Computational Materials Science最新文献_第4页

Kinetics of hydrogen transport through orthorhombic InVO4, a theoretical study 正交菱形氧化铟(InVO4)中的氢传输动力学理论研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-03 DOI: 10.1016/j.commatsci.2024.113333

{"title":"Kinetics of hydrogen transport through orthorhombic InVO4, a theoretical study","authors":"","doi":"10.1016/j.commatsci.2024.113333","DOIUrl":"10.1016/j.commatsci.2024.113333","url":null,"abstract":"<div><p>Hydrogen is rapidly gaining popularity as an energy carrier, largely expected to replace fossil fuels for many applications. As the hydrogen economy grows and the need for high purity hydrogen increases, better materials for high selectivity, high temperature hydrogen separation will be needed. In this theoretical investigation, InVO<sub>4</sub> was explored for use as a novel high temperature dense hydrogen separation membrane. The kinetics of hydrogen transport through an indium vanadate membrane (as it would be utilized in a membrane reactor) were modeled by leveraging density functional theory calculations. Structural features that control the kinetics were identified, from which material selection and modification for future experiments requiring high temperature hydrogen transport through solids can be better informed. The results of this investigation bring to light the importance of surface effects and reinforce the idea that surface and subsurface interactions must not be neglected when investigating hydrogen transport through solids.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0927025624005548/pdfft?md5=d87faf614f625a8a2cbaa7d85d397916&pid=1-s2.0-S0927025624005548-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129938","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

Micromagnetic behavior of permalloy (Ni80Fe20) nanodots as a function of aspect ratio 高合金（Ni80Fe20）纳米点的微磁行为与长宽比的函数关系

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-03 DOI: 10.1016/j.commatsci.2024.113330

{"title":"Micromagnetic behavior of permalloy (Ni80Fe20) nanodots as a function of aspect ratio","authors":"","doi":"10.1016/j.commatsci.2024.113330","DOIUrl":"10.1016/j.commatsci.2024.113330","url":null,"abstract":"<div><p>We present the results of computational micromagnetic simulations at zero temperature under free boundary conditions for Permalloy nanodots. The nanodot’s diameter (<span><math><mi>D</mi></math></span>) was varied from 20 to 120 nm, and the thickness (<span><math><mi>t</mi></math></span>) ranged from 4 to 120 nm, which allows to obtain different aspect ratios <span><math><mrow><mi>t</mi><mo>/</mo><mi>D</mi></mrow></math></span>. Simulations were conducted using the Ubermag platform and the Object Oriented Micromagnetic Framework (OOMMF). The hysteresis loops exhibited a strong dependence on the aspect ratio (<span><math><mrow><mi>t</mi><mo>/</mo><mi>D</mi></mrow></math></span>), which was evident in the narrowing of the hysteresis curves as this ratio approached unity. This phenomenon led to the formation of nucleation and annihilation fields, resulting in the formation of vortex-type magnetic textures with a central core capable of moving within the basal plane. Furthermore, the time dynamics at each step of the magnetic field were addressed by solving the time-dependent Landau–Lifshitz–Gilbert differential equation, where the system’s Hamiltonian is defined in terms of magnetocrystalline anisotropy, demagnetization, exchange, and Zeeman contributions. Energy diagrams illustrate the competition among these energies, attempting to attain their equilibrium state, thereby creating a complex energy landscape. Moreover, they operate on different orders of magnitude, whence their relative importance is discussed. Final results are summarized in a proposal of phase diagrams.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0927025624005512/pdfft?md5=3c76836c6a1cef5141888545fea991f8&pid=1-s2.0-S0927025624005512-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129940","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

Structural, electronic and magnetic properties of double-Ge-layer MAX phase Cr2Ge2C: DFT study 双锗层 MAX 相 Cr2Ge2C 的结构、电子和磁性能：DFT 研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-03 DOI: 10.1016/j.commatsci.2024.113340

引用次数: 0

First principles study of perfluoroalkyl substance adsorption in M-MOF-74 metal organic frameworks 全氟烷基物质在 M-MOF-74 金属有机框架中吸附的第一性原理研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-03 DOI: 10.1016/j.commatsci.2024.113334

{"title":"First principles study of perfluoroalkyl substance adsorption in M-MOF-74 metal organic frameworks","authors":"","doi":"10.1016/j.commatsci.2024.113334","DOIUrl":"10.1016/j.commatsci.2024.113334","url":null,"abstract":"<div><p>Perfluoroalkyl substances (PFAS) are a family of chemical species consisting of a perfluorinated C-F bonded backbone, granting high thermal and aqueous stability. However, as they have been found to cause deleterious health effects in humans, their lack of degradation in air or water has led to the desire for new remediation technology, and absorptive removal by porous materials has been found to be a promising way to accomplish this. In this work, we investigate the metal organic framework (MOF) family known as <span><math><mi>M</mi></math></span>-MOF-74 (<span><math><mi>M</mi></math></span> = Cu, Mg, Zn, Pt) as potential adsorbents for the PFAS molecules PFOA, PFOS, and TFA. Using a combination of density functional theory (DFT) and <em>ab initio</em> molecular dynamics (AIMD) calculations, we find that protonated PFAS molecules can adsorb strongly in the <span><math><mi>M</mi></math></span>-MOF-74 frameworks, and that changing the <span><math><mi>M</mi></math></span> site results in tunability of the adsorption energy. Second, we find that, given the same length of the C backbone, those terminated by a -COOH group versus a -SO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H group binds more strongly; furthermore, the C backbone length has an effect as well, with long-chain PFAS adsorbing more strongly than short-chain. Finally, we find that deprotonated PFAS molecules do not interact with MOF compounds and display a positive adsorption energy, with Bader charge calculations show a distinct difference between protonated and deprotonated PFAS molecules. Through this work, we disentangle how MOF and PFAS chemistry affects adsorption in this family of compounds.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129937","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

Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation 正交（100）NaTaO3 薄膜的尺寸和应变特性：DFT 综合研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-03 DOI: 10.1016/j.commatsci.2024.113335

{"title":"Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation","authors":"","doi":"10.1016/j.commatsci.2024.113335","DOIUrl":"10.1016/j.commatsci.2024.113335","url":null,"abstract":"<div><p>The modulation of perovskite oxide thin films’ properties, through both intrinsic and extrinsic methods, has been extensively studied to enhance their photocatalytic performance. We employed <em>ab initio</em> density functional theory calculations to investigate the layer-dependent structural and electronic properties of orthorhombic NaTaO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> thin films. Our findings reveal that slabs comprising five, four, and three layers retain the non-magnetic and semiconducting characteristics of the bulk material, with their properties progressively converging towards those of an infinite-surface slab as the number of layers increases. Biaxial in-plane strain induces a linear change in the structure of surface TaO<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> tetrahedra, thereby altering the film’s band gap. Notably, the two-layer slab exhibits a transitional behavior between the bulk-like nature of thicker films and the unique features of a NaTaO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> monolayer, showing heightened sensitivity to strain. Under compression, this bilayered system acquires bulk-like properties, whereas its strain-free state is magnetic and metallic akin to the monolayer. Similar transitions are observed in the latter, though under higher compression values. We provide an in-depth discussion of the structural and electronic mechanisms underlying these transitions. Additionally, the relative band-edge alignment with water-splitting photocatalytic potentials underscores the complex interplay between strain and dimensionality. This work offers valuable insights towards the design of more efficient photocatalysts, highlighting the potential of engineered NaTaO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> thin-film structures for advancing photocatalytic applications.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129936","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 informed solute drag assessment for ferritic steels 铁素体钢溶质阻力评估的 Ab initio 信息

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-02 DOI: 10.1016/j.commatsci.2024.113328

{"title":"Ab initio informed solute drag assessment for ferritic steels","authors":"","doi":"10.1016/j.commatsci.2024.113328","DOIUrl":"10.1016/j.commatsci.2024.113328","url":null,"abstract":"<div><p>Linking atomistic information on solute interactions with microstructure evolution is a key challenge for predictive modelling of chemistry effects on material properties. The objective of the present work is to provide a link between grain boundary segregation energies with GB migration kinetics on the example of recrystallization in multi-component ferritic steels. For that purpose, the segregation of 64 elements from the periodic table to a representative grain boundary is computed with ab initio density functional theory. To connect this data to grain boundary migration kinetics, the solute trend parameter from a simplified solute drag treatment is employed. The solute trend parameter for individual solutes is presented, which highlights solutes with large impact on grain boundary migration. Furthermore, an extension of the solute trend parameter is introduced that allows to evaluate the solute drag potential of realistic steel compositions. The necessity to include solute co-segregation, site competition, and precipitation effects is shown in a comparison to experimental data on recrystallization kinetics. The comparison to experimental data demonstrates the qualitative predictability of recrystallization kinetics by the extended solute trend parameter.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142122667","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

Anisotropic power diagrams for polycrystal modelling: Efficient generation of curved grains via optimal transport 用于多晶体建模的各向异性功率图：通过优化传输高效生成弯曲晶粒

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-08-30 DOI: 10.1016/j.commatsci.2024.113317

{"title":"Anisotropic power diagrams for polycrystal modelling: Efficient generation of curved grains via optimal transport","authors":"","doi":"10.1016/j.commatsci.2024.113317","DOIUrl":"10.1016/j.commatsci.2024.113317","url":null,"abstract":"<div><p>The microstructure of metals and foams can be effectively modelled with anisotropic power diagrams (APDs), which provide control over the shape of individual grains. One major obstacle to the wider adoption of APDs is the computational cost that is associated with their generation. We propose a novel approach to generate APDs with prescribed statistical properties, including fine control over the size of individual grains. To this end, we rely on fast optimal transport algorithms that stream well on Graphics Processing Units (GPU) and handle non-uniform, anisotropic distance functions. This allows us to find large APDs that best fit experimental data and generate synthetic high-resolution microstructures in (tens of) seconds. This unlocks their use for computational homogenisation, which is especially relevant to machine learning methods that require the generation of large collections of representative microstructures as training data. The paper is accompanied by a Python library, <span>PyAPD</span>, which is freely available at: <span><span>www.github.com/mbuze/PyAPD</span><svg><path></path></svg></span>.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S092702562400538X/pdfft?md5=cfe7f7f163e6c906bfbc921a5cca5e54&pid=1-s2.0-S092702562400538X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142094905","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

Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials 与磁力拟合提高了磁矩张势的可靠性

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-08-29 DOI: 10.1016/j.commatsci.2024.113331

{"title":"Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials","authors":"","doi":"10.1016/j.commatsci.2024.113331","DOIUrl":"10.1016/j.commatsci.2024.113331","url":null,"abstract":"<div><p>We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces (negative derivatives of energies with respect to magnetic moments) as obtained spin-polarized density functional theory calculations. We test our method on the bcc Fe–Al system with different compositions. Specifically, we calculate formation energies, equilibrium lattice parameter, and total cell magnetization. Our findings demonstrate an accurate correspondence between the values calculated with mMTP and those obtained by DFT at zero temperature. Additionally, using molecular dynamics, we estimate the finite-temperature lattice parameter and capture the cell expansion as was previously revealed in experiment. Furthermore, we demonstrate that fitting to magnetic forces increases the reliability of structure relaxation (or, equilibration), in the sense of ensuring that every relaxation run ends up with a successfully relaxed structure (the failure may otherwise be caused by falsely driving a configuration away from the region covered in the training set).</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0927025624005524/pdfft?md5=5306638cb48d916847456210afebc6ee&pid=1-s2.0-S0927025624005524-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142088092","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

Developing a predictive model for the maximum power conversion efficiency of inorganic perovskites: A combined approach using density functional theory and machine learning 开发无机过氧化物最大功率转换效率的预测模型：使用密度泛函理论和机器学习的组合方法

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-08-29 DOI: 10.1016/j.commatsci.2024.113325

{"title":"Developing a predictive model for the maximum power conversion efficiency of inorganic perovskites: A combined approach using density functional theory and machine learning","authors":"","doi":"10.1016/j.commatsci.2024.113325","DOIUrl":"10.1016/j.commatsci.2024.113325","url":null,"abstract":"<div><p>To further improve the applicability of perovskite materials in photovoltaics, exploring perovskites with appropriate band gaps and enhanced stability is essential. Nevertheless, identifying promising perovskite materials through a perennial trial-and-error approach is both time-consuming and expensive. In this study, we introduce a method that combines machine learning (ML) and density functional theory (DFT) calculations to efficiently screen inorganic perovskite materials for photovoltaic applications. By utilizing 107 experimental data, we built a machine learning regression model capable of predicting the maximum power conversion efficiency (PCE) achieved in experiments. Light Gradient Boosting Machine (Lightgbm) exhibited superior performance with a test set R<sup>2</sup> score of 0.89. Simultaneously, another machine learning regression model was trained using 405 data to predict the theoretical maximum PCE. The best-performing model was Extreme Gradient Boosting (Xgboost) with a test set R<sup>2</sup> score of 0.93. By integrating these ML models with DFT calculations, we identified three potential inorganic perovskites: CsPdCl<sub>3</sub>, KGeCl<sub>3</sub>, and CsCu<sub>2</sub>Br<sub>3</sub>. These materials exhibit direct bandgaps of 1.47 eV, 1.37 eV, and 1.65 eV respectively, along with high thermal stability and favorable optical properties. This method constructs an experimental-theoretical-data driven framework for the prediction of inorganic perovskites, effectively reducing the research cycle in perovskite photovoltaics.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142094903","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

Molecular dynamics simulations of neutron induced collision cascades in Zr — Statistical modelling of irradiation damage and potential applications 锆中子诱导碰撞级联的分子动力学模拟--辐照损伤的统计建模和潜在应用

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-08-29 DOI: 10.1016/j.commatsci.2024.113315

{"title":"Molecular dynamics simulations of neutron induced collision cascades in Zr — Statistical modelling of irradiation damage and potential applications","authors":"","doi":"10.1016/j.commatsci.2024.113315","DOIUrl":"10.1016/j.commatsci.2024.113315","url":null,"abstract":"<div><p>Understanding irradiation damage involves a multi-scale and multi-physics approach, integrating data from experiments, simulations and phenomenological models. This paper focuses on its early stages, specifically neutron-induced collision cascades in zirconium, as nuclear-grade zirconium alloys are widely used in fuel assemblies. We have gathered and analysed a significant sample of results from high-fidelity, large-scale molecular dynamics (MD) simulations, employing existing interatomic potentials and the two-temperature model to account for electron–phonon coupling. Our data can be directly applied to higher-scale methods.</p><p>Furthermore, we carried out a comprehensive statistical analysis of the features associated with the defect production, including the number of defects, their distribution and size of the affected area. As a result, we developed a generative model of collision cascades that is parametric, hierarchical and stochastic, i.e. it takes into account a statistical nature of the phenomenon, is interpretable and shareable. This model has been developed with three primary objectives: to provide a sufficient descriptor of a cascade, to interpolate data obtained from high-fidelity simulations, and to demonstrate that the statistical model can produce representative distributions of primary irradiation defects. The results can be used to generate synthetic inputs for models at longer length and time scales, to provide fast approximations that take into account the morphology of introduced defects, and in general to serve as a powerful analytical tool.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0927025624005366/pdfft?md5=99eb802c65a5fc479ef6ac0714b5562d&pid=1-s2.0-S0927025624005366-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142094904","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