Computational Materials Science最新文献

{"title":"Efficient and accurate simulation of the Smith–Zener pinning mechanism during grain growth using a front-tracking numerical framework","authors":"Sebastian Florez,&nbsp;Marc Bernacki","doi":"10.1016/j.commatsci.2025.113958","DOIUrl":"10.1016/j.commatsci.2025.113958","url":null,"abstract":"<div><div>This study proposes a new full-field approach for modeling grain boundary pinning by second phase particles in two-dimensional polycrystals. These particles are of great importance during thermomechanical treatments, as they produce deviations from the microstructural evolution occurring in the alloy in the absence of particles. This phenomenon, well-known as Smith–Zener pinning, is widely used by metallurgists to control the grain size during the metal forming process of many alloys. Predictive tools are then needed to accurately model this phenomenon. This article introduces a new methodology for the simulation of microstructural evolutions subjected to the presence of second phase particles. The methodology employs a Lagrangian 2D front-tracking methodology, while the particles are modeled using discretized circular shapes or pinning nodes. The evolution of the particles can be considered and modeled using a constant velocity of particle shrinking. This approach has the advantages of improving the limited description made of the phenomenon in vertex approaches, to be usable for a wide range of second-phase particle sizes and to improve calculation times compared to front-capturing type approaches.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113958"},"PeriodicalIF":3.1,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144098474","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":"Molecular dynamics study of the effects of deposition parameters on Si0.5Ge0.5 film growth on Ge(100) substrate","authors":"Jianan Xie ,&nbsp;Tao Lin ,&nbsp;Cailin Wang","doi":"10.1016/j.commatsci.2025.113981","DOIUrl":"10.1016/j.commatsci.2025.113981","url":null,"abstract":"<div><div>With the widespread application of SiGe films in the semiconductor field, precisely controlling the growth process to obtain high-quality films has become an important research direction. This study focuses on the growth of Si_0.5Ge_0.5 films on Ge (100) substrates and investigates the effects of different deposition parameters (such as deposition interval, incident energy, incident angle, and substrate off-angle) on film quality. Through molecular dynamics simulations, the effects of these deposition parameters on the crystal structure, dislocation density, and surface roughness of the films are systematically analyzed. The results show that shorter deposition intervals lead to faster atomic deposition, increasing the proportion of disordered atoms; longer deposition intervals effectively reduce the proportion of disordered atoms, but excessively long intervals may increase surface roughness and form island-like structures. Additionally, appropriate incident energy, incident angle, and substrate off-angle can significantly optimize the film quality, with the surface roughness being minimized when the incident energy is 1 eV.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113981"},"PeriodicalIF":3.1,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144088981","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":"Multiscale modeling advances in MOF-based membranes for heavy metals separation from aqueous solutions","authors":"Negin Karimzadeh Bajgiran ,&nbsp;Sima Majidi ,&nbsp;Jafar Azamat ,&nbsp;Hamid Erfan-Niya","doi":"10.1016/j.commatsci.2025.113979","DOIUrl":"10.1016/j.commatsci.2025.113979","url":null,"abstract":"<div><div>The pollution of the world’s water sources by toxic heavy metals represents a significant risk to human health and aquatic ecosystems. Membrane separation technology has emerged as an efficient strategy due to its high separation efficiency, ease of operation, and compact design. Among advanced materials, metal–organic frameworks (MOFs) have demonstrated outstanding potential to enhance membrane performance thanks to their high porosity, tunable functionality, and chemical stability. Recent advances in computational modeling enable the accurate design and optimization of MOF-based membranes for the selective removal of heavy metals. Through multiscale simulation approaches—including molecular dynamics (MD), density functional theory (DFT), artificial intelligence (AI), Coarse-Grained (CG) Simulations, and computational fluid dynamics (CFD)—researchers can predict adsorption properties, structural stability, and recyclability of MOFs under diverse conditions. This review presents a comprehensive summary of these modeling strategies, emphasizing their role in understanding structure–performance relationships and in guiding the rational design of next-generation MOF membranes for sustainable wastewater treatment.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113979"},"PeriodicalIF":3.1,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144088980","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":"A new method of calculation of the thermodynamic properties of point defects in concentrated solid solutions: An application to VNbMoTaW alloy","authors":"A.G. Lipnitskii ,&nbsp;V.N. Maksimenko ,&nbsp;A.V. Vyazmin ,&nbsp;A.I. Kartamyshev ,&nbsp;D.O. Poletaev","doi":"10.1016/j.commatsci.2025.113945","DOIUrl":"10.1016/j.commatsci.2025.113945","url":null,"abstract":"<div><div>Up to now, the problem of accurate calculation of the enthalpy and Gibbs energy of formation of self-point defects (SPDs) in crystalline solid solutions at given temperatures remains. In this paper, we present an accurate method for calculating the thermodynamic properties of SPDs in solid solutions, including high-entropy alloys, using molecular dynamics (MD), which exactly takes into account the effects of anharmonicity at temperatures above the Debye temperature. The method is implemented within the supercell approach and includes the integration of the Gibbs-Helmholtz equation in combination with a computer experiment to determine the concentration of vacancies and self-interstitial atoms (SIA) at high temperatures. The method was validated for the equiatomic bcc VNbMoTaW alloy in the temperature range from 1000 to 2700 K. Simulations revealed that local chemical ordering, neglected in random solid solution approximations, critically impacts defect energetics, with its omission leading to significant underestimation of SPD’s formation enthalpies in MD calculations. The enthalpy and entropy of vacancy formation in VNbMoTaW exhibit weak temperature dependence, contrasting with pure metals such as vanadium and tungsten. Self-interstitial atoms (SIAs) display formation enthalpies substantially higher than those of vacancies, consistent with trends in pure metals. Vacancy concentrations in VNbMoTaW at equivalent temperatures lie between values for pure tungsten (highest melting point) and vanadium (lowest melting point). Equilibrium SIA concentrations remain two or more times lower than vacancy concentrations across the studied temperature range. Notably, vacancy concentrations near the alloy’s melting temperature align closely with experimentally observed values in pure metals (<span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>4</mn></mrow></msup></mrow></math></span> – <span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>3</mn></mrow></msup></mrow></math></span>). This work establishes a robust computational protocol for defect thermodynamics in complex alloys, with implications for designing materials resistant to radiation damage and high-temperature degradation.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113945"},"PeriodicalIF":3.1,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070578","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":"Vacancy diffusion in non-stoichiometric ε-WB2-x","authors":"S.S. Setayandeh ,&nbsp;M.I. Brand ,&nbsp;A.H. Khan ,&nbsp;E.G. Obbard ,&nbsp;J.O. Astbury ,&nbsp;C.L. Wilson ,&nbsp;S. Irukuvarghula ,&nbsp;P.A. Burr","doi":"10.1016/j.commatsci.2025.113978","DOIUrl":"10.1016/j.commatsci.2025.113978","url":null,"abstract":"<div><div>The diffusion of boron (V_B) and tungsten vacancies (V_W) in the hypo-stoichiometric ε-phase of tungsten boride was studied using an Atomic (Lattice) Kinetic Monte Carlo (AKMC) approach, informed by Density Functional Theory (DFT) simulations. To account for the hypo-stoichiometric nature of the ε-phase, two limiting compositions, B-poor and B-rich, were considered. Results showed that both V_B and V_W exhibit strong anisotropic behaviour, with basal migration requiring significantly less energy than c-axis migration. Consequently, diffusion coefficients for both vacancies are orders of magnitude smaller in the c-direction regardless of B stoichiometry, indicating a predominance of 2D diffusion. This behaviour impacts the evolution of radiation-induced defects, potentially leading to anisotropic swelling. While the basal diffusivity of V_B remains largely unaffected by the stoichiometry, its c-axis diffusivity is found to be highly sensitive to boron content, which enhances vacancy migration through additional pathways. Although diffusion is found to be faster in the basal planes, increased boron occupancy slightly reduces the level of anisotropy, a trend that also diminishes at higher temperatures. Nonetheless, the V_B diffusion remains significantly anisotropic, exceeding a factor of 100 even at extreme temperatures. These findings underscore the critical role of stoichiometry in regulating vacancy behaviour and promoting densification, which is essential for optimizing tungsten boride materials in compact fusion reactor applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113978"},"PeriodicalIF":3.1,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070577","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":"Liquid structure of SmFe12-based alloys","authors":"Kengo Nishio ,&nbsp;Takehide Miyazaki ,&nbsp;Taro Fukazawa ,&nbsp;Tetsuya Fukushima ,&nbsp;Takashi Miyake","doi":"10.1016/j.commatsci.2025.113947","DOIUrl":"10.1016/j.commatsci.2025.113947","url":null,"abstract":"<div><div>Annealing of SmFe₁₂-based glasses is a potentially effective approach for producing ThMn₁₂-type crystals, which are promising materials for main phases of next-generation strong magnets. However, preparing these glasses is difficult. Glasses are typically made from their melt through rapid cooling. In this paper, we study the liquid structure of SmFe₁₂-based alloys by using <em>ab initio</em> molecular dynamics simulations and the <span><math><msub><mrow><mi>p</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> code, as well as by developing a hard-sphere model of liquid SmFe₁₂. Our simulation results, combined with previous experimental observations, elucidate the glass-forming ability of SmFe₁₂-based alloys as follows. Two factors make it difficult to vitrify liquid SmFe₁₂: one is its structural similarity to liquid Fe which is known as a poor glass former; The other is chemical inhomogeneity. Clusters free of Sm atoms form in liquid SmFe₁₂ due to excluded volume effects, facilitating the nucleation of Fe crystals and thereby preventing glass formation. Doping liquid SmFe₁₂ with titanium reduces the structural similarity but increases Sm-free clusters. However, because the reduced structural similarity has a dominant effect, the overall glass-forming ability of SmFe₁₂ increases with titanium doping. Cobalt doping would also improve the glass-forming ability due to the reduced structural similarity and the decreased Sm-free clusters. If a glass is successfully made from a cobalt-doped SmFe₁₂ liquid, it would contain fewer Sm-free clusters than a pure SmFe₁₂ glass. The lower content of Sm-free clusters would facilitate the formation of ThMn₁₂-type crystals through annealing of the glass.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113947"},"PeriodicalIF":3.1,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068817","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":"A quantum-transformer hybrid architecture for polymer property prediction: Addressing data sparsity issues","authors":"Aodong Zhang ,&nbsp;Chengke Bao ,&nbsp;Zhanbo Zhu ,&nbsp;Weidong Ji","doi":"10.1016/j.commatsci.2025.113950","DOIUrl":"10.1016/j.commatsci.2025.113950","url":null,"abstract":"<div><div>Polymers have been used in various applications, and accurate prediction of polymer properties is important for their application and design. Although machine learning has demonstrated excellent performance, existing models still have limitations in dealing with complex nonlinear relationships and sparse datasets. This study proposes a novel solution - a PolyQT model that combines quantum neural networks (QNNs) with the Transformer architecture. The model aims to take advantage of quantum computing to enhance the modeling capability of complex nonlinear relationships while alleviating the data sparsity problem and improving the prediction accuracy of polymer features through its special structural design. Prediction experiments for six key features, namely ionization energy, dielectric constant, glass transition temperature, refractive index, crystallization trend and polymer density,show the significant advantages of the model: on the complete dataset, the R<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> values of ionization energy, dielectric constant, glass transition temperature, refractive index reach and polymer density 0.85, 0.77, 0.85, 0.83 and 0.92, respectively, which are better than those of all the benchmark models; and the R<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> value of crystallization trend is 0.27, which is not worse than that of most of the benchmark models. The R<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> of the PolyQT model is always better than that of the classical Transformer under different data sparsity conditions, such as 40%, 60%, and 80%, indicating its superiority in sparse data processing. In addition, by comparing experiments with different numbers of quantum bits, we find that the model performs best with eight quantum bits, further exploring the critical role of the quantum mechanism in the model. Although quantum computing technology is still evolving, this study highlights the potential of quantum mechanics in predicting polymer properties, offers new insights for further understanding and optimizing these properties, and suggests promising directions for interdisciplinary research.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113950"},"PeriodicalIF":3.1,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068816","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":"Estimation of 3D grain size distributions from 2D sections in real and simulated microstructures","authors":"Thomas van der Jagt ,&nbsp;Martina Vittorietti ,&nbsp;Karo Sedighiani ,&nbsp;Cornelis Bos ,&nbsp;Geurt Jongbloed","doi":"10.1016/j.commatsci.2025.113949","DOIUrl":"10.1016/j.commatsci.2025.113949","url":null,"abstract":"<div><div>Obtaining information about the 3D grain size distribution of metallic microstructures is crucial for understanding the mechanical behavior of metals. This paper addresses the problem of estimating the 3D grain size distribution from 2D cross sections. This is a well-known stereological problem and different estimators have been proposed in the literature. We propose a statistical estimation procedure that provides consistent estimates without relying on arbitrary binning choices. When applying this procedure to space filling structures, we investigate the impact of the choice of grain shape and propose a heuristic to choose the best grain shape. To validate our approach, we employ simulations using Laguerre–Voronoi diagrams and apply our methodology to a sample of Interstitial-Free steel, obtained via EBSD.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113949"},"PeriodicalIF":3.1,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070576","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":"Morphological evolution of γ' and γ'' precipitation in a model superalloy: Insights from 3D phase-field simulations","authors":"Chan Wang ,&nbsp;Muhammad Umair ,&nbsp;Yuxun Jiang ,&nbsp;Dhanunjaya K. Nerella ,&nbsp;Muhammad Adil Ali ,&nbsp;Ingo Steinbach","doi":"10.1016/j.commatsci.2025.113972","DOIUrl":"10.1016/j.commatsci.2025.113972","url":null,"abstract":"<div><div>This study explores the role of nucleation conditions of γ'' and γ' strengthening phases in determining the microstructural characteristics of Ni-based superalloys. A 3D phase-field model is employed to investigate the competitive growth behavior of these phases under aging conditions at 850 K. The analysis reveals that the initial nucleation conditions significantly affect the equilibrium phase morphology, including size dispersion and spatial distribution, while the final equilibrium volume fractions remain constant. Equal initial nucleation densities of γ'' and γ' phases promote a more uniform spatial distribution, reduced size dispersion, and decreased von Mises stress, leading to improved precipitation strengthening. This is particularly important, as both precipitate phases show an opposite sign of the misfit compared to the matrix. This leads to a minimum state of elastic energy for an even distribution of precipitates in an alternating setting and allows for tuning of the equilibrium fraction, constrained by elastic interaction. These findings highlight the importance of optimizing preferential nucleation to enhance the microstructure and properties of Ni-based superalloys.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113972"},"PeriodicalIF":3.1,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143948121","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":"New descriptors of connectivity-bottleneck effects improve understanding and prediction of diffusive transport in pore geometries","authors":"Sandra Barman ,&nbsp;Holger Rootzén ,&nbsp;David Bolin","doi":"10.1016/j.commatsci.2025.113942","DOIUrl":"10.1016/j.commatsci.2025.113942","url":null,"abstract":"<div><div>Bottlenecks can drastically reduce transport through porous materials. Previous work has concentrated on constriction-bottlenecks caused by variations in pore size. Here we study connectivity-bottlenecks, which are caused by many paths in the pore network passing through the same small part of the material. We develop three new connectivity descriptors, geodesic channel-strength, pore size-channels, and the closed pore-tortuosity that capture these effects.</div><div>Five sets of computer-generated pore geometries with a wide variation in characteristics were used to evaluate the effect bottlenecks have on diffusive transport. We show that low connectivity as measured by the new bottleneck descriptors, can decrease diffusive transport drastically, but that in these data sets constriction-bottlenecks had a smaller effect. We also show that path-lengths and connectivity-bottlenecks can be highly correlated and adjustments using theoretical models of diffusive transport can help separate the effects. We provide a freely available software MIST that can be used to measure connectivity-bottleneck effects.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113942"},"PeriodicalIF":3.1,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068970","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}