Simulation of interphase boundary of Ni_(75)Al_xV_(25-x )alloys using microscopic phase-field method

The evolution of ordered interphase boundary (IPB) of Ni75AlxV25-x alloys was simulated using the microscopic phase-field method. Based on the atomic occupation probability figure on 2D and order parameters, it was found that the IPB formed by different directions ofθ phase has great effect on the precipitation of γ ′ phase. The γ ′ phase precipitated at the IPB that is formed by [1 00]θ direction where the ( 001)θ plane is opposite, and then grows up and the shape is strap at final. The IPB structure between γ ′phase andθ phase is the same. There is no γ ′ phase precipitate at the IPB where the ( 002)θ and ( 001)θ planes are opposite, the ordered IPB is dissolved into disordered area. There is γ ′ phase precipitation at the IPB formed by the [ 001]θ and [1 00]θ directions, and the IPB structure is different between γ ′ phase and the different directions ofθ phase. The IPB where ( 001)γ′ and (1 00)θ plane opposite does not migrate during the γ ′ phase growth, and γ ′ phase grows along [1 00]θdirection.

Phase-field simulations of the effect of temperature and interface for zirconiumδ-hydrides

Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides.In this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(613 K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium hydride.The results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride morphology.The ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree q.An escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection behaviour.Interestingly,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial energy.However,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack propagation.This research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

A phase-field model for simulating the propagation behavior of mixed-mode cracks during the hydraulic fracturing process in fractured reservoirs

A novel phase-field model for the propagation of mixed-mode hydraulic fractures,characterized by the formation of mixed-mode fractures due to the interactions between fluids and solids,is proposed.In this model,the driving force for the phase field consists of both tensile and shear components,with the fluid contribution primarily manifesting in the tension driving force.The displacement and pressure are solved simultaneously by an implicit method.The numerical solution's iterative format is established by the finite element discretization and Newton-Raphson(NR)iterative methods.The correctness of the model is verified through the uniaxial compression physical experiments on fluid-pressurized rocks,and the limitations of the hydraulic fracture expansion phase-field model,which only considers mode I fractures,are revealed.In addition,the influence of matrix mode II fracture toughness value,natural fracture mode II toughness value,and fracturing fluid injection rate on the hydraulic fracture propagation in porous media with natural fractures is studied.

Improved Staggered Algorithm for Phase-Field Brittle Fracture with the Local Arc-Length Method

The local arc-length method is employed to control the incremental loading procedure for phase-field brittle fracture modeling.An improved staggered algorithm with energy and damage iterative tolerance convergence criteria is developed based on the residuals of displacement and phase-field.The improved staggered solution scheme is implemented in the commercial software ABAQUS with user-defined element subroutines.The layered system of finite elements is utilized to solve the coupled elastic displacement and phase-field fracture problem.A one-element benchmark test compared with the analytical solution was conducted to validate the feasibility and accuracy of the developed method.Our study shows that the result calculated with the developed method does not depend on the selected size of loading increments.The results of several numerical experiments show that the improved staggered algorithm is efficient for solving the more complex brittle fracture problems.

Computer simulation of super-magnetoelastic behavior near critical region of magnetic materials based on phase-field method

Since the discovery of ferromagnetic morphotropic phase boundary(MPB)in 2010,the connotation and extension of MPB have been becoming more and more abundant.Over the last dozen years,much experimental work has been done to design magnetostrictive materials based on the MPB principle.However,due to the difficulty in direct experimental observations and the complexity of theoretical treatments,the insight into the microstructure property relationships and underlying mechanisms near the ferromagnetic MPB has not been fully revealed.Here,we have reviewed our recent computer simulation work about the super-magnetoelastic behavior near the critical region of several typical materials.Phase-field modeling and simulation are employed to explore the domain configuration and engineering in single crystals as well as the grain size effect in polycrystals.Besides,a general nano-embryonic mechanism for superelasticity is also introduced.Finally,some future perspectives and challenges are presented to stimulate a deeper consideration of the research paradigm between multiscale modeling and material development.

Drilling-based measuring method for the c-φ parameter of rock and its field application

The technology of drilling tests makes it possible to obtain the strength parameter of rock accurately in situ. In this paper, a new rock cutting analysis model that considers the influence of the rock crushing zone(RCZ) is built. The formula for an ultimate cutting force is established based on the limit equilibrium principle. The relationship between digital drilling parameters(DDP) and the c-φ parameter(DDP-cφ formula, where c refers to the cohesion and φ refers to the internal friction angle) is derived, and the response of drilling parameters and cutting ratio to the strength parameters is analyzed. The drillingbased measuring method for the c-φ parameter of rock is constructed. The laboratory verification test is then completed, and the difference in results between the drilling test and the compression test is less than 6%. On this basis, in-situ rock drilling tests in a traffic tunnel and a coal mine roadway are carried out, and the strength parameters of the surrounding rock are effectively tested. The average difference ratio of the results is less than 11%, which verifies the effectiveness of the proposed method for obtaining the strength parameters based on digital drilling. This study provides methodological support for field testing of rock strength parameters.

A comparison study on structure-function relationship of polysaccharides obtained from sea buckthorn berries using different methods:antioxidant and bile acid-binding capacity

In this study,the structural characters,antioxidant activities and bile acid-binding ability of sea buckthorn polysaccharides(HRPs)obtained by the commonly used hot water(HRP-W),pressurized hot water(HRP-H),ultrasonic(HRP-U),acid(HRP-C)and alkali(HRP-A)assisted extraction methods were investigated.The results demonstrated that extraction methods had significant effects on extraction yield,monosaccharide composition,molecular weight,particle size,triple-helical structure,and surface morphology of HRPs except for the major linkage bands.Thermogravimetric analysis showed that HRP-U with filamentous reticular microstructure exhibited better thermal stability.The HRP-A with the lowest molecular weight and highest arabinose content possessed the best antioxidant activities.Moreover,the rheological analysis indicated that HRPs with higher galacturonic acid content and molecular weight showed higher viscosity and stronger crosslinking network(HRP-C,HRP-W and HRP-U),which exhibited stronger bile acid binding capacity.The present findings provide scientific evidence in the preparation technology of sea buckthorn polysaccharides with good antioxidant and bile acid binding capacity which are related to the structure affected by the extraction methods.

Phase-Field Simulation of Sintering Process:A Review

Sintering,a well-established technique in powder metallurgy,plays a critical role in the processing of high melting point materials.A comprehensive understanding of structural changes during the sintering process is essential for effective product assessment.The phase-field method stands out for its unique ability to simulate these structural transformations.Despite its widespread application,there is a notable absence of literature reviews focused on its usage in sintering simulations.Therefore,this paper addresses this gap by reviewing the latest advancements in phase-field sintering models,covering approaches based on energy,grand potential,and entropy increase.The characteristics of various models are extensively discussed,with a specific emphasis on energy-based models incorporating considerations such as interface energy anisotropy,tensor-form diffusion mechanisms,and various forms of rigid particle motion during sintering.Furthermore,the paper offers a concise summary of phase-field sintering models that integrate with other physical fields,including stress/strain fields,viscous flow,temperature field,and external electric fields.In conclusion,the paper provides a succinct overview of the entire content and delineates potential avenues for future research.

Robustness Study and Superior Method Development and Validation for Analytical Assay Method of Atropine Sulfate in Pharmaceutical Ophthalmic Solution

Background: The robustness is a measurement of an analytical chemical method and its ability to contain unaffected by little with deliberate variation of analytical chemical method parameters. The analytical chemical method variation parameters are based on pH variability of buffer solution of mobile phase, organic ratio composition changes, stationary phase (column) manufacture, brand name and lot number variation;flow rate variation and temperature variation of chromatographic system. The analytical chemical method for assay of Atropine Sulfate conducted for robustness evaluation. The typical variation considered for mobile phase organic ratio change, change of pH, change of temperature, change of flow rate, change of column etc. Purpose: The aim of this study is to develop a cost effective, short run time and robust analytical chemical method for the assay quantification of Atropine in Pharmaceutical Ophthalmic Solution. This will help to make analytical decisions quickly for research and development scientists as well as will help with quality control product release for patient consumption. This analytical method will help to meet the market demand through quick quality control test of Atropine Ophthalmic Solution and it is very easy for maintaining (GDP) good documentation practices within the shortest period of time. Method: HPLC method has been selected for developing superior method to Compendial method. Both the compendial HPLC method and developed HPLC method was run into the same HPLC system to prove the superiority of developed method. Sensitivity, precision, reproducibility, accuracy parameters were considered for superiority of method. Mobile phase ratio change, pH of buffer solution, change of stationary phase temperature, change of flow rate and change of column were taken into consideration for robustness study of the developed method. Results: The limit of quantitation (LOQ) of developed method was much low than the compendial method. The % RSD for the six sample assay of developed method was 0.4% where the % RSD of the compendial method was 1.2%. The reproducibility between two analysts was 100.4% for developed method on the contrary the compendial method was 98.4%.

Fourth-order phase-field modeling for brittle fracture in piezoelectric materials

Failure analyses of piezoelectric structures and devices are of engineering and scientific significance.In this paper,a fourth-order phase-field fracture model for piezoelectric solids is developed based on the Hamilton principle.Three typical electric boundary conditions are involved in the present model to characterize the fracture behaviors in various physical situations.A staggered algorithm is used to simulate the crack propagation.The polynomial splines over hierarchical T-meshes(PHT-splines)are adopted as the basis function,which owns the C1continuity.Systematic numerical simulations are performed to study the influence of the electric boundary conditions and the applied electric field on the fracture behaviors of piezoelectric materials.The electric boundary conditions may influence crack paths and fracture loads significantly.The present research may be helpful for the reliability evaluation of the piezoelectric structure in the future applications.

Hybrid Strategy of Partitioned and Monolithic Methods for Solving Strongly Coupled Analysis of Inverse and Direct Piezoelectric and Circuit Coupling

The inverse and direct piezoelectric and circuit coupling are widely observed in advanced electro-mechanical systems such as piezoelectric energy harvesters.Existing strongly coupled analysis methods based on direct numerical modeling for this phenomenon can be classified into partitioned or monolithic formulations.Each formulation has its advantages and disadvantages,and the choice depends on the characteristics of each coupled problem.This study proposes a new option:a coupled analysis strategy that combines the best features of the existing formulations,namely,the hybrid partitioned-monolithic method.The analysis of inverse piezoelectricity and the monolithic analysis of direct piezoelectric and circuit interaction are strongly coupled using a partitioned iterative hierarchical algorithm.In a typical benchmark problem of a piezoelectric energy harvester,this research compares the results from the proposed method to those from the conventional strongly coupled partitioned iterative method,discussing the accuracy,stability,and computational cost.The proposed hybrid concept is effective for coupled multi-physics problems,including various coupling conditions.

Stability Analysis and Performance Evaluation of Additive Mixed-Precision Runge-Kutta Methods

Additive Runge-Kutta methods designed for preserving highly accurate solutions in mixed-precision computation were previously proposed and analyzed.These specially designed methods use reduced precision for the implicit computations and full precision for the explicit computations.In this work,we analyze the stability properties of these methods and their sensitivity to the low-precision rounding errors,and demonstrate their performance in terms of accuracy and efficiency.We develop codes in FORTRAN and Julia to solve nonlinear systems of ODEs and PDEs using the mixed-precision additive Runge-Kutta(MP-ARK)methods.The convergence,accuracy,and runtime of these methods are explored.We show that for a given level of accuracy,suitably chosen MP-ARK methods may provide significant reductions in runtime.

A Review on Sources,Extractions and Analysis Methods of a Sustainable Biomaterial:Tannins

Condensed and hydrolysable tannins are non-toxic natural polyphenols that are a commercial commodity industrialized for tanning hides to obtain leather and for a growing number of other industrial applications mainly to substitute petroleum-based products.They are a definite class of sustainable materials of the forestry industry.They have been in operation for hundreds of years to manufacture leather and now for a growing number of applications in a variety of other industries,such as wood adhesives,metal coating,pharmaceutical/medical applications and several others.This review presents the main sources,either already or potentially commercial of this forestry by-materials,their industrial and laboratory extraction systems,their systems of analysis with their advantages and drawbacks,be these methods so simple to even appear primitive but nonetheless of proven effectiveness,or very modern and instrumental.It constitutes a basic but essential summary of what is necessary to know of these sustainable materials.In doing so,the review highlights some of the main challenges that remain to be addressed to deliver the quality and economics of tannin supply necessary to fulfill the industrial production requirements for some materials-based uses.

High-Order Decoupled and Bound Preserving Local Discontinuous Galerkin Methods for a Class of Chemotaxis Models

In this paper,we explore bound preserving and high-order accurate local discontinuous Galerkin(LDG)schemes to solve a class of chemotaxis models,including the classical Keller-Segel(KS)model and two other density-dependent problems.We use the convex splitting method,the variant energy quadratization method,and the scalar auxiliary variable method coupled with the LDG method to construct first-order temporal accurate schemes based on the gradient flow structure of the models.These semi-implicit schemes are decoupled,energy stable,and can be extended to high accuracy schemes using the semi-implicit spectral deferred correction method.Many bound preserving DG discretizations are only worked on explicit time integration methods and are difficult to get high-order accuracy.To overcome these difficulties,we use the Lagrange multipliers to enforce the implicit or semi-implicit LDG schemes to satisfy the bound constraints at each time step.This bound preserving limiter results in the Karush-Kuhn-Tucker condition,which can be solved by an efficient active set semi-smooth Newton method.Various numerical experiments illustrate the high-order accuracy and the effect of bound preserving.

Review of Collocation Methods and Applications in Solving Science and Engineering Problems

The collocation method is a widely used numerical method for science and engineering problems governed by partial differential equations.This paper provides a comprehensive review of collocation methods and their applications,focused on elasticity,heat conduction,electromagnetic field analysis,and fluid dynamics.The merits of the collocation method can be attributed to the need for element mesh,simple implementation,high computational efficiency,and ease in handling irregular domain problems since the collocation method is a type of node-based numerical method.Beginning with the fundamental principles of the collocation method,the discretization process in the continuous domain is elucidated,and how the collocation method approximation solutions for solving differential equations are explained.Delving into the historical development of the collocation methods,their earliest applications and key milestones are traced,thereby demonstrating their evolution within the realm of numerical computation.The mathematical foundations of collocation methods,encompassing the selection of interpolation functions,definition of weighting functions,and derivation of integration rules,are examined in detail,emphasizing their significance in comprehending the method’s effectiveness and stability.At last,the practical application of the collocation methods in engineering contexts is emphasized,including heat conduction simulations,electromagnetic coupled field analysis,and fluid dynamics simulations.These specific case studies can underscore collocation method’s broad applicability and effectiveness in addressing complex engineering challenges.In conclusion,this paper puts forward the future development trend of the collocation method through rigorous analysis and discussion,thereby facilitating further advancements in research and practical applications within these fields.

Generalized nth-Order Perturbation Method Based on Loop Subdivision Surface Boundary Element Method for Three-Dimensional Broadband Structural Acoustic Uncertainty Analysis

In this paper,a generalized nth-order perturbation method based on the isogeometric boundary element method is proposed for the uncertainty analysis of broadband structural acoustic scattering problems.The Burton-Miller method is employed to solve the problem of non-unique solutions that may be encountered in the external acoustic field,and the nth-order discretization formulation of the boundary integral equation is derived.In addition,the computation of loop subdivision surfaces and the subdivision rules are introduced.In order to confirm the effectiveness of the algorithm,the computed results are contrasted and analyzed with the results under Monte Carlo simulations(MCs)through several numerical examples.

Stabilization With Prescribed Instant via Lyapunov Method

Dear Editor,This letter presents a prescribed-instant stabilization approach to high-order integrator systems by the Lyapunov method. Under the presented controller, the settling time of controlled systems is independent of the initial conditions and equals the prescribed time instant.

Random Green's Function Method for Large-Scale Electronic Structure Calculation

We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.

Exponential Time Differencing Method for a Reaction-Diffusion System with Free Boundary

For reaction-diffusion equations in irregular domains with moving boundaries,the numerical stability constraints from the reaction and diffusion terms often require very restricted time step sizes,while complex geometries may lead to difficulties in the accuracy when discretizing the high-order derivatives on grid points near the boundary.It is very challenging to design numerical methods that can efficiently and accurately handle both difficulties.Applying an implicit scheme may be able to remove the stability constraints on the time step,however,it usually requires solving a large global system of nonlinear equations for each time step,and the computational cost could be significant.Integration factor(IF)or exponential time differencing(ETD)methods are one of the popular methods for temporal partial differential equations(PDEs)among many other methods.In our paper,we couple ETD methods with an embedded boundary method to solve a system of reaction-diffusion equations with complex geometries.In particular,we rewrite all ETD schemes into a linear combination of specificФ-functions and apply one state-of-the-art algorithm to compute the matrix-vector multiplications,which offers significant computational advantages with adaptive Krylov subspaces.In addition,we extend this method by incorporating the level set method to solve the free boundary problem.The accuracy,stability,and efficiency of the developed method are demonstrated by numerical examples.

Sensitivity Analysis of Electromagnetic Scattering from Dielectric Targets with Polynomial Chaos Expansion and Method of Moments

In this paper,an adaptive polynomial chaos expansion method(PCE)based on the method of moments(MoM)is proposed to construct surrogate models for electromagnetic scattering and further sensitivity analysis.The MoM is applied to accurately solve the electric field integral equation(EFIE)of electromagnetic scattering from homogeneous dielectric targets.Within the bistatic radar cross section(RCS)as the research object,the adaptive PCE algorithm is devoted to selecting the appropriate order to construct the multivariate surrogate model.The corresponding sensitivity results are given by the further derivative operation,which is compared with those of the finite difference method(FDM).Several examples are provided to demonstrate the effectiveness of the proposed algorithm for sensitivity analysis of electromagnetic scattering from homogeneous dielectric targets.