the macroscopic experimental results. It will provide an analysis basis for preventing fracture failure and improving the service performance of thin-walled structures in future.

Nucleation-dependent early growth of dendritic grains in Al-Cu alloys: The real-time observations and large-scale phase-field simulations

Formation of a dendritic grain starts from nucleation and then growth propagation occurs. Through the in situ and real-time solidification experiments of Al-Cu alloys observed by synchrotron X-ray imaging, it is found that the early-stage free growth rate of dendritic grains goes far beyond the concept described by the classical crystal growth theory. The rate gradually drops down even though the liquid is continuously cooled down. Quantitative 3D phase-field simulations demonstrate that this abnormal early-stage growth behavior depends strongly on the nucleation. A critical nucleus can grow rapidly to a peak rate driven by the initial nucleation undercooling, and then its rate gradually drops down to a minimum before it approaches the steady-state free growth regime. This strong dependence of the early-stage growth on the nucleation is then supported by an analytical model, and this correlation enables the accurate identification of the nucleation undercooling for each grain in the experiment and thus allows for a large-scale quantitative simulation of the real-time observed polycrystalline growth. This progress provides a comprehensive understanding on the crystal growth kinetics from a critical nucleus to the growth end, and thus will provide a new theoretical framework to design novel technology to control the solidification microstructures.

Basic Theory of Ice Crystallization Based on Water Molecular Structure and Ice Structure.

Freezing storage is the most common method of food preservation and the formation of ice crystals during freezing has an important impact on food quality. The water molecular structure, mechanism of ice crystal formation, and ice crystal structure are elaborated in the present review. Meanwhile the methods of ice crystal characterization are outlined. It is concluded that the distribution of the water molecule cluster structure during the crystallization process directly affects the formed ice crystals' structure, but the intrinsic relationship needs to be further investigated. The morphology and distribution of ice crystals can be observed by experimental methods while simulation methods provide the possibility to study the molecular structure changes in water and ice crystals. It is hoped that this review will provide more information about ice crystallization and promote the control of ice crystals in frozen foods.

Deformation twinning as a displacive transformation: computational aspects of the phase-field model coupled with crystal plasticity

AbstractSpatially-resolved modeling of deformation twinning and its interaction with plastic slip is achieved by coupling the phase-field method and crystal plasticity theory. The intricate constitutive relations arising from this coupling render the resulting computational model prone to inefficiencies and lack of robustness. Accordingly, together with the inherent limitations of the phase-field method, these factors may impede the broad applicability of the model. In this paper, our recent phase-field model of coupled twinning and crystal plasticity is the subject of study. We delve into the incremental formulation and computational treatment of the model and run a thorough investigation into its computational performance. We focus specifically on evaluating the efficiency of the finite-element discretization employing various element types, and we examine the impact of mesh density. Since the micromorphic regularization is an important part of the finite-element implementation, the effect of the micromorphic regularization parameter is also studied.

Microscopic instabilities in single crystal matrix composites

A finite strain micromechanical analysis is presented for the prediction of the loss of microscopic stability of a class of metal matrix composites that are subjected to axial compressive loading and undergoing large deformations. The metallic constituent behavior is modeled by the single crystal anisotropic plasticity theory in which, due to the resolved shear stresses, plastic deformations occur along certain pre-defined slip planes. Thus, this incremental plasticity theory is capable of providing the effect of the applied axial loading on the induced shear stresses which dominate the microbuckling. The composites are assumed to possess slight imperfections at the interfaces, and in order to satisfy the interfacial conditions, a perturbation expansion is employed which yields zero and first order micromechanical analysis problems. The zero order problem corresponds to the micromechanical modeling of the composite with no imperfections, whereas the solution of the first order problem is utilized to obtain the critical stresses and deformations at which bifurcation buckling occurs. Both problems are solved by employing the finite strain high-fidelity generalized method of cells (HFGMC) micromechanics. Applications are given for various types of single crystal matrix composites including layered, particulate, continuous and short fiber composites. Finally, a comparison between the compressive strengths of a standard metal matrix boron/aluminum and SiC/single crystal composites is presented and discussed.

Experimental and crystal plasticity finite element study of dynamic shear behavior of CoCrNiSi0.3 medium-entropy alloy

Single-phase CrCoNi-based medium-entropy alloys (MEAs) have garnered considerable attention as a promising class of metallic materials. However, despite this growing interest, the dynamic mechanical response of CrCoNi-based MEAs at high strain rate remains controversial. The dynamic shear mechanical behavior of CoCrNiSi0.3 was characterized through Hopkinson-bar experiment utilizing hat-shaped specimen. In this study, a damage model based on the maximum shear strain of each slip system was chosen to describe the damage initiation and evolution. Combined with this micro-scale damage and dislocation density-based crystal plasticity theory, two constitutive models were proposed to perform predictions of the dynamic shear behavior of CoCrNiSi0.3. The strain rate effect, adiabatic temperature rising, damage evolution, and twin volume fraction during dynamic shear deformation were tracked by investigating the influence of resolved shear stress, dislocation density, texture evolution, and twinning systems shear strain. The presented model effectively predicts the deformation state of specimen, the formation and evolution of Adiabatic Shear Bands (ASBs), and the variations in strain rate and temperature at different locations within the shear region. Adiabatic Shear Bands and texture evolution are caused by the local dislocation density rising and misorientation distributions.

Non-Bloch theory for spatiotemporal photonic crystals assisted by continuum effective medium

As one indispensable type of nonreciprocal mechanism, a system with temporal modulations is intrinsically open in the physical sense and inevitably non-Hermitian, but the space and time degrees of freedom are nonseparable in a large variety of circumstances, which restrains the application of the non-Bloch band theory. Here, we investigate the spatially photonic crystals (PhCs) composed of spatiotemporal modulation materials (STMs) and homogeneous media, dubbed as the STMPhC, wherein the spatial and temporal modulations are deliberately designed to be correlated. To bypass the difficulty of the spatiotemporal correlation, we first employ the effective medium theory to account for the dispersion of fundamental bands under the influence of Floquet sidebands. Based on the continuum generalized Brillouin zone condition, we then analytically give the criteria for the existence of the non-Hermitian skin effect in the STM. Assisted by developing a numerical method that embeds the plane wave expansion in the transfer matrix, we establish the non-Bloch band theory for the low-frequency Floquet bands in the STMPhCs, in which the identification of the generalized Brillouin zone is central. We finally delve into the topological properties, including non-Bloch Zak phases and non-Bloch bulk-boundary correspondence. Our work validates the idea that the effective medium assists the non-Bloch band theory applied to the STMPhCs, which delivers a prescription to broaden the horizons of non-Bloch theory. Published by the American Physical Society 2024

Enhanced Emitting Dipole Orientation Based on Asymmetric Iridium(III) Complexes for Efficient Saturated-Blue Phosphorescent OLEDs.

Three novel asymmetric Ir(III) complexes have been rationally designed to optimize their emitting dipole orientations (EDO) and enhance light outcoupling in blue phosphorescent organic light-emitting diodes (OLEDs), thereby boosting their external quantum efficiency (EQE). Bulky electron-donating groups (EDGs), namely: carbazole (Cz), di-tert-butyl carbazole (tBuCz), and phenoxazine (Pxz) are incorporated into the tridentate dicarbene pincer chelate to induce high degree of packing anisotropy, simultaneously enhancing their photophysical properties. Angle-dependent photoluminescence (ADPL) measurements indicate increased horizontal transition dipole ratios of 0.89 and 0.90 for the Ir(III) complexes Cz-dfppy-CN and tBuCz-dfppy-CN, respectively. Analysis of the single crystal structure and density functional theory (DFT) calculation results revealed an inherent correlation between molecular aspect ratio and EDO. Utilizing the newly obtained emitters, the blue OLED devices demonstrated exceptional performance, achieving a maximum EQE of 30.7% at a Commission International de l'Eclairage (CIE) coordinate of (0.140, 0.148). Optical transfer matrix-based simulations confirmed a maximum outcoupling efficiency of 35% due to improved EDO. Finally, the tandem OLED and hyper-OLED devices exhibited a maximumEQE of 44.2% and 31.6%, respectively, together with good device stability. This rational molecular design provides straightforward guidelines to reach highly efficient and stable saturated blue emission.

A uniform understanding of polymer crystallization models: Diffusion and conformational transition model

In the last 100 years, the study of polymer crystallization theory has achieved many breakthroughs, and a large number of models and theories have been proposed. However, each of them can only partially explain the crystallization behavior of polymers. A uniform understanding of polymer crystallization remains a huge challenge. In this paper, we try to understand the crystallization of polymers from the motion of polymer chains, and a universal model, the diffusion and conformational transition (DCT) model, is proposed. The DCT model can provide a unified understanding of the current polymer crystallization models. We propose that the nature of polymer crystallization is the synergy and competition between the diffusion (D) and the conformational transition (CT) processes. Moreover, by dividing the types of D and CT into D1 to D3 and CT1 to CT6, respectively, the homogeneous nucleation process and the growth of polymer crystals on the surface of an existing crystal are discussed. Some important results on the number of stems for critical nuclei, the type of nucleation, the origin of the conformation of chain segments on the end surface of lamellar crystals, etc. have been achieved. These results not only provide a good explanation of the experimental findings in the literature, but also contain some new findings. The DCT model may further be used to resolve disputes, explain and predict new phenomena, and teach beginners in polymer crystallization in the future.

Effect of wire diameter compression ratio on drawing deformation of micro copper wire

A crystal plasticity finite element model was developed for the drawing deformation of pure copper micro wire, based on rate-dependent crystal plasticity theory. The impact of wire diameter compression ratio on the micro-mechanical deformation behavior during the wire drawing process was investigated. Results indicate that the internal deformation and slip of the drawn wire are unevenly distributed, forming distinct slip and non-slip zones. Additionally, horizontal strain concentration bands develop within the drawn wire. As the wire diameter compression ratio increases, the strength of the slip systems and the extent of slip zones inside the deformation zone also increase. However, the fluctuating stress state, induced by contact pressure and frictional stress, results in a rough and uneven wire surface and diminishes the stability of the drawing process.

Investigation on high temperature fatigue-oxidation behavior of Ni-based single crystal with film cooling holes considering arrangement effect

The fatigue-oxidation behavior of Ni-based single crystal with film cooling holes (FCHs) fabricated by femtosecond laser was investigated considering arrangement effect. Low cycle fatigue tests were conducted under 900 °C/713 MPa and 1000 °C/500 MPa. The experimental results show that fatigue lifetime reduced as the temperature increased at equal proportional stress. And, the specimens with square penetration pattern have an average fatigue life that is higher than the specimens with triangle penetration pattern at the same condition. Then, the crack propagation modes are characterized on the fracture path, and the fatigue failure mechanism is revealed by analyzing the fracture morphology. The microstructure evolution around the FCHs shows that the fatigue crack nucleation is caused by the coupling effect of fatigue and oxidation. According to the damage mechanism, a new fatigue-oxidation coupling damage model is proposed based on crystal plastic theory. The calculation results using crystal plasticity finite element method (CPFEM) considering coupling damage show that the maximum resolved shear stress (RSS) of the FCHs triangular arrangement is higher than that of quadrilateral arrangement at the same condition. Finally, fatigue life is predicted based on coupling damage accumulation, and the results show that the accuracy of life prediction is within 2 times data dispersion band.

Crystallisation: Solving crystal nucleation problem in the chemical engineering classroom based on the research grade experiments deployed in virtual mode

Crystallization via nucleation can isolate active pharmaceutical ingredients from their crudes. While chemical engineering textbooks provide theoretical knowledge on crystallization and nucleation theories, they often fall short in providing provide practical insights on the nucleation mechanism. To bridge this gap, we introduced a virtual experiment on nucleation in second-year chemical engineering classrooms. The main goal is to educate students on crystallization procedures in research and process industries, teaching them how to analyse and manage collected data while integrating theoretical knowledge. This includes conveying the kind of information that can be obtained from a crystallisation process and instructing students on how to analyse and manage the data collected in the light of the theories learned. We devised an original chemical engineering problem on nucleation, derived directly from the raw data collected in the classroom from virtual experiments. This method differs from the conventional approach of solving standard textbook problems. The textbook problems, regrettably often lack crucial information on how nucleation rate or surface free energy are directly obtained from raw data. By the conclusion of the virtual experiment, students have acquired a comprehensive understanding encompassing both practical and theoretical aspects of crystallization, with a particular focus on nucleation. The methodologies elucidated in this study can be applied across a spectrum of chemical engineering modules, including process engineering, unit operations in chemical engineering, mass transfer, and can even be integrated into specialized courses dedicated to crystallization.

An insight into the creep failure mechanism of sliver defect in the second-generation nickel-based single crystal superalloy CMSX-4

Sliver defects are common casting imperfections in the preparation of single crystal blades, significantly impacting the high-temperature mechanical performance of blades and potentially leading to blade failure. A detailed study was conducted on the microstructure of sliver in the second-generation nickel-based single crystal superalloy CMSX-4, focusing on its influence on creep performance at 980 °C/250 MPa. Results indicate a substantial impact of sliver on the creep performance of single crystal superalloys, with a 26.37 % reduction in creep rupture time for samples with sliver compared to those without. Fracture analysis reveals that sliver primarily contributes to performance deterioration by promoting the extension of grain boundary microcracks through grain boundary sliding during the creep process, accelerating sample fracture. Utilizing crystal plasticity theory, a successful fit was achieved for the creep rupture life of samples with sliver, allowing the prediction of fracture life for samples with different orientations of slivers. Predictive results suggest that, for CMSX-4 alloy, the orientation of the sliver should be restricted to within 8°.

Promoting bone regeneration with liquid crystal bone cement from a new perspective: Inhibiting BMSCs PANoptosis under aseptic inflammation

PANoptosis has become an important way to systematically analyses and address extensive crosstalk and common regulatory targets between different programmed cells death pathways. Focusing on the PANoptosis of bone marrow mesenchymal stem cells (BMSCs) induced by implants would be an encouraging way to improve cells survival and bone regeneration. In this study, we designed a liquid crystal hydrogel bone cement GelHap/TCLC, through phase state bionic to mimic the dynamic viscoelastic microenvironment of bone, to downregulate cells PANoptosis, wherein mouse monocyte-macrophages mouse macrophages (RAW264.7) and BMSCs were cocultured on the bone cement to simulate an immune-inflammatory state. Results showed that the liquid crystal hydrogels possessed a surface modulus of 80 ± 6.62 kPa, close to the natural bone matrix. PANoptosis of BMSCs was reduced with cells survival rate of 90.7 ± 2.3 %, which was higher than 83.1 ± 1.7 % of nonliquid crystal GelHap and 72.9 ± 2.9 % of commercial bone cement. Notably, the BMSCs PANoptosis executioners were inhibited obviously than the control. In addition, osteogenic differentiation in vitro and bone regeneration in vivo (BV/TV = 28.80 ± 1.09 % at week 8) were promoted. This study bridges the gap between bone implants and BMSCs programmed death from a more systematic perspective, complements the liquid crystal state theory governing the fate of stem cell death in a broader sense, provides a class of biomimetic tissue engineering materials to solve the problem of BMSCs survival caused by aseptic inflammation induced by implants.

Long‐Life Pillar[5]quinone Cathode for Aqueous Zinc‐Ion Batteries

AbstractAqueous zinc ion batteries (ZIBs) are currently gaining a significant amount of attention as a low‐cost and high safety energy storage option. While mostly inorganic structures are used as cathode materials in aqueous zinc batteries, these materials undergo structural degradation, therefore, alternative organic cathodes are expected to be developed to replace inorganic materials in aqueous zinc ion batteries (AZIBs). In this work, pillar[5]quinone (P5Q) is used as a cathode in AZIBs for the first time. Besides investigating the charge storage mechanism and interfacial property evolution of P5Q by various ex situ analyses, electrochemical quartz crystal microbalance (EQCM) and density functional theory (DFT) demonstrates both Zn2+ and H+ incorporation. The P5Q exhibits >99 % Coulombic efficiency through 10000 cycles at ultra‐fast (500 °C) current density, yielding a capacity value of approximately 120 mAh g−1 at the end of the cycle. When the current density is changed from 500 °C to 120 °C, an initial discharge capacity of approximately 182 mAh g−1 is achieved, demonstrating outstanding performance with over 80 % capacity retention for the subsequent 7000 cycles.

Exploring the impact of pre-existing helium bubbles on nanoindentation in tungsten through molecular dynamics simulation

Gaining insight into the underlying mechanisms driving nanoindentation-induced behavior in tungsten is essential for comprehending its mechanical properties. Although the plasticity of conventional pure tungsten under nanocontact conditions is well understood, these theoretical constructs may become inadequate when applied to irradiated tungsten due to the interplay between helium bubbles and dislocations. Here, we employed an integrated approach, combining crystal defect theories, molecular dynamics simulations, and machine learning, to explore the initiation and progression of dislocations in tungsten containing helium bubbles during nanoindentation, focusing on elucidating the impact of helium bubbles. In contrast to the typical dislocation nucleation in pure tungsten, the presence of helium bubbles mitigates local shear strain, thereby hindering dislocation nucleation and propagation, leading to a reduction of indentation force. Additionally, we conducted a comparative analysis between samples with and without helium bubbles, examining factors such as atomic displacement, strain localization parameters, dislocation line length, and stress component distribution. More importantly, a significant outcome of our study is the establishment of a relationship between the consistent alteration in the shape of helium bubbles and their size during micro-scale nanoindentation, achieved through machine learning techniques. Our findings reveal that the area occupied by helium bubbles post-nanoindentation is inversely correlated with indentation depth and directly linked to helium bubble size. These discoveries represent a notable advancement in understanding the effects of irradiation to a certain degree.