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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

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

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 (MgAl₂O₄) 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 MgAl₂O₄ and the polishing slurries (ethylene glycol, ethylenediamine, hydrogen peroxide, water) during the polishing process. We found that reactions mostly involved –OH chemisorption. Ethylenediamine (C₂H₈N₂) slurries had the lowest bond order of reactant cations (Ct) with −O and the highest ethylene glycol ((CH₂OH)₂) Ct-O bonds. Al-O bonds were more common than Mg-O bonds in all slurries. C₂H₈N₂ 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 MgAl₂O₄ polishing. This provides a valuable approach for designing chemically reactive polishing slurries and offers theoretical support for the efficient removal of MgAl₂O₄ materials.

{"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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science

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

Mohamed Barhoumi , Jing Liu , Wolfgang Hübner , Georgios Lefkidis

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.

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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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

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

The construction of the novel van der Waals TMCC//MoS₂ and surface anchored TMCC⊥MoS₂ heterostructures for their potential applications as anodes in alkaline metal ion batteries is investigated employing the first-principles calculations. We predict that the parallel (Nb₂S₂C//MoS₂ and Ta₂S₂C//MoS₂) and anchored (Nb₂S₂C⊥MoS₂ and Ta₂S₂C⊥MoS₂) 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@MoS₂ 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@MoS₂ 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).

{"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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science

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

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

The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled

d

-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

d

-shells using DFT, underscoring the crucial need for developing a versatile XC functional that can effectively account for the multifaceted nature of such systems.

{"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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

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

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.

{"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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

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

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 V_La or V_Si, as well as the coexistence of V_La with V_Si in La₃(SiN₂O₂)N. The doped Cr³⁺ as luminescent centers preferentially substitutes for Si⁴⁺ rather than La³⁺.The band gap characteristics of La₃(SiN₂O₂)N, associated with its absorption properties, can be modified by the presence of ion vacancies and doped Cr³⁺. Additionally, the computed transition dipole moment of La₃(SiN₂O₂)N: V_Si, Cr³⁺ is the highest. This indicates the maximal transition between VBM and CBM, resulting in the most robust charge transfer from the p orbital of N³⁻ to the d orbital of Cr³⁺.Enhanced charge transfer can also result in effective luminescence. Therefore, it can be concluded that La₃(SiN₂O₂)N with individual V_Si is suitable as a luminescent host material for Cr³⁺ doping. The study of La₃(SiN₂O₂)N with different ion vacancies and Cr³⁺ doping provides information for the development of new luminescent materials that exhibit strong luminescence.

{"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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

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

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 MoSi₂N₄. This neural network potential (NNP), combined with BTE, facilitated the theoretical calculation of MoSi₂N₄′s thermal conductivity. Using NNP, we efficiently and accurately calculated the lattice thermal conductivity of MoSi₂N₄, 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 MoSi₂N₄, 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.

二维（2D）材料以其优异的导热性和机械柔韧性而著称，已成为热管理应用的理想候选材料。最近，人们越来越关注研究这些材料的晶格热导率。虽然结合密度泛函理论（DFT）和玻尔兹曼输运方程（BTE）的传统方法可以得出精确的结果，但这些方法计算成本高，需要大量资源。为了应对这一挑战，我们利用机器学习成功地建立了单层 MoSi2N4 的原子间势能模型。这种神经网络势能（NNP）与 BTE 相结合，促进了 MoSi2N4 导热性的理论计算。利用神经网络势，我们高效、准确地计算出了 MoSi2N4 的晶格热导率，突出了选择适当的相互作用截止距离对确保计算精度的重要性。此外，我们还利用该 NNP 研究了四声子散射如何影响 MoSi2N4 的热传导特性，从而加强了我们对声子散射动力学的理解。这项研究不仅优化了计算效率，还为复杂二维材料的传热机制提供了全新视角。

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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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science

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

Longxiao Huang , Kaiming Wang , Hanguang Fu

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).

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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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science

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

Greg Helmick, Yoseph Abere, Estela Blaisten-Barojas

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.

氧化聚吡咯（PPy）是一种导电聚合物，可广泛应用于超级电容器、传感器、电池、致动器和神经假肢等领域。PPy 通常是为特定应用而合成的，生成的低分子量低聚物会形成无定形聚合物基质。因此，分子模拟分析具有挑战性。本研究将最近提出的粗粒度力场（CGFF）推广应用于凝结相中的卤素氧化 PPy，并介绍了基于粗粒度力场的蒙特卡罗（MC）模拟的新实施方案，该方案可模拟超过 100000 个粒子的聚合物体系。MC 实现结合使用了 CPU 和 GPU，并利用基于多项式分段插值的数值近似来计算 CGFF 的成对相加项。MC 模拟证明，随着系统规模的扩大，氧化 PPy 的热力学和结构特性是一致的。预测的特性包括密度、焓、势能、热容量、热膨胀系数、热量曲线、玻璃化转变温度范围、可压缩性、体积模量、径向分布函数和聚合物链特性。氧化 PPy 样品显示出低聚物链堆叠现象，这种现象一直持续到玻璃化转变温度。模拟特性与实验观察结果一致，并预测了所有其他情况下的趋势。

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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 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science

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

Songyun Ma , Dawei Zhang , Peilei Zhang , Bernd Markert

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 in vitro 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 in vitro 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.

镁合金表面保护涂层的开发是为了控制生物医学镁植入物在机械化学负荷下的腐蚀速率。量化涂层微观结构特征对镁合金腐蚀行为的影响有助于创新设计从表面到主体的可生物降解镁植入体。本研究致力于探索深度学习方法在有效预测涂层镁合金体外点蚀行为方面的适用性。为此，提出的加工学习方法采用了不同的 CNN 模型来预测腐蚀曲线和腐蚀界面的演变。在拟议的深度学习方法中，使用不同涂层微结构的相场模拟来生成所需的腐蚀数据集，以训练和验证模型。该方法应用于 PEO 涂层 WE43 镁合金，以体外实验为基础评估其可行性。性能分析表明，多输入 CNN 在预测腐蚀曲线方面优于单输入 CNN。所提出的编码器-解码器架构可以预测腐蚀界面的演变，平均误差约为 1%。这些结果表明，所提出的 CNN 模型为评估涂层的保护性能提供了一种替代传统模拟方法的可行方法。

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引用次数: 0