Phase Transition Boundary Research Articles

Analysis of the Main Factors Controlling the Formation of Subaerial Taliks, Using a One-Dimensional Mathematical Model. A Case Study for the Shestakovka River Basin (Central Yakutia)

Received March 9, 2023; revised September 7, 2023; accepted October 2, 2023This study presents a mathematical model of heat transfer in a subaerial talik. The model is based on the concepts presented in classical works on permafrost, as well as on the results of geological and geophysical research carried out in the Shestakovka River basin (Central Yakutia). This model is based on the solution of the classical Stefan problem on the moving of the phase transition boundaries for a multilayer and multiphase medium. The solution was calculated on a unstructured mesh. When the phase boundaries move, thawed or frozen layers of soil are formed or wedged out. The layers include: snow cover, seasonally thawed soil, seasonally frozen and frozen sand deposits, as well as soil-vegetative layer. Published empirical relationships were used to calculate thermophysical coefficients, which are presented in this article. Simple variants of the model were considered to clarify the contribution of various factors to the process of formation and evolution of taliks. It has been established that the presence of snow cover and soil-vegetative layer have the most significant effect on the formation of taliks. Calculations show that taliks are formed in the first years of the modeled period, in the presence of snow and the absence of soil-vegetative layer. The soil-vegetative layer, depending on its composition and moisture content (ice content), can prevent the formation and development of taliks. The authors do not consider cases where shrubs contribute to snow accumulation. The humidity and iciness of the layer of sand sediments located in Central Yakutia have practically no effect on this process.

Exploring structural transitions at grain boundaries in Nb using a generalized embedded atom interatomic potential

The advancement in experimental techniques, like the atom probe tomography and high resolution electron microscopy, is fueling interest in studying structural transformations of grain boundaries in metal and alloys to uncover correlations between mechanical properties and solute or impurity segregation to grain boundaries. Atomistic modeling is an important tool that can pinpoint the intricate dynamics of grain boundary phase transitions, but the lack of accurate interatomic potentials needed to simulate the complex dynamics of grain boundary structural transitions and identify different metastable phases has been the bottleneck. To this end, we use niobium as a model body centered cubic (BCC) metal and develop an interatomic potential to study grain boundary phase transitions. The potential for Nb is based on a generalization of the embedded atomic method potential and has sufficient flexibility to learn complex energy landscapes using a small set of training structures. We systematically test and validate the using data from ab initio density functional theory calculations and experiments. Using this potential, we calculate energies of multiple symmetric-tilt grain boundaries spanning a wide range of misorientation angles. Further, we explore different metastable structures of the Σ27(552) [11̄0] grain boundary and use molecular dynamic simulations to study the coexistence of metastable phases and grain boundary transitions at finite temperature.

Preparation of VO2/graphene/SiC film by water vapor oxidation

Abstract Vanadium dioxide (VO2) has attracted extensive attention due to the specific metal-insulator phase transition as well as the wide device applications. The practical performance of VO2-based device strongly depends on the quality of VO2, since the higher quality of VO2 film always shows much more pronounced phase transition behavior. Thus, the preparation of high quality VO2 film is essential and highly desirable. In this work, we have prepared high-quality VO2 film on SiC substrate by water vapor oxidation with graphene (G) buffer layer, which showed excellent phase transformation properties. Compared with the VO2/SiC sample without G buffer layer, the VO2/G/SiC films show the resistance changes up to four-orders of magnitude across the phase transition boundary and superior optoelectronic properties, which indicates the significant role of G layer in the film growth process. The current study not only provides an economical and feasible method for VO2/G/SiC thin film preparation with high quality, but also supply some clues for the application of G-based VO2 devices in the future.

Domain reorientation and electric-field-induced phase transition in (K,Na)(Nb,Sb)O3-(Bi,Na)ZrO3 piezoceramics

Polymorphic phase transition boundary (PPB) strategy is effective in designing high-performance piezoelectric materials in (K0.5Na0.5)NbO3 (KNN)-based systems. However, the underlying mechanism of large piezoelectric response in KNN-based is still blurry and thus needs to be explored properly. In this paper, it is found that the domain reorientation becomes easier and more sufficient in the KNN-based ceramics with two-phase coexistence. Moreover, in situ transmission electron microscope experiments disclose the occurrence of a new intermediate phase under an external electric filed, which could relieve the internal stress generated by the domain reorientation and then facilitate the further domain switching along the electric field direction. The enhanced domain reorientation contributes to the high piezoelectric response in PPB region (d33 = 438 pC/N, kp = 48%, d33* = 520 p.m./V at 1.5 kV/mm). Our work provides an in-depth understanding of the contribution of the domain switching and electric-filed-induced phase transition to piezoelectric properties in KNN-based ceramics, which shall benefit the design of new lead-free high-performance piezoelectric materials.

A new algorithm for investigating strongly correlated systems using Hubbard model

In this work, a new algorithm introduces for calculating the average Green function of an interacting system that obeys the Hubbard model. This algorithm is applied to investigate the effects of onsite repulsion on the band structure of a square lattice in both the single-site approximations such as dynamical mean field theory (DMFT) and multi-site approximations such as effective medium supercell approximation (EMSCA). The advantages of our algorithm in comparison to the Hirsch-Fye algorithm and also the Blankenbecler, Scalapino, and Sugar (BSS) algorithm are the elimination of instabilities resulting from the Metropolis algorithm in the accepting and rejecting configurations, stability at low temperatures, the elimination of systematic errors resulting from the update of the Green's function in the quantum Monte Carlo process, and considering different probabilities for each possible configuration. Finally, by using our algorithm, it is possible to calculate the interacting three-dimensional system's band structure and the density of states that obey the Hubbard model. We have applied our algorithm to an interactive two-dimensional square lattice. As a result, phase transition boundaries can be easily recognized through calculated bands for different repulsions. Our results show that critical Coulomb repulsion values for Mott transition are uc = 9.05t and uc = 2.4t for DMFT and BEMSCA respectively. This means that DMFT significantly overestimates band splitting due to electrons' Coulomb repulsion. We found by starting at low repulsions and then increasing electrons' Coulomb repulsion, a partially flatted valence band around the center of the first Brillouin zone appears, but disappears at high repulsions.

Shift of the semimetal-dielectric phase transition boundary in case of violation of sublattice symmetry in the extended Hubbard model

Within the framework of the extended Hubbard model on a hexagonal lattice, the effect of sublattice symmetry breaking on the position of the semimetal-antiferromagnet phase transition is studied. The study is carried out using the Quantum Monte Carlo method with five auxiliary Hubbard fields. It is shown that the difference in the intensity of the on-site interaction of electrons on the sublattices leads to a shift of the phase transition point towards lower values of the interaction parameter. An antiferromagnetic condensate is considered.

Spatial-confinement synthesis of single-crystal ZrCo nanoparticles for ultrafast and long-life hydrogen/hydrogen isotope storage

ZrCo alloy is a safe and low-cost H-isotope storage material for controlled nuclear fusion, but traditional ZrCo prepared by smelting method suffer from slow gas uptake/release kinetics and serious degradation of cycle performance. Here, a “bottom-up” synthesis method is developed to prepare highly crystalline and high-purity ZrCo micron-/nanoparticles via a spatial-confinement strategy. The size-dependent hydrogen storage performances are systematically investigated from the perspectives of lattice constant, crystallinity, grain boundary, stress, and disproportionation phase transition. Compared with micron-scale polycrystalline smelted-ZrCo, the comprehensive performances of nanoscale ZrCo single crystals are significantly improved, including a 19-fold increase in kinetic rate, a ∼ 50% reduction of disproportionation ratio, and a two-fold improvement in cycle stability. This study provides a promising direction and an efficient synthetic method for the preparation of high-performance ZrCo alloys, which will facilitate their application in controlled nuclear fusion.

Валидация численной модели плавления октадекана с помощью лабораторного эксперимента

The paper presents results of studying the melting process of octadecane, the heat-accumulating substance used in a space heat accumulator. The Stefan problem formulated for the phase transition boundary has an analytical solution only for the one-dimensional case. And in the case of the structure real geometry, it could be solved only using the numerical methods, in particular, by simulation in the ANSYS Fluent universal software system for the finite element analysis. To validate the developed numerical models, model experiments were carried out on octadecane melting in the cylindrical glass flask with heat-insulated side walls, the heater was positioned at the flask lower end. Two-dimensional and three-dimensional numerical models were investigated at the heating powers of 7.1 W and 34.2 W. The molten substance fraction dynamics in the two-dimensional and three-dimensional models was compared to the experimental data. Heat losses in heating the structure and convective heat exchange with the external media were taken into account. Results of numerical and laboratory experiments are presented, which could be used in testing the constant power heating model of a heat-accumulating substance. The results obtained show that with absolute temperature alteration in the heat-accumulating substance by an insignificant value (up to 10°C), the Boussinesq approximation provides results well verified by the experimental data.

Hydrogen permeability of 48Cu52Pd cold-rolled alloy foil and different methods of its surface pretreatment

The process of atomic hydrogen penetration into the metal phase is complicated by the phase-boundary transition from the liquid and/or gas phase. That is why the cleanliness of metal and alloy surfaces is of particular importance. The purpose of this work was to determine the effect of surface pretreatment using photon pulses, ultrasound, and potential cycling on the parameters of hydrogen permeability for 48Cu52Pd metal cold-rolled membranes. The study was focused on a foil of copper-palladium homogeneous alloy with 48 at. % Cu and 52 at. % Pd composition. The studied samples were obtained by cold rolling and their thickness were 10 and 16 μm. Surface pretreatment included rinsing in acetone, using ultrasound, pulsed photon treatment, and quadruple potential cycling over a wide range of potentials. Electrochemical studies included cyclic voltammetry and cathode-anodic chronoamperometry in a deaerated 0.1 M H2SO4 solution. Hydrogen permeability was calculated using mathematical models for samples of finite and semi-infinite thickness. It was found that the surface treatment of a 48Cu52Pd foil with photon pulses leads to both an increase in the ionisation rate of atomic hydrogen and an increase in the roughness of the foil surface. The diffusion coefficient of atomic hydrogen does not depend on the method of surface pretreatment with ultrasound and photon pulses. The extraction rate constant for the extraction of the atomic hydrogen after photon treatment increases, which facilitates the processes of both H introduction and ionisation due to the release of active centres of the surface. Electrochemical cleaning of the surface during the quadruple potential cycling contributes to the growth of the extraction rate constant for the extraction of atomic hydrogen

Phase transition of potassium sodium niobate under high pressures

As a piezoelectric material, K0.5Na0.5NbO3 (KNN) has broad application prospects in ultrasonic transducers, sensors, and biomedicine areas. Its structure information under high pressures is of great significance for guiding device design. In this study, the high-pressure structural evolution of KNN has been studied. Two structural phase transitions were revealed by high-pressure Raman spectrum. The phase transition boundary was found by Raman vibration mode analysis, with transformation ranges of 2.5–4.6 and 6.8–9.4 GPa. The phase structures were determined by in situ neutron diffraction, with a phase transformation path of orthogonal Amm2 (O) → tetragonal P4mm (T) → cubic Pm3¯m (C) structure at high pressures. Synchrotron x-ray diffraction further confirmed the phase transformation path. During the processes of phase transitions, the path of Nb atom was clearly described as moving toward [1¯01] and then [100] direction. An output power density of KNN ceramic devices was comparable to that of commercially available PZT 95/5. The density of KNN ceramic is approximately half that of PZT 95/5, which means a significant advantage in terms of weight reduction and miniaturization of equipment in global demand. The phase transition of ferroelectric materials under high pressures provides scientific guidance for the development of high-power pulse power devices.

The boundary phase transitions of the 2+1D ℤN topological order via topological Wick rotation

In this work, we show that a critical point of a 1d self-dual boundary phase transition between two gapped boundaries of the ℤN topological order can be described by a mathematical structure called an enriched fusion category. The critical point of a boundary phase transition can be viewed as a gappable non-chiral gapless boundary of the ℤN topological order. A mathematical theory of the gapless boundaries of 2d topological orders developed by Kong and Zheng (arXiv:1905.04924 and arXiv:1912.01760) tells us that all macroscopic observables on the gapless boundary form an enriched unitary fusion category, which can be obtained by a holographic principle called the “topological Wick rotation.” Using this method, we obtain the enriched fusion category that describes a critical point of the phase transition between the e-condensed boundary and the m-condensed boundary of the ℤN topological order. To verify this idea, we also construct a lattice model to realize the critical point and recover the mathematical data of this enriched fusion category. The construction further shows that the categorical symmetry of the boundary is determined by the topological defects in the bulk, which indicates the holographic principle indirectly. This work shows, as a concrete example, that the mathematical theory of the gapless boundaries of 2+1D topological orders is a powerful tool to study general phase transitions.

Disentangling the Li-Ion transport and Boundary Phase Transition Processes in Li10 GeP2 S12 Electrolyte by In-Operando High-Pressure and High-Resolution NMR Spectroscopy.

Li-ion transport and phase transition of solid electrolytes are critical and fundamental issues governing the rate and cycling performances of solid-state batteries. In this work, in-operando high-pressure nuclear magnetic resonance (NMR) spectroscopy for the solid-state battery is developed and applied, in combination with 6 Li-tracer NMR and high-resolution NMR spectroscopy, to investigate the Li10 GeP2 S12 electrolyte under true-to-life operation conditions. The results reveal that the Li10 GeP2 S12 phase may become more disordered and a large amount of conductive metastable β-Li3 PS4 as the glassy matrix in the electrolyte transforms into less conductive phases, mainly γ-Li3 PS4 , when high current densities (e.g., ≥0.5mA cm-2 ) are applied to the electrolyte. The overall Li-transport also varies and shows a tendency of boundary phases and Li10 GeP2 S12 synergistic dominant conduction at high currents. Accordingly, a mechanism of structural change induced by stress variation due to the drastic morphological change during Li-In alloying at high currents, and the local Li+ diffusion coefficient discrepancy is proposed. These new findings of Li-ion transport and boundary phase transition in Li10 GeP2 S12 solid electrolyte under high-pressure and high current density are first reported and will help provide previously lacking insights into the relationship of structure and performance of Li10 GeP2 S12 .

Generalized atomic limit of a double quantum dot coupled to superconducting leads

We present an exactly solvable effective model of a double quantum dot coupled to superconducting leads. This model is a generalization of the well-known superconducting atomic limit approximation of the paradigmatic superconducting impurity Anderson model. However, in contrast to the standard atomic limit and other effective models, it gives quantitatively correct predictions for the quantum phase transition boundaries, subgap bound states as well as Josephson supercurrent in a broad range of parameters including experimentally relevant regimes. The model allows fast and reliable parameter scans important for the preparation and analysis of experiments, which are otherwise inaccessible by more precise but computational heavy methods such as quantum Monte Carlo or the numerical renormalization group. The scans also allowed us to identify and investigate new previously unnoticed phase diagram regimes. We provide a thorough analysis of the strengths and limitations of the effective model and benchmark its predictions against numerical renormalization group results.

Collapse of Superradiant Phase and Unstable Macroscopic Vacuum State in An-Optomechanical-Dual-Cavity with a Bose-Einstein Condensate

Based on spin-coherent-state variational method, we mainly study the multiple stable macroscopic quantum states and quantum phase transitions of a Bose-Einstein Condensate in an optomechanical dual-cavity by modulating the dual-cavity interaction and the nonlinear phonon-photon interaction. Especially, the collapse of superradiant phase can be tuned in the existing nonlinear photon-phonon interaction, but the critical quantum phase transition point or boundary hasn’t been influenced. As a result, the system occurs an additional phase transition from the superradiant phase to the inversely atomic populated state. Moreover, when dual-cavity coupling interaction increases to a certain value, a new quantum phase transition from the normal phase to the inversely atomic populated state will appear. Finally, the superradiant phase completely collapses and the normal phase also collapses into an unstable macroscopic vacuum state for a strong dual-cavity coupling interaction.

Anharmonicity-induced phase transition of spin–orbit coupled Bose–Einstein condensates

In the mean-field framework, using variational analysis and numerical simulation, we investigate the effect of anharmonic trap and atomic interaction on the ground-state phases of spin-orbit (SO) coupled Bose–Einstein condensates (BECs) in the harmonic plus quartic potential. Then, the Gaussian wave function is selected to predict the analytical conditions of the phase transition boundary of the SO coupled BECs by using the variational method. We found that the anharmonicity of the external potential induces the SO coupled BECs to undergo a phase transition between the zero-momentum phase and plane-wave phase, which is more pronounced in the cases of weak harmonic potential or strong interspecies interaction. Since the potential energy of the system modified by anharmonicity competes with other energies of the system, the anharmonicity changes the critical SO coupling strength and Raman coupling strength when the phase transition occurs. At the same time, the critical anharmonic coefficients are also affected by interspecies interaction and harmonic potential. Finally, the correctness of the theoretical results is verified by numerical simulation of the Gross-Pitaevskii equation.

Modeling three-dimensional bait ball collective motion.

Collective motion of animal groups such as fish schools and bird flocks in three-dimensional (3D) space are modeled by considering a topological (Voronoi) neighborhood. The tridimensionality of the group is quantified. Apart from the patterns of swarming, schooling, and milling, we identify a 3D bait ball around the phase transition boundary. More significantly, we find that by considering a blind angle in this topology based model, an individual interacts statistically with six to seven neighbors, consistent precisely with the previous field observations of the starling flocks. This model could be expected to enable more insightful investigation on realistic collective motion of shoals or flocks.

Benzophenone glass, supercooled liquid, and crystals: elastic properties and phase transitions.

The elastic properties of glass α- and β-modifications of benzophenone (C6H5)2CO are determined for the first time by the ultrasonic method at high pressures up to 1 GPa and in the temperature range of 77 K< T < 293 K. Four states of benzophenone are experimentally observed in the investigated temperature range of 77-293 K: glass, supercooled liquid, and α- and β-crystalline phases. The boundaries of phase transitions during isobaric heating are determined. The bulk and shear moduli B and G, Poisson's ratio σ, and density ρ are calculated. Glassy benzophenone has much lower elastic moduli than the α-modification at 77 K (the shear modulus G of glass is about half the value for the crystal). The crystalline α-modification demonstrates a strong softening of both moduli with an increase in the temperature in the range of 77-293 K. Heating of glass leads to the formation of a very viscous supercooled liquid, which crystallizes into the metastable β-modification. A further increase in the temperature leads to a monotropic phase transition β → α.

Higher-order moments of net-proton and the QCD phase structure

Higher-order cumulants of the conserved quantities and their ratios are powerful tools to study the properties of QGP and explore the QCD phase structure, such as critical point and/or the first-order phase transition boundary. In this proceedings, we present the recent results of the higher-order cumulants and ratios at different collision energies. We compare the results with hadronic transport model, Hadron Resonance Gas model, and QCD thermodynamic calculations and discuss the physics implications. Additionally, we mention the near future cumulant analyses and an initial volume fluctuation issue.

Kinetic and structural insights into the grain boundary phase transitions in Ni-Bi alloys

Kinetic and structural changes associated with grain boundary phase transition induced by Bi alloying in dilute Ni–Bi alloys (0–0.3 at.% of Bi) are investigated in a concerted manner. Grain boundary diffusion of Ni in the Ni-Bi alloys is measured in Harrison's B- and C-type kinetic regimes applying the radiotracer technique and utilizing the 63Ni radioisotope. The measurements are performed across the single phase towards two-phase regions of the bulk phase diagram. In case of the single phase region it is the Ni(Bi) solid solution. In case of two phase areas these are Ni(Bi) solid solution + liquid Bi above 927 K or Ni(Bi) solid solution + NiBi below 927 K. Three distinct regions of the dependence of the Ni grain boundary diffusion rates on the Bi concentration are distinguished. A slight increment in Ni grain boundary diffusion is observed at lower Bi contents which is driven by Bi grain boundary segregation. Beyond a critical Bi concentration and still within the single-phase solid solution region, the Ni diffusivity starts to enhance dramatically with increasing Bi content. This is correlated with the appearance of multi-layer Bi segregation along the grain boundaries. It is substantiated by high-angle annular dark-field scanning transmission electron microscopy combined with energy dispersive X-ray spectroscopy measurements. At higher Bi concentrations, which corresponds to the appearance of a liquid layer of Bi at the grain boundaries, the Ni diffusivity attains the highest values. A serial of structural transitions between the different grain boundary phases is for the first time demonstrated to be accompanied by remarkable changes of the grain boundary diffusion rates. The present results highlight a close correlation between the atomic transport and structure modifications due to grain boundary phase transitions in the Ni–Bi alloys. Utilizing the present experimental results, a Ni–Bi grain boundary diffusion map is proposed.

Anomalous symmetry breaking in the Weyl semimetal CeAlGe

CeAlGe, a proposed type-II Weyl semimetal, orders antiferromagnetically below 5 K. At 2 K, spin-flop and a spin-flip transitions to less than 1 $\mu_B$/Ce are observed in the $M(H)$ data below 30 kOe, ($\bf{H}\|\bf{a}$ and $\bf{b}$, and 4.3 kOe, $\bf{H}\|\langle110\rangle$, respectively, indicating a four-fold symmetry of the $M(H)$ data along the principal directions in the tetragonal $\it{ab}$ plane with $\langle110\rangle$ set of easy directions. However, anomalously robust and complex twofold symmetry is observed in the angular dependence of resistivity and magnetic torque data in the magnetically ordered state once the field is swept in the $\it{ab}$ plane. This twofold symmetry is independent of temperature and field hystereses and suggests a magnetic phase transition that separates two different magnetic structures in the $\it{ab}$ plane. The boundary of this magnetic phase transition and possibly the type of low-field magnetic structure can be tuned by an Al deficiency.