Modelling and Simulation in Materials Science and Engineering最新文献_第4页

Accurate distances measures and machine learning of the texture-property relation for crystallographic textures represented by one-point statistics 单点统计表示的晶体纹理的精确距离测量和纹理-属性关系的机器学习

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-30 DOI: 10.1088/1361-651x/ad4c81

Tarek Iraki, Lukas Morand, Norbert Link, Stefan Sandfeld and Dirk Helm

{"title":"Accurate distances measures and machine learning of the texture-property relation for crystallographic textures represented by one-point statistics","authors":"Tarek Iraki, Lukas Morand, Norbert Link, Stefan Sandfeld and Dirk Helm","doi":"10.1088/1361-651x/ad4c81","DOIUrl":"https://doi.org/10.1088/1361-651x/ad4c81","url":null,"abstract":"The crystallographic texture of metallic materials is a key microstructural feature that is responsible for the anisotropic behavior, e.g. important in forming operations. In materials science, crystallographic texture is commonly described by the orientation distribution function, which is defined as the probability density function of the orientations of the monocrystal grains conforming a polycrystalline material. For representing the orientation distribution function, there are several approaches such as using generalized spherical harmonics, orientation histograms, and pole figure images. Measuring distances between crystallographic textures is essential for any task that requires assessing texture similarities, e.g. to guide forming processes. Therefore, we introduce novel distance measures based on (i) the Earth Movers Distance that takes into account local distance information encoded in histogram-based texture representations and (ii) a distance measure based on pole figure images. For this purpose, we evaluate and compare existing distance measures for selected use-cases. The present study gives insights into advantages and drawbacks of using certain texture representations and distance measures with emphasis on applications in materials design and optimal process control.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"32 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Micro-scale study of microcapsule cracking performance based on XFEM and fluid cavity model 基于 XFEM 和流体空腔模型的微胶囊开裂性能微尺度研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-29 DOI: 10.1088/1361-651x/ad4d0c

Ruotong Wang, Yaqiong Fan, Huiyang Huang and Hua Huang

引用次数: 0

Identifying sub-cascades from the primary damage state of collision cascades 从碰撞级联的主要损坏状态识别子级联

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-28 DOI: 10.1088/1361-651x/ad4b4b

Utkarsh Bhardwaj and Manoj Warrier

{"title":"Identifying sub-cascades from the primary damage state of collision cascades","authors":"Utkarsh Bhardwaj and Manoj Warrier","doi":"10.1088/1361-651x/ad4b4b","DOIUrl":"https://doi.org/10.1088/1361-651x/ad4b4b","url":null,"abstract":"The morphology of a collision cascade is an important aspect in understanding the formation of defects and their distribution. While the number of sub-cascades is an essential parameter to describe the cascade morphology, the methods to compute this parameter are limited. We present a method to compute the number of sub-cascades from the primary damage state of the collision cascade. Existing methods analyze peak damage state or the end of ballistic phase to compute the number of sub-cascades which is not always available in collision cascade databases. We use density based clustering algorithm from unsupervised machine learning domain to identify the sub-cascades from the primary damage state. To validate the results of our method we first carry out a parameter sensitivity study of the existing algorithms. The study shows that the results are sensitive to input parameters and the choice of the time-frame analyzed. On a database of 100 collision cascades in W, we show that the method we propose, which analyzes primary damage state to predict number of sub-cascades, is in good agreement with the existing method that works on the peak state. We also show that the number of sub-cascades found with different parameters can be used to classify and group together the cascades that have similar time-evolution and fragmentation. It is seen that the number of SIA and vacancies, % defects in clusters and volume of the cascade, decrease with increase in the number of sub-cascades.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"18 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141169714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy 快速凝固微结构在镁合金添加剂制造中的出现

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-13 DOI: 10.1088/1361-651x/ad4576

Damien Tourret, Rouhollah Tavakoli, Adrian D Boccardo, Ahmed K Boukellal, Muzi Li and Jon Molina-Aldareguia

{"title":"Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy","authors":"Damien Tourret, Rouhollah Tavakoli, Adrian D Boccardo, Ahmed K Boukellal, Muzi Li and Jon Molina-Aldareguia","doi":"10.1088/1361-651x/ad4576","DOIUrl":"https://doi.org/10.1088/1361-651x/ad4576","url":null,"abstract":"Bioresorbable Mg-based alloys with low density, low elastic modulus, and excellent biocompatibility are outstanding candidates for temporary orthopedic implants. Coincidentally, metal additive manufacturing (AM) is disrupting the biomedical sector by providing fast access to patient-customized implants. Due to the high cooling rates associated with fusion-based AM techniques, they are often described as rapid solidification processes. However, conclusive observations of rapid solidification in metal AM—attested by drastic microstructural changes induced by solute trapping, kinetic undercooling, or morphological transitions of the solid-liquid interface—are scarce. Here we study the formation of banded microstructures during laser powder-bed fusion (LPBF) of a biomedical-grade Magnesium-rare earth alloy, combining advanced characterization and state-of-the-art thermal and phase-field modeling. Our experiments unambiguously identify microstructures as the result of an oscillatory banding instability known from other rapid solidification processes. Our simulations confirm that LPBF-relevant solidification conditions strongly promote the development of banded microstructures in a Mg–Nd alloy. Simulations also allow us to peer into the sub-micrometer nanosecond-scale details of the solid–liquid interface evolution giving rise to the distinctive banded patterns. Since rapidly solidified Mg alloys may exhibit significantly different mechanical and corrosion response compared to their cast counterparts, the ability to predict the emergence of rapid solidification microstructures (and to correlate them with local solidification conditions) may open new pathways for the design of bioresorbable orthopedic implants, not only fitted geometrically to each patient, but also optimized with locally-tuned mechanical and corrosion properties.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"108 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140941986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A GPU based accelerated solver for simulation of heat transfer during metal casting process 基于 GPU 的加速求解器，用于模拟金属铸造过程中的热传递

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-13 DOI: 10.1088/1361-651x/ad4406

Rahul Jayakumar, T P D Rajan and Sivaraman Savithri

{"title":"A GPU based accelerated solver for simulation of heat transfer during metal casting process","authors":"Rahul Jayakumar, T P D Rajan and Sivaraman Savithri","doi":"10.1088/1361-651x/ad4406","DOIUrl":"https://doi.org/10.1088/1361-651x/ad4406","url":null,"abstract":"The metal casting process, which is one of the key drivers of the manufacturing industry, involves several physical phenomena occurring simultaneously like fluid flow, phase change, and heat transfer which affect the casting yield and quality. Casting process modeling involves numerical modeling of these phenomena on a computer. In recent decades, this has become an inevitable tool for foundry engineers to make defect-free castings. To expedite computational time graphics processing units (GPUs) are being increasingly used in the numerical modeling of heat transfer and fluid flow. Initially, in this work a CPU based implicit solver code is developed for solving the 3D unsteady energy equation including phase change numerically using finite volume method which predicts the thermal profile during solidification in the metal casting process in a completely filled mold. To address the computational bottleneck, which is identified as the linear algebraic solver based on the bi-conjugate gradient stabilized method, a GPU-based code is developed using Compute Unified Device Architecture toolkit and was implemented on the GPU. The CPU and GPU based codes are then validated against a commercial casting simulation code FLOW-3D CAST® for a simple casting part and against in-house experimental results for gravity die casting of a simple geometry. Parallel performance is analyzed for grid sizes ranging from 10 × 10 × 10 to 210 × 210 × 210 and for three time-step sizes. The performance of the GPU code based on occupancy and throughput is also investigated. The GPU code exhibits a maximum speedup of 308× compared to the CPU code for a grid size of 210 × 210 × 210 and a time-step size of 2 s.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"26 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140935704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modeling and simulation of grain growth for FGH96 superalloy using a developed cellular automaton model 利用开发的细胞自动机模型对 FGH96 超合金的晶粒生长进行建模和模拟

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-12 DOI: 10.1088/1361-651x/ad4405

Yanhui Yang, Boyan Zhang, Xiuquan Chen, Xiaoxuan Wang and Jingshi Sun

{"title":"Modeling and simulation of grain growth for FGH96 superalloy using a developed cellular automaton model","authors":"Yanhui Yang, Boyan Zhang, Xiuquan Chen, Xiaoxuan Wang and Jingshi Sun","doi":"10.1088/1361-651x/ad4405","DOIUrl":"https://doi.org/10.1088/1361-651x/ad4405","url":null,"abstract":"Through heat treatment experiments and numerical simulations, the effects of the heating temperature (1313–1423 K) and holding time (10–240 min) on the grain growth behavior of the extruded FGH96 alloy were investigated. A two-dimensional cellular automata (CA) model that considered the dissolution of the γ′ phase over time and the distribution characteristics with different sizes was developed to explore the grain growth behavior above the γ′ phase over-solution temperature (1423 K) and below the γ′ sub-solution temperature (1383 K), respectively. The results showed that the rate of grain growth of FGH96 alloy was obviously enhanced when the heating temperature exceeded 1363 K, which was mainly related to the dissolution of the γ′ phase, and the grain growth of FGH96 alloy mainly occurred during the initial stage of insulation. The grain growth model of the extruded FHG96 alloy could accurately predict the grain growth behavior, and the simulation results were in good agreement with the experimental results at over-solution temperature or sub-solution temperature. The effects of volume fraction and radius of γ′ phase on the grain growth behavior of FGH96 alloy were studied by simulating the grain growth behavior of FGH96 alloy under different sizes and volume fractions of γ′ phase. The results follow the Zener relation, and the coefficient n in the Zener relation was determined by fitting the simulation results.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"62 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140930981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dynamics of stress propagation in anharmonic crystals: MD simulations 非谐波晶体中的应力传播动力学：MD 模拟

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-12 DOI: 10.1088/1361-651x/ad4575

Zbigniew Kozioł

{"title":"Dynamics of stress propagation in anharmonic crystals: MD simulations","authors":"Zbigniew Kozioł","doi":"10.1088/1361-651x/ad4575","DOIUrl":"https://doi.org/10.1088/1361-651x/ad4575","url":null,"abstract":"Anharmonic inter-atomic potential , n > 1, has been used in molecular dynamics (MD) simulations of stress dynamics of FCC oriented crystal. The model of the chain of masses and springs is found as a convenient and accurate description of simulation results, with masses representing the crystallographic planes. The dynamics of oscillations of two planes is found analytically to be given by Euler’s beta functions, and its scaling with non-linearity parameter and amplitude of oscillations, or applied shear pressure is discussed on examples of time dependencies of displacements, velocities, and forces acting on masses (planes). The dynamics of stress penetration from the surface of the sample with multiply-planes (an anharmonic crystal) towards its interior is confirmed to be given exactly as a series of Bessel functions, when n = 2 (Schrödinger and Pater solutions). When n 2 the stress dynamics (wave propagation) in bulk material remains qualitatively of the same nature as in the harmonic case. In particular, results suggest that the quasi-linear relationship between frequency and the wave number is preserved. The speed of the transverse sound component, dependent on sound wave amplitude, is found to be a strongly decreasing function of n. The results are useful in the analysis of any MD simulations under pressure, as they help to understand the dynamics of pressure retarded effects, as well as help design the proper methodology of performing MD simulations in cases such as, for instance, studies of the dynamics of dislocations.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"103 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140931264","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds RE2O3（RE = Y、Gd、Ho、Lu）化合物红外介电性能的声波起源

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-12 DOI: 10.1088/1361-651x/ad461e

Yixiu Luo, Juan Wang, Luchao Sun and Jingyang Wang

{"title":"Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds","authors":"Yixiu Luo, Juan Wang, Luchao Sun and Jingyang Wang","doi":"10.1088/1361-651x/ad461e","DOIUrl":"https://doi.org/10.1088/1361-651x/ad461e","url":null,"abstract":"Understanding the phononic origin of the infrared (IR) dielectric properties of yttria (Y2O3) and other rare-earth sesquioxides (RE2O3) is a fundamental task in the search of appropriate RE2O3 materials that serve particular IR optical applications. We herein investigate the IR dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) using density functional theory-based phonon calculations and Lorentz oscillator model. The abundant IR-active optical phonon modes that are available for effective absorption of photons result in high reflectance of RE2O3, among which four IR-active modes originated from large distortions of REO6 octahedra are found to contribute dominantly to the phonon dielectric constants. Particularly, the present calculation method by considering one-phonon absorption process is demonstrated with good reliability in predicting the IR dielectric parameters of RE2O3 at the far-IR as well as the vicinity of mid-IR region, and the potential cutoff frequency/wavelength of its applicability is disclosed as characterized by the maximum frequency of IR-active longitudinal phonon modes. The results deepen the understanding on IR dielectric properties of RE2O3, and aid the computational design of materials with appropriate IR properties.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"156 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140931274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Direct integration of measured viscoelastic relaxation data in time-domain finite element simulations 时域有限元模拟中粘弹性弛豫测量数据的直接整合

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-10 DOI: 10.1088/1361-651x/ad44bd

Eric Abercrombie, J Gregory McDaniel

引用次数: 0

Artificial neural network-based approach for prediction of nanomechanical properties of anodic coating on additively manufactured Al–10Si–Mg alloy 基于人工神经网络的铝-10Si-镁合金阳极涂层纳米力学性能预测方法

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-09 DOI: 10.1088/1361-651x/ad4407

Rahul Ghosh, Bhavana Sahu, Arjun Dey, Hari Krishna Thota, Karabi Das

{"title":"Artificial neural network-based approach for prediction of nanomechanical properties of anodic coating on additively manufactured Al–10Si–Mg alloy","authors":"Rahul Ghosh, Bhavana Sahu, Arjun Dey, Hari Krishna Thota, Karabi Das","doi":"10.1088/1361-651x/ad4407","DOIUrl":"https://doi.org/10.1088/1361-651x/ad4407","url":null,"abstract":"Nowadays, anodic coating on additively manufactured (AM) or 3D printed Al–10Si–Mg alloy are used for various components in spacecraft such as antenna feeds, wave guides, structural brackets, collimators, thermal radiators etc. In this study, artificial neural network (ANN) and power law-based models are developed from experimental nanoindentation data for predicting elastic modulus and hardness of anodized AM Al–10Si–Mg at any desired loads. Data from nanoindentation experiments conducted on plan- and cross-sections of anodized coating on AM Al–10Si–Mg alloy was considered for modeling. Apart from nanomechanical properties, load and displacement curves were predicted using Python software from ANN and the Power law model of nanoindentation. It is observed that the ANN model of 50 mN nanoindentation experimental data can accurately predict the loading pattern at any desired load below 50 mN. Elastic modulus and hardness of anodized AM Al–10Si–Mg computed from ANN and the power law model of the unloading curve are also comparable with the values obtained from Weibull distribution analysis reported elsewhere. The derived models were also used to predict nanomechanical properties at 25 and 35 mN, for which no experimental data was available. The computed hardness of plan section of the anodic coating is 3.99 and 4.02 GPa for 25 and 35 mN, respectively. The computed hardness of cross-section of the anodic coating of is 7.16 and 6.61 GPa for 25 and 35 mN, respectively. Thus, the ANN and Power law model of nanoindentation can predict elastic modulus and hardness at different loads by conducting the minimum number of experiments. The novel approach to predict nanomechanical properties using ANN resulted in determining realistic and design specific data on hardness and modulus of the anodized coating on AM Al–10Si–Mg alloy.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"156 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140930983","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0