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Thematische Bibliographien / Phase-Field Models (PFM) / Zeitschriftenartikel

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Zeitschriftenartikel zum Thema „Phase-Field Models (PFM)“

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Veröffentlicht am 11. Januar 2025

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1

Li, Jingfa, Dukui Zheng, and Wei Zhang. "Advances of Phase-Field Model in the Numerical Simulation of Multiphase Flows: A Review." Atmosphere 14, no. 8 (2023): 1311. http://dx.doi.org/10.3390/atmos14081311.

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The phase-field model (PFM) is gaining increasing attention in the application of multiphase flows due to its advantages, in which the phase interface is treated as a narrow layer and phase parameters change smoothly and continually at this thin layer. Thus, the construction or tracking of the phase interface can be avoided, and the bulk phase and phase interface can be simulated integrally. PFM provides a useful alternative that does not suffer from problems with either the mass conservation or the accurate computation of surface tension. In this paper, the state of the art of PFM in the nume

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Sidharth, P. C., and B. N. Rao. "A Review on phase-field modeling of fracture." Proceedings of the 12th Structural Engineering Convention, SEC 2022: Themes 1-2 1, no. 1 (2022): 449–56. http://dx.doi.org/10.38208/acp.v1.534.

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In cases with complicated crack topologies, the computational modeling of failure processes in materials owing to fracture based on sharp crack discontinuities fails. Diffusive crack modeling based on the insertion of a crack phase-field can overcome this. The phase-field model (PFM) portrays the fracture geometry in a diffusive manner, with no abrupt discontinuities. Unlike discrete fracture descriptions, phase-field descriptions do not need numerical monitoring of discontinuities in the displacement field. This considerably decreases the complexity of implementation. These qualities enable P

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Chen, Ming, Xiao Dong Hu, and Dong Ying Ju. "Phase-Field Simulation of Binary Alloy Crystal Growth Prepared by a Fluid Flow." Materials Science Forum 833 (November 2015): 11–14. http://dx.doi.org/10.4028/www.scientific.net/msf.833.11.

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Phase field method (PFM) was employed to investigate the crystal growth of Mg-Al alloy, on the basis of binary alloy model, the fluid field equation was coupled into the phase-field models, and the marker and cell (MAC) method was used in the numerical calculation of micro structural pattern. In the cast process, quantitative comparison of different anisotropy values that predicted the dendrite evolution were discussed in detail, and when the fluid flow rate reaches a high value, we can see the remelting of dendrite arms.

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Karim, Eaman T., Miao He, Ahmed Salhoumi, Leonid V. Zhigilei, and Peter K. Galenko. "Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 379, no. 2205 (2021): 20200320. http://dx.doi.org/10.1098/rsta.2020.0320.

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The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal–liquid interface featuring an increase up to a maximum at 10–30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson–Frenkel

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Jeon, Seoyeon, and Hyunjoo Choi. "Trends in Materials Modeling and Computation for Metal Additive Manufacturing." journal of Korean Powder Metallurgy Institute 31, no. 3 (2024): 213–19. http://dx.doi.org/10.4150/jpm.2024.00150.

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Additive Manufacturing (AM) is a process that fabricates products by manufacturing materials according to a three-dimensional model. It has recently gained attention due to its environmental advantages, including reduced energy consumption and high material utilization rates. However, controlling defects such as melting issues and residual stress, which can occur during metal additive manufacturing, poses a challenge. The trial-and-error verification of these defects is both time-consuming and costly.Consequently, efforts have been made to develop phenomenological models that understand the in

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Deng, Jinghui, Jie Zhou, Tangzhen Wu, Zhengliang Liu, and Zhen Wu. "Review and Assessment of Fatigue Delamination Damage of Laminated Composite Structures." Materials 16, no. 24 (2023): 7677. http://dx.doi.org/10.3390/ma16247677.

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Fatigue delamination damage is one of the most important fatigue failure modes for laminated composite structures. However, there are still many challenging problems in the development of the theoretical framework, mathematical/physical models, and numerical simulation of fatigue delamination. What is more, it is essential to establish a systematic classification of these methods and models. This article reviews the experimental phenomena of delamination onset and propagation under fatigue loading. The authors reviewed the commonly used phenomenological models for laminated composite structure

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Li, Chang, Shuchao Li, Jiabo Liu, Yichang Sun, Yuhao Wang, and Fanhong Kong. "Study on Mechanism of Microstructure Refinement by Ultrasonic Cavitation Effect." Coatings 14, no. 11 (2024): 1462. http://dx.doi.org/10.3390/coatings14111462.

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During the solidification process of the alloy, the temperature lies in the range between the solid-phase line and the liquidus. Dendrite growth exhibits high sensitivity to even slight fluctuations in temperature, thereby significantly influencing the tip growth rate. The increase in temperature can result in a reduction in the rate of tip growth, whereas a decrease in temperature can lead to an augmentation of the tip growth rate. In cases where there is a significant rise in temperature, dendrites may undergo fracture and subsequent remelting. Within the phenomenon of ultrasonic cavitation,

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Zhang, Shidong, Kai Wang, Shangzhe Yu, et al. "Multiscale and Multiphysical Numerical Simulations of Solid Oxide Cell (SOC)." ECS Meeting Abstracts MA2023-01, no. 54 (2023): 144. http://dx.doi.org/10.1149/ma2023-0154144mtgabs.

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Electrochemical applications play a key role for the topic of “green hydrogen” for the de-carbonization of the energy and mobility sectors. Electrochemical systems and processes, including fuel cells and electrolysers, have witnessed several benefits over conventional combustion-based technologies currently being widely used in power plants and vehicles. The ceramic high-temperature technologies by means of SOC exhibits high efficiencies, with a thermoelectric conversion efficiency as high as 60% and a total efficiency of up to 90% in fuel cell operation and even higher in electrolysis mode. T

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Steinberg, A. B., F. Maucher, S. V. Gurevich, and U. Thiele. "Exploring bifurcations in Bose–Einstein condensates via phase field crystal models." Chaos: An Interdisciplinary Journal of Nonlinear Science 32, no. 11 (2022): 113112. http://dx.doi.org/10.1063/5.0101401.

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To facilitate the analysis of pattern formation and the related phase transitions in Bose–Einstein condensates, we present an explicit approximate mapping from the nonlocal Gross–Pitaevskii equation with cubic nonlinearity to a phase field crystal (PFC) model. This approximation is valid close to the superfluid–supersolid phase transition boundary. The simplified PFC model permits the exploration of bifurcations and phase transitions via numerical path continuation employing standard software. While revealing the detailed structure of the bifurcations present in the system, we demonstrate the

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Yoon, Sungha, Darae Jeong, Chaeyoung Lee, et al. "Fourier-Spectral Method for the Phase-Field Equations." Mathematics 8, no. 8 (2020): 1385. http://dx.doi.org/10.3390/math8081385.

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In this paper, we review the Fourier-spectral method for some phase-field models: Allen–Cahn (AC), Cahn–Hilliard (CH), Swift–Hohenberg (SH), phase-field crystal (PFC), and molecular beam epitaxy (MBE) growth. These equations are very important parabolic partial differential equations and are applicable to many interesting scientific problems. The AC equation is a reaction-diffusion equation modeling anti-phase domain coarsening dynamics. The CH equation models phase segregation of binary mixtures. The SH equation is a popular model for generating patterns in spatially extended dissipative syst

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Ainsworth, Mark, and Zhiping Mao. "Fractional phase-field crystal modelling: analysis, approximation and pattern formation." IMA Journal of Applied Mathematics 85, no. 2 (2020): 231–62. http://dx.doi.org/10.1093/imamat/hxaa004.

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Abstract We consider a fractional phase-field crystal (FPFC) model in which the classical Swift–Hohenberg equation (SHE) is replaced by a fractional order Swift–Hohenberg equation (FSHE) that reduces to the classical case when the fractional order $\beta =1$. It is found that choosing the value of $\beta $ appropriately leads to FSHE giving a markedly superior fit to experimental measurements of the structure factor than obtained using the SHE ($\beta =1$) for a number of crystalline materials. The improved fit to the data provided by the fractional partial differential equation prompts our in

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Caggiano, Antonio, Christoph Mankel, and Eddie Koenders. "Reviewing Theoretical and Numerical Models for PCM-embedded Cementitious Composites." Buildings 9, no. 1 (2018): 3. http://dx.doi.org/10.3390/buildings9010003.

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Accumulating solar and/or environmental heat in walls of apartment buildings or houses is a way to level-out daily temperature differences and significantly cut back on energy demands. A possible way to achieve this goal is by developing advanced composites that consist of porous cementitious materials with embedded phase change materials (PCMs) that have the potential to accumulate or liberate heat energy during a chemical phase change from liquid to solid, or vice versa. This paper aims to report the current state of art on numerical and theoretical approaches available in the scientific lit

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Dehghan, Mehdi, and Vahid Mohammadi. "The numerical simulation of the phase field crystal (PFC) and modified phase field crystal (MPFC) models via global and local meshless methods." Computer Methods in Applied Mechanics and Engineering 298 (January 2016): 453–84. http://dx.doi.org/10.1016/j.cma.2015.09.018.

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Li, Zhi Yong, Zheng Yong Wang, Qu Fan, and Zhan Wu. "The Interval Analysis for Uncertainty Heat Transfer Process of Phase Change Thermal Storage Based on Perturbation Method." Advanced Materials Research 838-841 (November 2013): 1939–43. http://dx.doi.org/10.4028/www.scientific.net/amr.838-841.1939.

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Due to phase change materials (PCMs) composition, machining error, measuring error and other factors, the PCMs thermal physical properties, geometric properties, etc are usually uncertain. As a result, phase change heat transfer process is an uncertainty heat transfer process. But at present, heat transfer characteristics research on phase change thermal storage are all based on certainty heat transfer models (Taken uncertainty factors as certainty factors). In this paper, it is considered factors uncertainty influencing phase change thermal storage heat transfer process. By looked on the vari

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Wan, Wan, and Pinlei Chen. "A Fully Coupled Thermomechanical Phase Field Method for Modeling Cracks with Frictional Contact." Mathematics 10, no. 23 (2022): 4416. http://dx.doi.org/10.3390/math10234416.

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In this paper, a thermomechanical coupled phase field method is developed to model cracks with frictional contact. Compared to discrete methods, the phase field method can represent arbitrary crack geometry without an explicit representation of the crack surface. The two distinguishable features of the proposed phase field method are: (1) for the mechanical phase, no specific algorithm is needed for imposing contact constraints on the fracture surfaces; (2) for the thermal phase, formulations are proposed for incorporating the phase field damage parameter so that different thermal conductance

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Kang, Hoseong, Muyeong Cheon, Chang Hyun Lee, et al. "Mesoscale Simulation Based on the Dynamic Mean-Field Density Functional Method on Block-Copolymeric Ionomers for Polymer Electrolyte Membranes." Membranes 13, no. 3 (2023): 258. http://dx.doi.org/10.3390/membranes13030258.

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Block copolymers generally have peculiar morphological characteristics, such as strong phase separation. They have been actively applied to polymer electrolyte membranes for proton exchange membrane fuel cells (PEMFCs) to obtain well-defined hydrophilic regions and water channels as a proton pathway. Although molecular simulation tools are advantageous to investigate the mechanism of water channel formation based on the chemical structure and property relationships, classical molecular dynamics simulation has limitations regarding the model size and time scale, and these issues need to be addr

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Bolteya, Ahmed M., Mohamed A. Elsayad, Ola D. El Monayeri, and Adel M. Belal. "Impact of Phase Change Materials on Cooling Demand of an Educational Facility in Cairo, Egypt." Sustainability 14, no. 23 (2022): 15956. http://dx.doi.org/10.3390/su142315956.

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Heat gains and losses via building envelopes are impacted by varied characteristics such as geometry, orientation, properties of the building materials, and the type of construction and its interface with the exterior environment. Current studies are investigating the use of phase change materials (PCMs) characterized by high latent heat and low thermal conductivity that may cause temperature time lag and reduce amounts of heat transferred through building envelopes. The prime objectives of this research are evaluating zones’ energy consumption by type for an educational facility in a dry arid

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Xu, Shuai, Ying Wang, Jianying Hu, and Zishun Liu. "Atomic Understanding of the Swelling and Phase Transition of Polyacrylamide Hydrogel." International Journal of Applied Mechanics 08, no. 07 (2016): 1640002. http://dx.doi.org/10.1142/s1758825116400020.

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A polymer network can imbibe copious amounts of solvent (water) and swell, and the resulting state is known as a hydrogel. In this study, we have made the modification for the all-atom consistent valence force field (CVFF) to investigate the swelling property of polyacrylamide (PAM) hydrogel by molecular dynamics simulation. We have built 21 hydrogel models with different solvent contents and calculate the average chemical potential and diffusion coefficient of solvent molecules in PAM hydrogel. We find that when the mass fraction of solvent is about 90%, PAM hydrogel reaches its free swelling

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Madruga, Santiago, and Gonzalo S. Mischlich. "Melting dynamics of a phase change material (PCM) with dispersed metallic nanoparticles using transport coefficients from empirical and mean field models." Applied Thermal Engineering 124 (September 2017): 1123–33. http://dx.doi.org/10.1016/j.applthermaleng.2017.06.097.

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Nazzi Ehms, José Henrique, Rejane De Césaro Oliveski, Luiz Alberto Oliveira Rocha, Cesare Biserni, and Massimo Garai. "Fixed Grid Numerical Models for Solidification and Melting of Phase Change Materials (PCMs)." Applied Sciences 9, no. 20 (2019): 4334. http://dx.doi.org/10.3390/app9204334.

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Phase change materials (PCMs) are classified according to their phase change process, temperature, and composition. The utilization of PCMs lies mainly in the field of solar energy and building applications as well as in industrial processes. The main advantage of such materials is the use of latent heat, which allows the storage of a large amount of thermal energy with small temperature variation, improving the energy efficiency of the system. The study of PCMs using computational fluid dynamics (CFD) is widespread and has been documented in several papers, following the tendency that CFD now

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Bihdan, O. A., and N. A. Alk Khalaf. "DFT-analysis of protolytic equivalents of 5-(aryl)-4-(methyl,amino)-1,2,4-triazole-3(2H)-thione." Current issues in pharmacy and medicine: science and practice 15, no. 2 (2022): 133–39. http://dx.doi.org/10.14739/2409-2932.2022.2.254474.

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The use of modern computer methods in aspects of quantum chemistry and systematic analysis of their results give an idea of the reactivity of organic compounds, as well as to understand the essence of known experimental data, correct predictions, and quantitative estimates. Undoubtedly, theoretical calculations are useful in solving such an urgent problem of modern chemistry as prototropic equilibria and properties of substances in the gas phase, solutions, and solid-state. The aim of the work – until recently assigned to a theoretical vivification in the infusion of solvents on tautomeric equ

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Kaderuppan, Shiraz S., Anurag Sharma, Muhammad Ramadan Saifuddin, Wai Leong Eugene Wong та Wai Lok Woo. "Θ-Net: A Deep Neural Network Architecture for the Resolution Enhancement of Phase-Modulated Optical Micrographs In Silico". Sensors 24, № 19 (2024): 6248. http://dx.doi.org/10.3390/s24196248.

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Optical microscopy is widely regarded to be an indispensable tool in healthcare and manufacturing quality control processes, although its inability to resolve structures separated by a lateral distance under ~200 nm has culminated in the emergence of a new field named fluorescence nanoscopy, while this too is prone to several caveats (namely phototoxicity, interference caused by exogenous probes and cost). In this regard, we present a triplet string of concatenated O-Net (‘bead’) architectures (termed ‘Θ-Net’ in the present study) as a cost-efficient and non-invasive approach to enhancing the

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Li, Jing, Yanning Liao, Shaowei Li, Xu Yang, and Naixun Jiao. "Thermal properties of the three-dimensional graphene/paraffin nanocomposite phase change materials." E3S Web of Conferences 341 (2022): 01005. http://dx.doi.org/10.1051/e3sconf/202234101005.

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The excellent properties of graphene phase change nanocomposite made it have potential application value in the field of heat storage materials, which was expected to achieve the integration of heat transfer and storage. In order to enhance the thermal performance of paraffin in energy storage, the structure models of n-octadecane and three kinds of graphene/n-octadecane composites were established. Molecular dynamics method was used to study the variation of thermophysical properties. It is found that the strong interaction between graphene and noctadecane restricts the diffusion intensity of

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Pocheć, Michał, Katarzyna M. Krupka, Jarosław J. Panek, Kazimierz Orzechowski, and Aneta Jezierska. "Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies." Molecules 27, no. 4 (2022): 1225. http://dx.doi.org/10.3390/molecules27041225.

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n-Octanol is the object of experimental and theoretical study of spectroscopic signatures and intermolecular interactions. The FTIR measurements were carried out at 293 K for n-octanol and its deuterated form. Special attention was paid to the vibrational features associated with the O-H stretching and the isotope effect. Density Functional Theory (DFT) in its classical formulations was applied to develop static models describing intermolecular hydrogen bond (HB) and isotope effect in the gas phase and using solvent reaction field reproduced by Polarizable Continuum Model (PCM). The Atoms in M

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Besagni, Giorgio, Nicolò Varallo, and Riccardo Mereu. "Computational Fluid Dynamics Modelling of Two-Phase Bubble Columns: A Comprehensive Review." Fluids 8, no. 3 (2023): 91. http://dx.doi.org/10.3390/fluids8030091.

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Bubble columns are used in many different industrial applications, and their design and characterisation have always been very complex. In recent years, the use of Computational Fluid Dynamics (CFD) has become very popular in the field of multiphase flows, with the final goal of developing a predictive tool that can track the complex dynamic phenomena occurring in these types of reactors. For this reason, we present a detailed literature review on the numerical simulation of two-phase bubble columns. First, after a brief introduction to bubble column technology and flow regimes, we discuss the

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Wojtkowiak, Kamil, Aneta Jezierska, and Jarosław J. Panek. "Revealing Intra- and Intermolecular Interactions Determining Physico-Chemical Features of Selected Quinolone Carboxylic Acid Derivatives." Molecules 27, no. 7 (2022): 2299. http://dx.doi.org/10.3390/molecules27072299.

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The intra- and intermolecular interactions of selected quinolone carboxylic acid derivatives were studied in monomers, dimers and crystals. The investigated compounds are well-recognized as medicines or as bases for further studies in drug design. We employed density functional theory (DFT) in its classical formulation to develop gas-phase and solvent reaction field (PCM) models describing geometric, energetic and electronic structure parameters for monomers and dimers. The electronic structure was investigated based on the atoms in molecules (AIM) and natural bond orbital (NBO) theories. Spec

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Pesterev, I. S., N. N. Sosnovsky, and B. G. Stepanov. "Radiation by Transducer of Waveguide Type into Conical Half-Spaces Coaxial With It." Journal of the Russian Universities. Radioelectronics 23, no. 1 (2020): 70–82. http://dx.doi.org/10.32603/1993-8985-2020-23-1-70-82.

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Introduction. The present stage of development of hydroacoustic equipment is characterized by a constant improvement of an element base and by an increase in computing power. However, in solving of applied problems one is increasingly faced with a restriction on the realized bandwidth of electroacoustic transducers and antennas. The most of well-known methods of bandwidth expansion do not provide a linear character of the phase-frequency characteristic (PFC) of radiation in the working frequency band, which is of primary importance for the effective formation of relatively short, frequency-tun

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Zuo, Huiyan, Qiu Yang, Po-Ya Abel Chuang, Ruiming Zhang, and Pang-Chieh Sui. "Numerical Investigation of Flow Distribution in PEMFC and Pemwe Stacks Considering Two-Phase Flow in the Stack Headers." ECS Meeting Abstracts MA2024-01, no. 34 (2024): 1687. http://dx.doi.org/10.1149/ma2024-01341687mtgabs.

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PEM fuel cell (PEMFC) and PEM water electrolyzer (PEMWE) stacks are assembled by connecting a series of unit cells. The stack headers are conduits formed by the ports of these unit cells; see Fig. 1(a). The flow field in the headers affects the flow uniformity of the stack, which significantly impacts the stack’s performance and lifespan. This study aims to investigate the fluid flows in the stack headers of PEMFC and PEMWE. A specific objective of this study is to understand how two-phase flow (liquid water and gases) in the headers would impact the flow distribution inside the stacks. The pr

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Shetty, Reshma A., and Monika Sadananda. "Effect of Mentone^® on depression- and anxiety-like profiles and regional brain neurochemistry in the adolescent Wistar Kyoto rat, a putative model of endogenous depression." Indian Journal of Physiology and Pharmacology 66 (August 10, 2022): 103–10. http://dx.doi.org/10.25259/ijpp_464_2021.

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Objectives: Antidepressants, when prescribed to treat adolescent depression tend to induce adverse effects, including suicidal tendencies. This is because the adolescent brain circuitry is still maturing and is therefore extremely vulnerable. As such, the search is on for compounds for use in complementary/alternative medicine. Polyherbal formulations are widely used as therapeutic alternatives for the treatment of depression. Such formulations and plant extracts are being studied in adult rodent models using standard pharmacological parameters, but not much emphasis has been given to testing

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Jury, Mark R. "An Intercomparison of Observational, Reanalysis, Satellite, and Coupled Model Data on Mean Rainfall in the Caribbean." Journal of Hydrometeorology 10, no. 2 (2009): 413–30. http://dx.doi.org/10.1175/2008jhm1054.1.

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Abstract This study examines the spatial variability of mean annual rainfall in the Caribbean in the satellite era 1979–2000. Intercomparisons of gridded rainfall fields from conventional stations, satellite estimators, reanalysis products, and coupled general circulation models (CGCMs) are made, with a focus on the Antilles island chain and their land–sea transitions. The rainfall products are rated for their ability to capture a number of key features, including (i) topographically enhanced precipitation over the larger western Antilles islands of Cuba, Jamaica, Hispanola, and Puerto Rico; (

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Munawar, Hafiz Suliman, Siddra Qayyum, Fahim Ullah, and Samad Sepasgozar. "Big Data and Its Applications in Smart Real Estate and the Disaster Management Life Cycle: A Systematic Analysis." Big Data and Cognitive Computing 4, no. 2 (2020): 4. http://dx.doi.org/10.3390/bdcc4020004.

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Big data is the concept of enormous amounts of data being generated daily in different fields due to the increased use of technology and internet sources. Despite the various advancements and the hopes of better understanding, big data management and analysis remain a challenge, calling for more rigorous and detailed research, as well as the identifications of methods and ways in which big data could be tackled and put to good use. The existing research lacks in discussing and evaluating the pertinent tools and technologies to analyze big data in an efficient manner which calls for a comprehen

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Kimura, Masato, Takeshi Takaishi, and Yoshimi Tanaka. "What is the physical origin of the gradient flow structure of variational fracture models?" Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 382, no. 2277 (2024). http://dx.doi.org/10.1098/rsta.2023.0297.

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We investigate a physical characterization of the gradient flow structure of variational fracture models for brittle materials: a Griffith-type fracture model and an irreversible fracture phase field model. We derive the Griffith-type fracture model by assuming that the fracture energy in Griffith’s theory is an increasing function of the crack tip velocity. Such a velocity dependence of the fracture energy is typically observed in polymers. We also prove an energy dissipation identity of the Griffith-type fracture model, in other words, its gradient flow structure. On the other hand, the irre

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Prusty, Aurojyoti, and Amirtham Rajagopal. "Modeling fracture in brittle materials by higher-order phase field method using C¹ non-Sibsonian interpolants." Engineering Computations, August 2, 2023. http://dx.doi.org/10.1108/ec-12-2022-0735.

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PurposeThis study implements the fourth-order phase field method (PFM) for modeling fracture in brittle materials. The weak form of the fourth-order PFM requires C1 basis functions for the crack evolution scalar field in a finite element framework. To address this, non-Sibsonian type shape functions that are nonpolynomial types based on distance measures, are used in the context of natural neighbor shape functions. The capability and efficiency of this method are studied for modeling cracks.Design/methodology/approachThe weak form of the fourth-order PFM is derived from two governing equations

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Kebria, Mahyar Malekzade, and SeonHong Na. "A coupled phase‐field method (PFM) and thermo‐hydro‐mechanics (THM) based framework for analyzing saturated ice‐rich porous materials." International Journal for Numerical and Analytical Methods in Geomechanics, January 3, 2024. http://dx.doi.org/10.1002/nag.3685.

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AbstractThis study proposes a novel framework for ice‐rich saturated porous media using the phase‐field method (PFM) coupled with a thermo‐hydro‐mechanical (THM) formulation. By incorporating the PFM and THM approaches based on the continuum theory, we focus on the mechanical responses of fully saturated porous media under freeze‐thaw conditions. The phase transition between liquid water and crystalline ice can be explicitly expressed as captured by evaluating the internal energy and implementing thermal, mechanical, and hydraulic couplings at a diffused interface using PFM. Accurately modelin

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Dibua, Obehi G., Anil Yuksel, Nilabh K. Roy, Chee S. Foong, and Michael Cullinan. "Nanoparticle Sintering Model: Simulation and Calibration Against Experimental Data." Journal of Micro and Nano-Manufacturing 6, no. 4 (2018). http://dx.doi.org/10.1115/1.4041668.

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One of the limitations of commercially available metal additive manufacturing (AM) processes is the minimum feature size most processes can achieve. A proposed solution to bridge this gap is microscale selective laser sintering (μ-SLS). The advent of this process creates a need for models which are able to predict the structural properties of sintered parts. While there are currently a number of good SLS models, the majority of these models predict sintering as a melting process which is accurate for microparticles. However, when particles tend to the nanoscale, sintering becomes a diffusion p

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Flachberger, Wolfgang, Jiri Svoboda, Thomas Antretter, Manuel Petersmann, and Silvia Leitner. "Numerical treatment of reactive diffusion using the discontinuous Galerkin method." Continuum Mechanics and Thermodynamics, October 13, 2023. http://dx.doi.org/10.1007/s00161-023-01258-0.

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AbstractThis work presents a new finite element variational formulation for the numerical treatment of diffusional phase transformations using the discontinuous Galerkin method (DGM). Steep concentration and property gradients near phase boundaries require particular focus on a sound numerical treatment. There are different ways to tackle this problem ranging from (i) the well-known phase field method (PFM) (Biner et al. in Programming phase-field modeling, Springer, Berlin, 2017, Emmerich in The diffuse interface approach in materials science: thermodynamic concepts and applications of phase-

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Grose, Joshua, Obehi G. Dibua, Dipankar Behera, Chee Seng Foong, and Michael Cullinan. "Simulation and Property Characterization of Nanoparticle Thermal Conductivity for a Microscale Selective Laser Sintering System." Journal of Heat Transfer, September 29, 2022. http://dx.doi.org/10.1115/1.4055820.

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Abstract Current Additive Manufacturing (AM) technologies are typically limited by the minimum feature sizes of the parts they can produce. This issue is addressed by the microscale selective laser sintering system (µ-SLS), which is capable of building parts with single micrometer resolutions. Despite the resolution of the system, the minimum feature sizes producible using the µ-SLS tool are limited by unwanted heat dissipation through the particle bed during the sintering process. To address this unwanted heat flow, a particle scale thermal model is needed to characterize the thermal conducti

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Holl, Max Philipp, Andrew J. Archer, Svetlana V. Gurevich, Edgar Knobloch, Lukas Ophaus, and Uwe Thiele. "Localized states in passive and active phase-field-crystal models." IMA Journal of Applied Mathematics, July 9, 2021. http://dx.doi.org/10.1093/imamat/hxab025.

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Abstract The passive conserved Swift–Hohenberg equation (or phase-field-crystal [PFC] model) describes gradient dynamics of a single-order parameter field related to density. It provides a simple microscopic description of the thermodynamic transition between liquid and crystalline states. In addition to spatially extended periodic structures, the model describes a large variety of steady spatially localized structures. In appropriate bifurcation diagrams the corresponding solution branches exhibit characteristic slanted homoclinic snaking. In an active PFC model, encoding for instance the act

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Punke, Maik, Vidar Skogvoll, and Marco Salvalaglio. "Evaluation of the elastic field in phase‐field crystal simulations." PAMM, September 26, 2023. http://dx.doi.org/10.1002/pamm.202300213.

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AbstractThe phase‐field crystal model (PFC) describes crystal structures at diffusive timescales through a periodic order parameter representing the atomic density. One of its main features is that it naturally incorporates elastic and plastic deformation. To correctly interpret numerical simulation results or devise extensions related to the elasticity description, it is important to have direct access to the elastic field. In this work, we discuss its evaluation in classical PFC models based on the Swift–Hohenberg energy functional. We consider approaches where the stress field can be derive

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Benoit-Maréchal, Lucas, and Marco Salvalaglio. "Gradient elasticity in Swift-Hohenberg and phase-field crystal models." Modelling and Simulation in Materials Science and Engineering, April 24, 2024. http://dx.doi.org/10.1088/1361-651x/ad42bb.

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Abstract The Swift-Hohenberg (SH) and Phase-Field Crystal (PFC) models are minimal yet powerful approaches for studying phenomena such as pattern formation, collective order, and defects via smooth order parameters. They are based on a free-energy functional that inherently includes elasticity effects. This study addresses how gradient elasticity (GE), a theory that accounts for elasticity effects at microscopic scales by introducing additional characteristic lengths, is incorporated into SH and PFC models. After presenting the fundamentals of these theories and models, we first calculate the

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Burns, Duncan, Nikolas Provatas, and Martin Grant. "Phase field crystal models with applications to laser deposition: A review." Structural Dynamics 11, no. 1 (2024). http://dx.doi.org/10.1063/4.0000226.

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In this article, we address the application of phase field crystal (PFC) theory, a hybrid atomistic-continuum approach, for modeling nanostructure kinetics encountered in laser deposition. We first provide an overview of the PFC methodology, highlighting recent advances to incorporate phononic and heat transport mechanisms. To simulate laser heating, energy is deposited onto a number of polycrystalline, two-dimensional samples through the application of initial stochastic fluctuations. We first demonstrate the ability of the model to simulate plasticity and recrystallization events that follow

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Punke, Maik, Steven M. Wise, Axel Voigt, and Marco Salvalaglio. "Explicit temperature coupling in phase-field crystal models of solidification." Modelling and Simulation in Materials Science and Engineering, August 18, 2022. http://dx.doi.org/10.1088/1361-651x/ac8abd.

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Abstract We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the microscopic density field. We showcase the model capabilities via selected numerical investigations which focus on the prototypical growth of two-dimensional crystals from the melt, resulting in faceted shapes and dendrites. This work sets the grounds for a comprehensive mesoscale model of solidification including thermal expansion.

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Welland, M. J., K. D. Colins, N. Ofori-Opoku, A. A. Prudil, and E. S. Thomas. "Multiscale Mesoscale Modeling of Porosity Evolution in Oxide Fuels." Journal of Nuclear Engineering and Radiation Science 6, no. 1 (2019). http://dx.doi.org/10.1115/1.4044405.

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Abstract The behavior of fission gas, notably accommodation within intra- and intergranular bubbles, influences the macroscopic properties and overall performance of oxide fuels. This work discusses progress to capture key fission gas-related phenomena with modern mesoscale techniques: the interaction of grain growth and irradiation by a phase-field crystal (PFC) method; overpressurized intragranular bubble migration in a vacancy gradient by a linearized phase-field model; and intergranular bubble interlinkage and percolation by the included phase model (IPM). An outlook on the impact of these

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te Vrugt, Michael, Max Philipp Holl, Aron Koch, Raphael Wittkowski, and uwe thiele. "Derivation and analysis of a phase field crystal model for a mixture of active and passive particles." Modelling and Simulation in Materials Science and Engineering, July 29, 2022. http://dx.doi.org/10.1088/1361-651x/ac856a.

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Abstract We discuss an active phase field crystal (PFC) model that describes a mixture of active and passive particles. First, a microscopic derivation from dynamical density functional theory (DDFT) is presented that includes a systematic treatment of the relevant orientational degrees of freedom. Of particular interest is the construction of the nonlinear and coupling terms. This allows for interesting insights into the microscopic justification of phenomenological constructions used in PFC models for active particles and mixtures, the approximations required for obtaining them, and possible

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Li, Xinju, Xiaoping Guan, Rongtao Zhou, Ning Yang, and Mingyan Liu. "CFD Simulation of Gas Dispersion in a Stirred Tank of Dual Rushton Turbines." International Journal of Chemical Reactor Engineering 15, no. 4 (2017). http://dx.doi.org/10.1515/ijcre-2016-0221.

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Abstract3D Eulerian-Eulerian model was applied to simulate the gas-liquid two-phase flow in a stirred tank of dual Rushton turbines using computational fluid dynamics (CFD). The effects of two different bubble treatment methods (constant bubble sizevs. population balance model, PBM) and two different coalescence models (Luo modelvs. Zaichik model) on the prediction of liquid flow field, local gas holdup or bubble size distribution were studied. The results indicate that there is less difference between the predictions of liquid flow field and gas holdup using the above models, and the use of P

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Howard, Brian, David E. Haines, Atul Verma, et al. "Characterization of Phrenic Nerve Response to Pulsed Field Ablation." Circulation: Arrhythmia and Electrophysiology, June 2022. http://dx.doi.org/10.1161/circep.121.010127.

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Background: Phrenic nerve palsy is a well-known complication of cardiac ablation, resulting from the application of direct thermal energy. Emerging pulsed field ablation (PFA) may reduce the risk of phrenic nerve injury but has not been well characterized. Methods: Accelerometers and continuous pacing were used during PFA deliveries in a porcine model. Acute dose response was established in a first experimental phase with ascending PFA intensity delivered to the phrenic nerve (n=12). In a second phase, nerves were targeted with a single ablation level to observe the effect of repetitive ablati

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Pinomaa, Tatu, Matti Lindroos, Paul Jreidini, et al. "Multiscale analysis of crystalline defect formation in rapid solidification of pure aluminium and aluminium–copper alloys." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 380, no. 2217 (2022). http://dx.doi.org/10.1098/rsta.2020.0319.

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Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline orientation. As these defects critically affect the material’s mechanical properties and performance features, it is important to understand the defect formation mechanisms, and how they depend on the solidification conditions and alloying. To illuminate the formation mechanisms of the rapid solidification induced crystalline defects, we conduct a multiscale modellin

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"*V. S. Yessaulkov ." ""ON CHOOSING APPROPRIATE EQUATIONS FOR MATHENATICAL MODELING OF PROCESSES IN PCM-BASED ENERGY STORAGE SYSTEMS FOR VEHICLES"." Science and Technology of Kazakhstan, June 26, 2023, 129–36. http://dx.doi.org/10.48081/jfbh2786.

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"With regards to storing thermal energy, latent heat storage are the matter of growing attention over the past years due to their straightforward design, affordable production and maintenance costs, as well as universal applicability. The phase-change materials (PCM) are well-known for their widespread use in aforementioned systems primarily because of their high thermal storage density. Many studies concerning analysing and optimising the design of latent heat storage systems (LHHS) have been carried out in the last years. In relatively recent researches, different research teams have investi

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Momeni, Davood. "Position-dependent mass quantum systems and ADM formalism." SciPost Physics Proceedings, no. 4 (August 13, 2021). http://dx.doi.org/10.21468/scipostphysproc.4.009.

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The classical Einstein-Hilbert (EH) action for general relativity (GR) is shown to be formally analogous to the classical system with position-dependent mass (PDM) models. The analogy is developed and used to build the covariant classical Hamiltonian as well as defining an alternative phase portrait for GR. The set of associated Hamilton’s equations in the phase space is presented as a first-order system dual to the Einstein field equations. Following the principles of quantum mechanics, I build a canonical theory for the classical general. A fully consistent quantum Hamiltonian for GR is cons

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Lazzarini, Laura, Enzo Rotunno, Vincenzo Grillo, and Massimo Longo. "Determination of the atomic stacking sequence of Ge-Sb-Te nanowires by HAADF STEM." MRS Proceedings 1512 (2013). http://dx.doi.org/10.1557/opl.2012.1746.

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ABSTRACTThe reduction of the active cell size to the nanoscale is crucial for the improvement of the phase change memory devices (PCM) based on Ge-Sb-Te (GST) alloys. The self-assembly of Au catalyzed Ge1Sb2Te4 (GST-124) nanowires (NWs) has been achieved by metal organic chemical vapor deposition. The atomic arrangement of the NWs has been investigated and the stacking sequence has been identified, by combining the direct observation by High Angle Annular Dark Field (HAADF) imaging and simulations. It has been assessed that Ge and Sb atoms can randomly occupy the same sites in the crystal latt

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