Computational Materials Science最新文献

Study of ReaxFF molecular dynamics simulation about chemical reactions mechanisms of magnesium-aluminium spinel polishing

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-12-01 DOI: 10.1016/j.commatsci.2024.113569

Tianchen Zhao , Jiahong Ruan , Hongyu Chen , Kaiping Feng , Luguang Guo , Binghai Lyu

{"title":"Study of ReaxFF molecular dynamics simulation about chemical reactions mechanisms of magnesium-aluminium spinel polishing","authors":"Tianchen Zhao , Jiahong Ruan , Hongyu Chen , Kaiping Feng , Luguang Guo , Binghai Lyu","doi":"10.1016/j.commatsci.2024.113569","DOIUrl":"10.1016/j.commatsci.2024.113569","url":null,"abstract":"<div><div>Chemical mechanical polishing (CMP) is the predominant method for finishing hard and brittle materials that are challenging to machine. We proposed replacing the soft polishing pads used in traditional CMP with hard ceramic plate to offer rigid support for polishing magnesia-alumina spinel (MgAl<sub>2</sub>O<sub>4</sub>) and to achieve better flatness. However, the chemical reaction mechanisms occurring during the process remain unclear. In this study, we employed ReaxFF molecular dynamics (MD) simulations to investigate the chemical reaction mechanisms between MgAl<sub>2</sub>O<sub>4</sub> and the polishing slurries (ethylene glycol, ethylenediamine, hydrogen peroxide, water) during the polishing process. We found that reactions mostly involved –OH chemisorption. Ethylenediamine (C<sub>2</sub>H<sub>8</sub>N<sub>2</sub>) slurries had the lowest bond order of reactant cations (Ct) with −O and the highest ethylene glycol ((CH<sub>2</sub>OH)<sub>2</sub>) Ct-O bonds. Al-O bonds were more common than Mg-O bonds in all slurries. C<sub>2</sub>H<sub>8</sub>N<sub>2</sub> slurry had the lowest bond energies, aiding material removal. Higher slurry concentrations increased reactant bonding and lowered bond energy, with polishing pressure having minimal effect. Our results clarify the atomic-level chemical mechanisms of MgAl<sub>2</sub>O<sub>4</sub> polishing. This provides a valuable approach for designing chemically reactive polishing slurries and offers theoretical support for the efficient removal of MgAl<sub>2</sub>O<sub>4</sub> materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"248 ","pages":"Article 113569"},"PeriodicalIF":3.1,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757637","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Ab initio study of the laser-induced ultrafast spin dynamics on Ni4@C40H34 carbon cross

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-11-30 DOI: 10.1016/j.commatsci.2024.113547

Mohamed Barhoumi , Jing Liu , Wolfgang Hübner , Georgios Lefkidis

{"title":"Ab initio study of the laser-induced ultrafast spin dynamics on Ni4@C40H34 carbon cross","authors":"Mohamed Barhoumi , Jing Liu , Wolfgang Hübner , Georgios Lefkidis","doi":"10.1016/j.commatsci.2024.113547","DOIUrl":"10.1016/j.commatsci.2024.113547","url":null,"abstract":"<div><div>Miniaturizing magnetic logic is a significant challenge in spintronics. Magnetic molecules, with their complex properties, play a central role in this area. They offer encouraging prospects for today’s and future nanoscale magnetic applications. Here, we suggest a carbon cross system for spin-based logic operability with emphasis on laser-induced spin manipulation across carbon nodes. Using the spin density of the nickels, we accomplish six spin-transfer as well as several local-spin flip processes. All the spin dynamics scenarios can be accomplished in the subpicosecond regime. Varying the strength of the magnetic field can considerably alter the local spin-flip scenarios, while leaving the global spin-transfer processes mostly unchanged. Building all-spin-based functionality can be done with increased speed due to the controllable spin-transfer and spin-flip-transfer scenarios. Furthermore, reversible logic operability leads to reduced power consumption. Here, the reversed spin-transfer processes can be accomplished both with different and the same laser pulses. The impact of the angles of incidence of the laser pulse on the spin dynamics processes is examined. The whole spin dynamics is realized within the subpicosecond domain. The findings of our study offer important knowledge and new understanding on how to successfully control spin dynamics processes on microscopic molecular systems in order to attain a particular logic operation.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"248 ","pages":"Article 113547"},"PeriodicalIF":3.1,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Prediction of TMCCs@MoS2 heterostructures with homogeneous surface terminations as promising anodes for sodium and potassium ion batteries

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-11-30 DOI: 10.1016/j.commatsci.2024.113568

Yuxuan Hou, Haoliang Liu, Qin Jiang, Sateng Li, Kai Wu, Yonghong Cheng, Bing Xiao

{"title":"Prediction of TMCCs@MoS2 heterostructures with homogeneous surface terminations as promising anodes for sodium and potassium ion batteries","authors":"Yuxuan Hou, Haoliang Liu, Qin Jiang, Sateng Li, Kai Wu, Yonghong Cheng, Bing Xiao","doi":"10.1016/j.commatsci.2024.113568","DOIUrl":"10.1016/j.commatsci.2024.113568","url":null,"abstract":"<div><div>The construction of the novel van der Waals TMCC//MoS<sub>2</sub> and surface anchored TMCC⊥MoS<sub>2</sub> heterostructures for their potential applications as anodes in alkaline metal ion batteries is investigated employing the first-principles calculations. We predict that the parallel (Nb<sub>2</sub>S<sub>2</sub>C//MoS<sub>2</sub> and Ta<sub>2</sub>S<sub>2</sub>C//MoS<sub>2</sub>) and anchored (Nb<sub>2</sub>S<sub>2</sub>C⊥MoS<sub>2</sub> and Ta<sub>2</sub>S<sub>2</sub>C⊥MoS<sub>2</sub>) heterostructures are thermodynamically and thermally stable, and all heterostructures show metallic like electronic band dispersions at Fermi level. The electrochemical energy storage performance of those heterostructures is characterized by calculating the theoretical capacities, open circuit voltages and ion diffusion barrier heights for Li, Na and K absorbates. The predicted total capacities of parallel and anchored TMCC@MoS<sub>2</sub> for LIB, SIB and PIB are in a range from 134 mAh/g to 334 mAh/g, while the obtained mean OCVs are situated between 0.40 V and 0.60 V. For those favorable migration pathways, the diffusion energy barrier heights are found to be in a range from 0.10 eV to 0.60 eV for alkaline metal ions. Notably, TMCC@MoS<sub>2</sub> heterostructures show promising electrochemical performance in terms of their relatively high theoretical capacities for the use as anodes in SIB (130 mAh/g–270 mAh/g) and PIB (134 mAh/g–198 mAh/g).</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"248 ","pages":"Article 113568"},"PeriodicalIF":3.1,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142746096","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Pitfalls of exchange–correlation functionals in description of magnetism: Cautionary tale of the FeRh alloy

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-11-30 DOI: 10.1016/j.commatsci.2024.113561

Shishir Kumar Pandey , Saikat Debnath , Zhanghao Zhouyin , Qiangqiang Gu

{"title":"Pitfalls of exchange–correlation functionals in description of magnetism: Cautionary tale of the FeRh alloy","authors":"Shishir Kumar Pandey , Saikat Debnath , Zhanghao Zhouyin , Qiangqiang Gu","doi":"10.1016/j.commatsci.2024.113561","DOIUrl":"10.1016/j.commatsci.2024.113561","url":null,"abstract":"<div><div>The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled <span><math><mi>d</mi></math></span>-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past. Here, we have investigated the performance of various exchange–correlation (XC) functionals within the DFT formalism for this challenging binary alloy. We have employed Local Density Approximation (LDA), various Generalized Gradient Approximations (GGAs), and newly developed Strongly Constrained and Appropriately Normed (SCAN) meta-GGA functional. Our results show the limitations of any single functional in capturing the intricate interplay of structural, electronic, and magnetic properties in FeRh. While SCAN can accurately describe some magnetic features and phonon dispersion, it significantly overestimates the Fe-Fe magnetic interactions, leading to an unreasonable magnetic ordering temperature. Conversely, the Perdew–Burke–Ernzerhof (PBE) GGA exhibits the opposite behavior. These findings highlight the challenges in simulating materials with partially filled <span><math><mi>d</mi></math></span>-shells using DFT, underscoring the crucial need for developing a versatile XC functional that can effectively account for the multifaceted nature of such systems.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"248 ","pages":"Article 113561"},"PeriodicalIF":3.1,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757636","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Energetic and structural stability of vacancy clusters in Al under external stress conditions

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-11-30 DOI: 10.1016/j.commatsci.2024.113562

Yuan-Ye Zhang , Xiang-Shan Kong , Guo-Zheng Feng , L. Chen , Cunsheng Zhang , Guoqun Zhao

{"title":"Energetic and structural stability of vacancy clusters in Al under external stress conditions","authors":"Yuan-Ye Zhang , Xiang-Shan Kong , Guo-Zheng Feng , L. Chen , Cunsheng Zhang , Guoqun Zhao","doi":"10.1016/j.commatsci.2024.113562","DOIUrl":"10.1016/j.commatsci.2024.113562","url":null,"abstract":"<div><div>In this study, we investigated the structural stability and energetic behavior of void-type, plate-like, and stacking fault tetrahedra (SFT) vacancy clusters in Al under varying tensile and compressive stress conditions. Our results demonstrate that void-type and plate-like clusters maintain their structures under tensile stress, which energetically favors the aggregation and growth of isolated vacancies. However, compressive stress induces structural transitions in these clusters, reducing their stability. In contrast, SFT clusters retain their characteristic configuration under both tensile and compressive stress. While compressive stress promotes SFT formation and growth, tensile stress hinders vacancy aggregation, making SFTs less stable under tension. Comparatively, SFT clusters are the most stable under compressive stress, while void-type clusters become the most stable under high tensile stress. These findings provide critical insights into the stress-dependent behavior of vacancy clusters, with implications for defect engineering in materials subjected to external stress, offering a deeper understanding of vacancy cluster stability and growth mechanisms across different stress regimes.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"248 ","pages":"Article 113562"},"PeriodicalIF":3.1,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142746673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 for the influence of ion vacancies on the doped Cr3+ and transition dipole moment in anti-perovskite structure La3(SiN2O2)N

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-11-29 DOI: 10.1016/j.commatsci.2024.113563

Meng Zhang , Ting Song , Wei Wang , Haibo Sun , Zhang Qin , Lifei Wang , Zhongbo Liu , Pengpeng Dai , Hancheng Zhu

{"title":"First-Principles study for the influence of ion vacancies on the doped Cr3+ and transition dipole moment in anti-perovskite structure La3(SiN2O2)N","authors":"Meng Zhang , Ting Song , Wei Wang , Haibo Sun , Zhang Qin , Lifei Wang , Zhongbo Liu , Pengpeng Dai , Hancheng Zhu","doi":"10.1016/j.commatsci.2024.113563","DOIUrl":"10.1016/j.commatsci.2024.113563","url":null,"abstract":"<div><div>Typically, the luminescence properties of doped luminescent centers, such as rare earth ions or transition metal ions, are significantly influenced by the properties of the luminescent host materials. In this study, we focus on how the electronic band structure and transitions between the valence band maximum (VBM) and conduction band minimum (CBM) are affected by the formation of individual <em>V<sub>La</sub></em> or <em>V<sub>Si</sub></em>, as well as the coexistence of <em>V<sub>La</sub></em> with <em>V<sub>Si</sub></em> in La<sub>3</sub>(SiN<sub>2</sub>O<sub>2</sub>)N. The doped Cr<sup>3+</sup> as luminescent centers preferentially substitutes for Si<sup>4+</sup> rather than La<sup>3+</sup>.The band gap characteristics of La<sub>3</sub>(SiN<sub>2</sub>O<sub>2</sub>)N, associated with its absorption properties, can be modified by the presence of ion vacancies and doped Cr<sup>3+</sup>. Additionally, the computed transition dipole moment of La<sub>3</sub>(SiN<sub>2</sub>O<sub>2</sub>)N: <em>V<sub>Si</sub></em>, Cr<sup>3+</sup> is the highest. This indicates the maximal transition between VBM and CBM, resulting in the most robust charge transfer from the p orbital of N<sup>3−</sup> to the <em>d</em> orbital of Cr<sup>3+</sup>.Enhanced charge transfer can also result in effective luminescence. Therefore, it can be concluded that La<sub>3</sub>(SiN<sub>2</sub>O<sub>2</sub>)N with individual <em>V<sub>Si</sub></em> is suitable as a luminescent host material for Cr<sup>3+</sup> doping. The study of La<sub>3</sub>(SiN<sub>2</sub>O<sub>2</sub>)N with different ion vacancies and Cr<sup>3+</sup> doping provides information for the development of new luminescent materials that exhibit strong luminescence.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113563"},"PeriodicalIF":3.1,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Thermal conductivity predictions in monolayer MoSi2N4: Integrating neural network potentials with phonon scattering analysis

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-11-28 DOI: 10.1016/j.commatsci.2024.113543

Yunzhen Du , Jiaojiao Cheng , Jizheng Duan , Meiling Qi , Yanwei Chen , Yuan Yao , Wenshan Duan , Lei Yang , Sheng Zhang , Ping Lin

{"title":"Thermal conductivity predictions in monolayer MoSi2N4: Integrating neural network potentials with phonon scattering analysis","authors":"Yunzhen Du , Jiaojiao Cheng , Jizheng Duan , Meiling Qi , Yanwei Chen , Yuan Yao , Wenshan Duan , Lei Yang , Sheng Zhang , Ping Lin","doi":"10.1016/j.commatsci.2024.113543","DOIUrl":"10.1016/j.commatsci.2024.113543","url":null,"abstract":"<div><div>Two-dimensional (2D) materials, known for their exceptional thermal conductivity and mechanical flexibility, have emerged as promising candidates for thermal management applications. Recently, increasing attention has been given to investigating the lattice thermal conductivity of these materials. While traditional methods combining density functional theory (DFT) with the Boltzmann transport equation (BTE) can produce accurate results, these approaches are computationally expensive and demand substantial resources. To address this challenge, we employed machine learning to successfully model the interatomic potential of monolayer MoSi<sub>2</sub>N<sub>4</sub>. This neural network potential (NNP), combined with BTE, facilitated the theoretical calculation of MoSi<sub>2</sub>N<sub>4</sub>′s thermal conductivity. Using NNP, we efficiently and accurately calculated the lattice thermal conductivity of MoSi<sub>2</sub>N<sub>4</sub>, highlighting the importance of selecting an appropriate interaction cutoff distance to ensure calculation accuracy. Furthermore, using this NNP, we investigated how four-phonon scattering influences the heat conduction properties of MoSi<sub>2</sub>N<sub>4</sub>, thereby strengthening our comprehension of phonon scattering dynamics. This study not only optimized computational efficiency but also provided fresh perspectives on the heat transfer mechanisms in complex 2D materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113543"},"PeriodicalIF":3.1,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 TiC/TiN heterogeneous nucleation interface in high-titanium steel

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-11-28 DOI: 10.1016/j.commatsci.2024.113566

Longxiao Huang , Kaiming Wang , Hanguang Fu

{"title":"First-principles study on TiC/TiN heterogeneous nucleation interface in high-titanium steel","authors":"Longxiao Huang , Kaiming Wang , Hanguang Fu","doi":"10.1016/j.commatsci.2024.113566","DOIUrl":"10.1016/j.commatsci.2024.113566","url":null,"abstract":"<div><div>A systematic study using the first-principles method was conducted to investigate the interface relationship between TiC and TiN in high-titanium steel, where TiC nucleates and grows with TiN as the core. The results showed that the energy of the (111) surface depends on the type of terminal atoms, with the Ti-terminated surface exhibiting lower surface energy than the C(N)-terminated surface. In contrast, the energy of (100) and (110) surfaces was independent of the terminal atom type. The order of surface energy determined to be (111)-Ti<(100)<(110)<(111)-C(N), the work function exhibits the same trend, while the stability is exactly the opposite. Among all interface structures, the interface structure with Ti-C terminal atomic combination was identified as the most stable, which can be attributed to the formation of covalent, ionic, and metallic bonds at the interface. The bonding strength primarily arises from the hybridization between Ti-d orbitals and C(N)-p orbitals. Within the (111) interface structures, metallic bonds were formed in the interface structure with the Ti-Ti terminal atomic combination, leading to the lowest interface energy and making it thermodynamically the most stable. Consequently, TiC is capable of heterogeneously nucleating on TiN, with the preferred nucleation surface of TiN following the order of (111)>(100)>(110).</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113566"},"PeriodicalIF":3.1,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747996","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 scalability of Monte Carlo simulations applied to oxidized polypyrrole systems 应用于氧化聚吡咯系统的蒙特卡罗模拟的尺寸可扩展性

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-11-27 DOI: 10.1016/j.commatsci.2024.113538

Greg Helmick, Yoseph Abere, Estela Blaisten-Barojas

{"title":"Size scalability of Monte Carlo simulations applied to oxidized polypyrrole systems","authors":"Greg Helmick, Yoseph Abere, Estela Blaisten-Barojas","doi":"10.1016/j.commatsci.2024.113538","DOIUrl":"10.1016/j.commatsci.2024.113538","url":null,"abstract":"<div><div>Oxidized polypyrrole (PPy) is a conducting polymer with diverse applications such as supercapacitors, sensors, batteries, actuators, neural prosthetics, among others. PPy is most commonly synthesized for the specific application yielding low molecular weight oligomers that form amorphous polymer matrices. Hence, molecular simulation analyses are challenging. This work generalizes the recently proposed coarse grained force field (CGFF) for halogen oxidized PPy in the condensed phases and introduces a novel implementation of the Monte Carlo (MC) simulation based on the CGFF that enables simulations of polymer systems with more than 100000 particles. The MC implementation utilizes a combination of CPU and GPUs and exploits a numerical approximation based on polynomial piecewise interpolation for the calculation of the CGFF pairwise additive terms. The MC simulations evidence that the oxidized PPy thermodynamic and structural properties are consistent as the system size is scaled up. Predicted properties include density, enthalpy, potential energy, heat capacity, coefficient of thermal expansion, caloric curve, glass transition temperature range, compressibility, bulk modulus, radial distribution functions, and polymer chain characteristics. The oxidized PPy samples display oligomer chain stacking that persists with temperatures up to the glass transition. Simulated properties are consistent with experimental observations when available and predict trends in all other cases.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113538"},"PeriodicalIF":3.1,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Rapid prediction of the corrosion behaviour of coated biodegradable magnesium alloys using phase field simulation and machine learning 利用相场模拟和机器学习快速预测涂层可生物降解镁合金的腐蚀行为

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-11-27 DOI: 10.1016/j.commatsci.2024.113546

Songyun Ma , Dawei Zhang , Peilei Zhang , Bernd Markert

{"title":"Rapid prediction of the corrosion behaviour of coated biodegradable magnesium alloys using phase field simulation and machine learning","authors":"Songyun Ma , Dawei Zhang , Peilei Zhang , Bernd Markert","doi":"10.1016/j.commatsci.2024.113546","DOIUrl":"10.1016/j.commatsci.2024.113546","url":null,"abstract":"<div><div>Surface protective coatings on magnesium alloys have been developed to control the corrosion rate of biomedical magnesium implants under mechano-chemical loadings. Quantifying the effect of coating’s microstructural features on the corrosion behaviour of magnesium alloys facilitates the innovative design of biodegradable magnesium implants from the surface to the bulk. The present work is devoted to exploring the applicability of deep learning methods for efficiently predicting the <em>in vitro</em> pitting corrosion behaviour of coated magnesium alloys. To this end, the proposed machining learning method employs different CNN models for predicting the corrosion curve and the evolution of corrosion interfaces. In the proposed deep learning method, phase field simulations with varying coating microstructures are used to generate the required corrosion datasets for training and validating the models. The method is applied to a PEO coated WE43 magnesium alloy to assess its feasibility based on <em>in vitro</em> experiments. Performance analysis shows that the multi-input CNN is superior to the single-input CNN in predicting the corrosion curve. The proposed encoder–decoder architecture can predict the evolution of corrosion interfaces with an average error about 1%. These results demonstrate that the proposed CNN models provide a promising alternative to conventional simulation methods for evaluating the protective performance of coatings.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113546"},"PeriodicalIF":3.1,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0