Modelling and Simulation in Materials Science and Engineering最新文献_第5页

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

Size effects on spinodal decomposition 尺寸对旋光分解的影响

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/ad4408

George Petsos

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Reply to comment on ‘Composition-based aluminum alloy selection using an artificial neural network’ 对 "利用人工神经网络选择基于成分的铝合金 "评论的回复

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-08 DOI: 10.1088/1361-651x/ad4574

Jaka Fajar Fatriansyah, Raihan Kenji Rizqillah, Iping Suhariadi, Andreas Federico, Ade Kurniawan

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Comment on ‘Composition-based aluminum alloy selection using an artificial neural network’ 关于 "利用人工神经网络进行基于成分的铝合金选择 "的评论

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-08 DOI: 10.1088/1361-651x/ad4573

Russell Wanhill

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Gradient elasticity in Swift–Hohenberg and phase-field crystal models 斯威夫特-霍恩伯格和相场晶体模型中的梯度弹性

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-08 DOI: 10.1088/1361-651x/ad42bb

Lucas Benoit-Maréchal, Marco Salvalaglio

{"title":"Gradient elasticity in Swift–Hohenberg and phase-field crystal models","authors":"Lucas Benoit-Maréchal, Marco Salvalaglio","doi":"10.1088/1361-651x/ad42bb","DOIUrl":"https://doi.org/10.1088/1361-651x/ad42bb","url":null,"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 characteristic lengths for various lattice symmetries in an approximated setting. We then discuss numerical simulations of stress fields at dislocations and comparisons with analytic solutions within first and second strain-gradient elasticity. Effective GE characteristic lengths for the elastic fields induced by dislocations are found to depend on the free-energy parameters in the same manner as the phase correlation length, thus unveiling how they change with the quenching depth. The findings presented in this study enable a thorough discussion and analysis of small-scale elasticity effects in pattern formation and crystalline systems using SH and PFC models and, importantly, complete the elasticity analysis therein. Additionally, we provide a microscopic foundation for GE in the context of order-disorder phase transitions.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"65 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140930990","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}

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The effect of geometrical parameters on dimensional deviation in LPBF produced TPMS lattices: a numerical simulation based study 几何参数对 LPBF 生产的 TPMS 晶格尺寸偏差的影响：基于数值模拟的研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-04-16 DOI: 10.1088/1361-651x/ad3a00

Orhan Gülcan, Kadir Günaydın, Aykut Tamer

{"title":"The effect of geometrical parameters on dimensional deviation in LPBF produced TPMS lattices: a numerical simulation based study","authors":"Orhan Gülcan, Kadir Günaydın, Aykut Tamer","doi":"10.1088/1361-651x/ad3a00","DOIUrl":"https://doi.org/10.1088/1361-651x/ad3a00","url":null,"abstract":"Triply periodic minimal surface (TPMS) lattices have drawn great attention both in academic and industrial perspective due to their outstanding mechanical behaviours. Additive manufacturing (AM) modalities enable the production of these lattices very easily. However, dimensional inaccuracy is still one of the problems that AM still faces with. Manufacturing of these lattices with AM modalities, then measuring the critical dimensions and making design changes accordingly is a costly process. Therefore, it is necessary to predict the dimensional deviation of TPMS lattices before print is a key topic. This study focused on prediction of dimensional deviation of laser powder bed fusion (LPBF) produced gyroid, diamond, primitive, IWP and Fisher-Koch lattices by using thermomechanical simulations. TPMS type, unit cell size, volume fraction, functional grading and part orientation were selected as design variables. Results showed that all the design inputs have effects on dimensional accuracy of LPBF produced parts and TPMS type has the most critical factor. Based on analysis of variance analysis, an optimum lattice configuration was proposed to obtain the lowest dimensional deviation after LPBF build.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"39 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140614094","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

Do we really need machine learning interatomic potentials for modeling amorphous metal oxides? Case study on amorphous alumina by recycling an existing ab initio database 我们真的需要机器学习原子间势来模拟非晶态金属氧化物吗？通过再利用现有的 ab initio 数据库对无定形氧化铝进行案例研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-04-16 DOI: 10.1088/1361-651x/ad39ff

Simon Gramatte, Vladyslav Turlo, Olivier Politano

{"title":"Do we really need machine learning interatomic potentials for modeling amorphous metal oxides? Case study on amorphous alumina by recycling an existing ab initio database","authors":"Simon Gramatte, Vladyslav Turlo, Olivier Politano","doi":"10.1088/1361-651x/ad39ff","DOIUrl":"https://doi.org/10.1088/1361-651x/ad39ff","url":null,"abstract":"In this study, we critically evaluate the performance of various interatomic potentials/force fields against a benchmark <italic toggle=\"yes\">ab initio</italic> database for bulk amorphous alumina. The interatomic potentials tested in this work include all major fixed charge and variable charge models developed to date for alumina. Additionally, we introduce a novel machine learning interatomic potential constructed using the NequIP framework based on graph neural networks. Our findings reveal that the fixed-charge potential developed by Matsui and coworkers offers the most optimal balance between computational efficiency and agreement with <italic toggle=\"yes\">ab initio</italic> data for stoichiometric alumina. Such balance cannot be provided by machine learning potentials when comparing performance with Matsui potential on the same computing infrastructure using a single Graphical Processing Unit. For non-stoichiometric alumina, the variable charge potentials, in particular ReaxFF, exhibit an impressive concordance with density functional theory calculations. However, our NequIP potentials trained on a small fraction of the <italic toggle=\"yes\">ab initio</italic> database easily surpass ReaxFF in terms of both accuracy and computational performance. This is achieved without large overhead in terms of potential fitting and fine-tuning, often associated with the classical potential development process as well as training of standard deep neural network potentials, thus advocating for the use of data-efficient machine learning potentials like NequIP for complex cases of non-stoichiometric amorphous oxides.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"20 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140614117","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

Applied electric field to repair metal defects and accelerate dehydrogenation 应用电场修复金属缺陷并加速脱氢反应

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-03-08 DOI: 10.1088/1361-651x/ad2d67

Yunpeng Gao, Xiangguo Zeng, Minghua Chi

{"title":"Applied electric field to repair metal defects and accelerate dehydrogenation","authors":"Yunpeng Gao, Xiangguo Zeng, Minghua Chi","doi":"10.1088/1361-651x/ad2d67","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2d67","url":null,"abstract":"Repairing metal micro-defects at the atomic level is very challenging due to their random dispersion and difficulty in identification. At the same time, the interaction of hydrogen with metal may cause hydrogen damage or embrittlement, endangering structural safety. As a result, it is critical to speed up the dehydrogenation of hydrogen-containing materials. The applied electric field can repair the vacancy defects of the material and accelerate the dehydrogenation of the hydrogen-containing metal. The influence of the external environment on the diffusion coefficient of hydrogen in polycrystalline metals was researched using molecular dynamics in this article, and the mechanism of hydrogen diffusion was investigated. Simultaneously, the mechanical characteristics of Fe3Cr alloy were compared during typical heat treatment and electrical treatment. The effect of temperature, electric field strength, and electric field direction on the diffusion coefficient was investigated using orthogonal test analysis. The results demonstrate that temperature and electric field strength have a significant impact on the diffusion coefficient. The atom vibrates violently as the temperature rises, breaking past the diffusion barrier and completing the atomic transition. The addition of the electric field adds extra free energy, decreases the atom’s activation energy, and ultimately enhances the atom’s diffusion coefficient. The repair impact of vacancy defects under electrical treatment is superior to that of typical annealing treatment for polycrystalline Fe3Cr alloy. The electric field can cause the dislocation to migrate, increasing the metal’s toughness and plasticity. This research serves as a useful reference for the electrical treatment of metal materials and offers a method for the quick dehydrogenation of hydrogen-containing materials.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"158 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140314160","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

First-principles study on the effect of point defects on the magnetic new mechanism and optical properties of the GaN:Be/Mg/Ca system 点缺陷对 GaN:Be/Mg/Ca 系统磁新机制和光学特性影响的第一性原理研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-03-08 DOI: 10.1088/1361-651x/ad2d69

Qingyu Hou, Mude Qi, Cong Li

{"title":"First-principles study on the effect of point defects on the magnetic new mechanism and optical properties of the GaN:Be/Mg/Ca system","authors":"Qingyu Hou, Mude Qi, Cong Li","doi":"10.1088/1361-651x/ad2d69","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2d69","url":null,"abstract":"The new magnetic mechanism and optical properties of Ga vacancies and Hi interstitial in the GaN: Be/Mg/Ca system have not been fully understood, and the use of first principles can solve this problem. The effect of point defects on the magnetic mechanism and optical properties of the GaN: Be/Mg/Ca system was investigated using the first nature principle of the hybridized generalized HSE06 method. Results show that all doped systems have N2− ions in addition to N3− ions, and N2− ions have the dual property of itinerant electrons in the off-domain (donor) and of local electrons (acceptor). The magnetism of magnetic doped systems is generated by the hybrid coupling of Ga4s and N2− 2p states. In comparison with the Ga34MN36 (M = Be/Ca) system, the magnetic moments of Ga34MHiN36 (M = Be/Ca) system are reduced after doping with Hi interstitial. The magnetic properties of the Ga34MgN36 system can be regulated by the presence or absence of Hi interstitial, which is advantageous as a magnetic switch. The absorption spectral distribution of the Ga34MgHiN36 system extends to the mid-infrared optical region. This material has some reference value as infrared thermophotovoltaic cells, infrared photodetectors, or infrared semiconductor lasers.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"30 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140314317","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

Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb 用于静态和动态研究 bcc Nb 中螺钉位错的力矩张量势能

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-03-08 DOI: 10.1088/1361-651x/ad2d68

Nikolay Zotov, Konstantin Gubaev, Julian Wörner, Blazej Grabowski

{"title":"Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb","authors":"Nikolay Zotov, Konstantin Gubaev, Julian Wörner, Blazej Grabowski","doi":"10.1088/1361-651x/ad2d68","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2d68","url":null,"abstract":"A new machine-learning interatomic potential, specifically a moment tensor potential (MTP), is developed for the study of screw-dislocation properties in body-centered-cubic (bcc) Nb in the thermally- and stress-assisted temperature regime. Importantly, configurations with straight screw dislocations and with kink pairs are included in the training set. The resulting MTP reproduces with near density-functional theory (DFT) accuracy a broad range of physical properties of bcc Nb, in particular, the Peierls barrier and the compact screw-dislocation core structure. Moreover, it accurately reproduces the energy of the easy core and the twinning-anti-twinning asymmetry of the critical resolved shear stress (CRSS). Thereby, the developed MTP enables large-scale molecular dynamics simulations with near DFT accuracy of properties such as for example the Peierls stress, the critical waiting time for the onset of screw dislocation movement, atomic trajectories of screw dislocation migration, as well as the temperature dependence of the CRSS. A critical assessment of previous results obtained with classical embedded atom method potentials thus becomes possible.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"33 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140314165","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