Computational Materials Science最新文献

{"title":"Atomistic simulation and machine learning predictions of mechanical response in nanotube-polymer composites considering filler morphology and aggregation","authors":"","doi":"10.1016/j.commatsci.2024.113399","DOIUrl":"10.1016/j.commatsci.2024.113399","url":null,"abstract":"<div><div>Pursuing innovative materials through integrating machine learning (ML) with materials informatics hinges critically upon establishing accurate processing-structure–property-performance relationships and consistently applying them in training datasets. Pivotal to unraveling these relationships is an accurate representation of the microstructure in computational models. In this study, we use transmission electron microscopy (TEM) micrographs of carbon nanotubes (CNTs) within a polymer matrix to construct representative polymer-nanotube composite (PNC) models. We then simulate the models using the coarse-grained molecular dynamics (CG-MD) technique to elucidate the influence of filler morphology and aggregation on the mechanical properties of PNCs. Besides CNTs, we consider cyanoethyl nanotubes (C₃NNT) as a representative of the carbon nitride family, which has remained largely unexplored as a PNC filler for load-bearing purposes. We employ the CG-MD results to train ML models—neural network (NN), support vector regression (SVR), and Gaussian process regression (GPR)—to predict the strain–stress responses of PNCs. Results indicate the profound influence of the filler morphology and aggregation on the elastic and shear stiffness of PNC composites. A high degree of transverse isotropy is observed in the mechanical behavior of composites with perfectly oriented fillers, with Poisson’s ratios surpassing conventional upper bounds observed in isotropic materials. For a given morphology, C₃NNT composites exhibit higher stiffness in longitudinal and transverse directions than CNT composites. The ML models demonstrate accuracy in predicting the strain–stress response of the composites, with the GPR model showing the highest accuracy, followed by the NN and SVM models. This accuracy makes the ML models readily integrable into a multiscale modeling framework, significantly enhancing the efficiency of transferring information across scales.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445865","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}

{"title":"Nanodroplet bouncing behaviors of bonded graphene-carbon nanotube hybrid film","authors":"","doi":"10.1016/j.commatsci.2024.113449","DOIUrl":"10.1016/j.commatsci.2024.113449","url":null,"abstract":"<div><div>In recent times, the bonded graphene and carbon nanotubes (CNTs) hybrid (BGCH) film has garnered considerable attention due to its exceptional mechanical, thermal, and electrical properties. Its inherent hydrophobic characteristics render it promising for diverse applications such as seawater desalination and anti-icing strategies. However, the wettability, particularly the dynamics of water droplet impact on the film surface, remains unclear. In this study, employing molecular dynamics simulations, we constructed a model of the BGCH film and observed four distinct impact phenomena (ball bouncing, spreading, retraction, pancake bouncing) when water droplets struck BGCH with short CNTs. Notably, at a velocity of 12 Å/ps, a pancake bouncing pattern emerged, markedly reducing the duration of solid–liquid contact. Moreover, the impact behaviors were found to be intricately linked to the structural parameters and inclined impact induced droplet flow on the substrate surface, augmenting the contact time. Furthermore, longer CNTs dissipated more energy from the water droplet through structural deformation. This work systematically investigates the nanodroplet bouncing behaviors of BGCH, providing theoretical insights for their applications in hydrophobicity fields.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445864","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}

{"title":"High throughput screening of new piezoelectric materials using graph machine learning and knowledge graph approach","authors":"","doi":"10.1016/j.commatsci.2024.113445","DOIUrl":"10.1016/j.commatsci.2024.113445","url":null,"abstract":"<div><div>Computational methods, such as the Density Functional Theory (DFT), have long been a reliable tool for predicting material properties. However, their use in high-throughput screening has been limited due to computational costs. In this paper, we present a graph-based machine learning (ML) framework that overcomes these limitations, offering a more efficient approach to material selection and property prediction. Our framework, which includes a knowledge graph (KG) approach, and a graph neural network (GNN) based model, significantly reduces the search space by filtering materials from the Crystallography Open Database (COD) using KGs. We then use a modified Gated Graph ConvNet (GatedGCN) model to predict the maximum longitudinal piezoelectric modulus (<span><math><mrow><msub><mrow><msub><mrow><mo>‖</mo><mi>e</mi></mrow><mrow><mi>ij</mi></mrow></msub><mrow><mo>‖</mo></mrow></mrow><mrow><mi>max</mi></mrow></msub><mrow><mo>)</mo></mrow></mrow></math></span> of the screened materials. Based on the study, a list of new perovskite-based piezoelectric materials is shown with the top candidate reaching a value of <span><math><msub><mrow><msub><mrow><mo>‖</mo><mi>e</mi></mrow><mrow><mi>ij</mi></mrow></msub><mrow><mo>‖</mo></mrow></mrow><mrow><mi>max</mi></mrow></msub></math></span> as high as ∼ 10.81 C/m².</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142441069","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}

{"title":"MicroSim: A high-performance phase-field solver based on CPU and GPU implementations","authors":"","doi":"10.1016/j.commatsci.2024.113438","DOIUrl":"10.1016/j.commatsci.2024.113438","url":null,"abstract":"<div><div>The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these formulations lends to its strong predictive capabilities and utility. However, a strong impediment to the usage of the method for typical applied problems of industrial and academic relevance is the significant overhead with regard to the code development and know-how required for quantitative model formulations. In this paper, we report the development of an open-source phase-field software stack that contains generic formulations for the simulation of multiphase and multi-component phase transformations. The solvers incorporate thermodynamic coupling that allows the realization of simulations with real alloys in scenarios directly relevant to the materials industry. Further, the solvers utilize parallelization strategies using either multiple CPUs or GPUs to provide cross-platform portability and usability on available supercomputing machines. Finally, the solver stack also contains a graphical user interface to gradually introduce the usage of the software. The user interface also provides a collection of post-processing tools that allow the estimation of useful metrics related to microstructural evolution.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142441070","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}

{"title":"Introducing Materials Fingerprint (MatPrint): A novel method in graphical material representation and features compression","authors":"","doi":"10.1016/j.commatsci.2024.113444","DOIUrl":"10.1016/j.commatsci.2024.113444","url":null,"abstract":"<div><div>This research encompasses a comprehensive exploration of feature compression and graphical representation in the domain of single crystal materials. The study introduces a novel framework known as Material Fingerprint (<strong>MatPrint</strong>), leveraging crystal structure and composition features generated via the Magpie platform. <strong>MatPrint</strong> incorporates 576 crystal and composition features, transformed into 64-bit binary values through the IEEE-754 standard. These features contribute to a nuanced binary graphical representation of materials, emphasizing sensitivity to both composition and crystal structure, particularly beneficial in distinguishing unique graphical profiles for each material, including polymorphs. Additionally, the current MatPrint representations of 2021 compounds and their formation energy were used in a learning process using a pretrained ResNet-18 model to establish a baseline for the efficiency of the representation in data-driven tasks regarding material property prediction, the employed model exhibited a validation loss of 0.18 eV/atom which proposes that the current model can be used extensively with a larger dataset that can be used in different areas of material informatics. Finally, the proposed methodology plays a crucial role in the reversible compression of tabular data derived from the feature generation process, facilitating its use in diverse machine and deep learning models.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142432967","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}

{"title":"Understanding the photocatalytic activity of bismuth vanadate phases for solar water splitting: A DFT-based comparative study","authors":"","doi":"10.1016/j.commatsci.2024.113447","DOIUrl":"10.1016/j.commatsci.2024.113447","url":null,"abstract":"<div><div>Bismuth Vanadate (BiVO₄) is a promising candidate for solar water splitting due to its excellent photocatalytic properties. The monoclinic scheelite structure, in particular, is noted for its high-water oxidation activity and has an energy gap of 2.4–2.5 eV. Recently, other phases, especially the tetragonal zircon phase, have also demonstrated interesting photocatalytic properties. Therefore, our study aims to provide a direct comparison of the photocatalytic capabilities of different BiVO₄ structures. To do so, we employed a comprehensive approach to understand the photocatalytic activity of various BiVO₄ crystalline structures, focusing on their structural, electronic, and optical properties using density functional theory (DFT). To describe the electronic properties more accurately, we used corrected density functional theory. We investigated the impact of on-site Coulomb interaction on the structural and electronic properties of BiVO₄. Our results indicate that the monoclinic scheelite structure has a narrow band gap (2.44 eV), light hole effective masses, the largest dipole moment, stronger visible light absorption, and a suitable valence band edge position. These features contribute to its excellent photocatalytic activity, making it a strong candidate for use as a photoanode in photoelectrochemical cells. Moreover, the tetragonal zircon phase exhibits light electron effective masses compared to the scheelite phases, along with suitable conduction and valence band edge positions and a direct band gap. These properties suggest its potential application as a photocathode for solar water splitting. Our findings provide valuable insights into enhancing the overall performance of BiVO₄ for solar water splitting applications, highlighting the distinct advantages of both the monoclinic scheelite and tetragonal zircon phases.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142438094","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}

{"title":"Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors","authors":"","doi":"10.1016/j.commatsci.2024.113433","DOIUrl":"10.1016/j.commatsci.2024.113433","url":null,"abstract":"<div><div>Density functional theory (DFT) is routinely used to make electronic structure predictions for high-throughput screening of materials and molecules for technologically relevant areas, like the identification of better catalysts, electronic materials, and drug discovery. However, the DFT formalism is limited by (a) its poor (quadratic-to-quartic) scaling, and (b) the need to perform repeated eigenvalue computations of the electronic Hamiltonian as part of its self-consistent field (SCF) iteration procedure to obtain the converged ground state electron density, <span><math><mrow><mi>ρ</mi><mfenced><mrow><mi>r</mi></mrow></mfenced></mrow></math></span>. Approaches that directly predict <span><math><mrow><mi>ρ</mi><mfenced><mrow><mi>r</mi></mrow></mfenced></mrow></math></span> of a structure with high accuracy can accelerate conventional SCF calculations and can also be used in linearly scaling methods such as orbital-free DFT. To this end, we present a procedure to predict the ground state electron density of molecular and periodic three-dimensional systems directly from the atomic structure with a particular emphasis on physical interpretability. In our framework, <span><math><mrow><mi>ρ</mi><mfenced><mrow><mi>r</mi></mrow></mfenced></mrow></math></span> is modeled using many-body correlation descriptors that accurately capture the effects of local atomic arrangements in the neighborhood of a grid point. Our use of a linear regression scheme to fit to charge density data enables transparent analysis of the relative contributions of various types of local atomic correlations. By systematically including increasingly complex correlations, our model is shown to accurately predict <span><math><mrow><mi>ρ</mi><mfenced><mrow><mi>r</mi></mrow></mfenced></mrow></math></span> for a variety of chemically and electronically diverse systems — amorphous Ge, Al(001) slab, crystalline <span><math><mrow><msub><mrow><mi>Ga</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span>, molecular benzene, and polyethylene. We then demonstrate a symbolic regression-based protocol to construct easily computable, interpretable features from lower-order correlations that significantly improves our electron density predictions with effectively no increase in the computational cost.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142438020","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}

{"title":"Research on Cu-Sn machine learning interatomic potential with active learning strategy","authors":"","doi":"10.1016/j.commatsci.2024.113450","DOIUrl":"10.1016/j.commatsci.2024.113450","url":null,"abstract":"<div><div>Cu-Sn alloy materials are widely used in electronic industry, aerospace and 3D printing. When studying the structure and properties of materials, a contradiction between arithmetic and accuracy is encountered by Molecular dynamics (MD). Molecular dynamics is a general theoretical calculation method for studying the mechanical properties of alloy materials. However, molecular dynamics simulations of alloy materials are limited to simple systems because the construction of traditional interatomic potentials is replicative and inefficient. In this study, the Cu-Sn material machine learning interatomic potential was constructed by using a deep neural network model, and the first-principles calculation results were used as the training data set to ensure the accuracy of the quantum mechanical interatomic potential. This process features an “active learning” process, data generation and model training methods with minimal human intervention. Molecular dynamics using machine learning interatomic potentials (MLIP) and first-principles calculations show good consistency. It was concluded that MLIP can accurately predict energy, force and mechanical properties. The root mean square error (RMSEs) of the energy and force per atom is approximately 10 meV/atom and 100 meV/Å. It shows good advantages in energy-volume curve, phase transition temperature and elastic modulus, laying the foundation for the wide application of the MD method in the design and development of Cu-Sn alloy materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142432966","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}

{"title":"Density functional theory analysis of novel ZrO2 polymorphs: Unveiling structural stability, electronic structure, vibrational and optical properties","authors":"","doi":"10.1016/j.commatsci.2024.113439","DOIUrl":"10.1016/j.commatsci.2024.113439","url":null,"abstract":"<div><div>The importance of advanced materials like zirconium dioxide (ZrO₂) in diverse medical, industrial, and technological contexts is underscored by contemporary technology. ZrO₂′s unique combination of properties renders it indispensable for a broad spectrum of applications, suggesting its enduring importance. This study presents the very first investigation into the physical properties, structural stability, and ground-state characteristics of sixteen distinct ZrO₂ polymorphs through the application of density functional theory (DFT). Motivated by the potential of ZrO₂ polymorphs to substitute for SiO₂, we conducted calculations to ascertain their dielectric properties. A comprehensive analysis was conducted on all structural features, and their stability was assessed. ZrO₂ polymorphs exhibit a wide bandgap with the type of bandgap also examined. Calculated zone-center phonon frequencies demonstrate the dynamical stability of ZrO₂, with existing polymorphs showing strong agreement with experimental frequencies, particularly within the monoclinic polymorph. Raman and infrared (IR) spectra of ZrO₂ polymorphs were simulated using density functional perturbation theory. ZrO₂ demonstrates notable mechanical stability, as evidenced by calculated hardness (moduli), ductility, improved ductility, and higher elasticity. Calculated optical properties, including the dielectric constant and refractive index of ZrO₂ polymorphs, play a pivotal role in optimizing their performance in various applications such as optoelectronic devices and antireflective materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424766","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}

{"title":"Bulk pentagon carbon allotrope and its properties","authors":"","doi":"10.1016/j.commatsci.2024.113421","DOIUrl":"10.1016/j.commatsci.2024.113421","url":null,"abstract":"<div><div>Based on the density functional theory (DFT) computing method, a kind of bulk carbon allotrope consisting of non-coplanar pentagon carbon atom rings was predicted. The helical polarization Raman spectroscopies are got by numerical calculation. The physical properties, such as band structures, elastic tensors and thermal conductivity tensors, are calculated and compared with the diamond and the tetragonal crystal structure of carbon (T12C).</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424767","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}