Computational Materials Science最新文献

{"title":"Exploring the role of Nb/Pd doping on the resistance to oxygen poisoning on the ZrCo(110) surface: A first-principles study","authors":"Xingliang Xiang ,&nbsp;Fang He ,&nbsp;Binjing Zhang ,&nbsp;Huaqin Kou ,&nbsp;Fang Wang","doi":"10.1016/j.commatsci.2025.114139","DOIUrl":"10.1016/j.commatsci.2025.114139","url":null,"abstract":"<div><div>In practice, zirconium–cobalt (ZrCo) alloys are usually poisoned by various impurity gases, resulting in severe loss of hydrogen storage performance. This study is dedicated to revealing the influence of Nb/Pd doping on oxygen poisoning resistance of ZrCo-based system on the basis of the density functional theory. Adsorption energies are employed to evaluate the adsorption performance of oxygen molecule on the ZrCo(110) surface, demonstrating that the Nb/Pd doping leads to a degraded adsorption capability. It was also discovered that the dopants are unfavorable for the oxygen atom adsorption at the hollow sites. The crystal orbital Hamilton population analysis further confirms that the doping weakens the chemical bonding between oxygen atom and adjacent atoms. In addition, the diffusion barrier for oxygen atom is determined by the climbing image nudged elastic band method. The results show that there is a higher diffusion barrier for the Pd doping for the surface migration and subsurface penetration, thereby enhancing the resistance of the alloy to oxygen poisoning. As compared, the Nb doping exhibits an opposite trend for diffusion behavior. This work is expected to offer valuable insights into the mechanism of oxygen poisoning on the ZrCo(110) surface after element doping, beneficial to the development of hydrogen storage materials for practical applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114139"},"PeriodicalIF":3.1,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704260","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 phase field model for coupling diffusion-deformation-fracture multi-physics in porous electrodes","authors":"Lianhua Ma ,&nbsp;Yizhou Lan ,&nbsp;Yongyi Li ,&nbsp;Biao Wang","doi":"10.1016/j.commatsci.2025.114149","DOIUrl":"10.1016/j.commatsci.2025.114149","url":null,"abstract":"<div><div>With the rapid advancements in electric vehicles and renewable energy technologies, Li-ion batteries (LIBs) play a crucial role as primary energy storage devices. However, as battery sizes increase and performance demands rise, the reliability and durability of battery components become paramount. In this investigation, a phase field model coupling diffusion-deformation-fracture multi-physics in porous electrodes is developed and implemented numerically through secondary development based on the Uer-defined element (UEL) subroutine of the commercial software ABAQUS. The model without pre-existing crack is capable of simulating efficiently the behaviors of crack initiation, propagation, and crack merging of porous electrodes coupled Li-ion diffusion-induced stress, enabling the complex crack propagation mechanism of coupling chemical and mechanical phenomena due to the presence of pores. The research findings reveal that both hydrostatic stress and the resultant concentration variations significantly influence crack propagation in porous electrodes. Concurrently, the crack width broadens with increasing crack length scale parameter. Lower critical energy release rates induce earlier crack initiation and accelerate crack propagation velocity in porous electrodes. These results contribute to a deeper understanding of the structural integrity and performance of porous electrodes in LIBs, and have implications for enhancing their reliability and performance in the design and optimization of LIBs.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114149"},"PeriodicalIF":3.1,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704165","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":"Size-dependent power laws for edge dislocations in Nickel superalloys: A molecular dynamics study","authors":"Divyeshkumar A. Mistry ,&nbsp;Amuthan A. Ramabathiran","doi":"10.1016/j.commatsci.2025.114122","DOIUrl":"10.1016/j.commatsci.2025.114122","url":null,"abstract":"<div><div>We present in this work computational evidence, using molecular dynamics simulations, of a size effect in the relationship between the critical resolved shear stress for edge dislocation motion in nickel superalloys and the size of <span><math><msup><mrow><mi>γ</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> precipitates, under certain conditions. We model the superalloy as periodically spaced cubic <span><math><msup><mrow><mi>γ</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> precipitates inside a uniform <span><math><mi>γ</mi></math></span> matrix. We then analyze the motion of paired edge dislocations in the <span><math><mi>γ</mi></math></span> phase when subject to an external shear stress for various volume fractions of the <span><math><msup><mrow><mi>γ</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> precipitate for a wide range of temperatures, from 300 K to 700 K. While the variation of dislocation velocity is not significant, the critical resolved shear stress is found to exhibit a power law dependence on the volume fraction of the <span><math><msup><mrow><mi>γ</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> precipitate with two distinct regimes which have similar exponent but markedly different prefactors; we also observe that this two-regime behavior remains true across a wide range of temperatures. We present a detailed analysis of this behavior and reduce it to a linear dependence of the critical resolved shear stress on the length of the <span><math><msup><mrow><mi>γ</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> precipitate along the direction of dislocation motion. We further identify the critical length scale underlying the transition between the two observed regimes as the total core width of the paired dislocations in a pure <span><math><msup><mrow><mi>γ</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> system, which includes in addition to the complex stacking fault separating the partials of the paired dislocations the width of the anti-phase boundary that is formed between the super-dislocations. We present auxillary results using spherical precipitates that exhibit the same trend, but a full analysis of the interplay between size of the precipitate, volume fraction, and other related factors is not pursued in this work. Despite the special configurations considered in this work, the results presented here highlights non-trivial size-dependent effects, provides new details on the strengthening effect of <span><math><msup><mrow><mi>γ</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> precipitates in nickel superalloys, and has important implications for larger scale dislocation dynamics studies for nickel superalloys.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114122"},"PeriodicalIF":3.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144703924","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 studies of electronic and optical properties: Bulk, monolayer, and bilayer GeSe","authors":"Attia Batool ,&nbsp;Muhammad Imran Saleem ,&nbsp;Youqi Zhu ,&nbsp;Xilan Ma ,&nbsp;Chuanbao Cao","doi":"10.1016/j.commatsci.2025.114138","DOIUrl":"10.1016/j.commatsci.2025.114138","url":null,"abstract":"<div><div>The control over the thickness of layered structures is a crucial approach for tailoring the electronic, optical, and mechanical properties of two-dimensional transition metal chalcogenide semiconductors, which serve as a promising foundation for the future advanced energy-harvesting technologies. Here, we systematically investigated the layer-dependent properties of germanium selenide (GeSe) by performing theoretical density functional theory (DFT) calculations across bulk, monolayer and bilayer structures. The results reveal significant variations in the bandgap corresponding to changes in the layer number, underscoring the pivotal role of layer engineering in modulating the electronic structures of GeSe. The electronic band structure of GeSe was investigated by employing two different approaches: the generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) and HSE06 functional, while also considering the influence of spin-orbit coupling (SOC). The inclusion of SOC resulted in a notable reduction in the electronic bandgap of bulk GeSe. This study investigates the optical properties, exploring how layer thickness influences parameters, including optical conductivity, absorption coefficient and refractive index. This comprehensive theoretical investigation provides crucial insights into the layer-dependent behavior of monochalcogenides GeSe, laying the groundwork for the development and optimization of GeSe-based future optoelectronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114138"},"PeriodicalIF":3.1,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144694902","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":"Modernizing FNCT data handling in polymer labs: Towards efficient management","authors":"Markus Schilling ,&nbsp;Niklas Marschall ,&nbsp;Ute Niebergall ,&nbsp;Martin Böhning","doi":"10.1016/j.commatsci.2025.114085","DOIUrl":"10.1016/j.commatsci.2025.114085","url":null,"abstract":"<div><div>A streamlined Python-based workflow for transforming Full-Notch Creep Test (FNCT) data into organized, machine-actionable formats is presented. The workflow automates the conversion of raw FNCT data from classic CSV and Excel files into structured outputs that facilitate future semantic integration. Emphasizing practical data handling, the approach includes automation scripts for efficient data extraction, transformation, and storage, which culminate in well-ordered files. This transformation paves the way for potential semantic data integration and facilitates access for users with varying levels of digital experience to enhanced data management in polymer research and testing.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114085"},"PeriodicalIF":3.1,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685957","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":"The impact of minor non-stoichiometry on sintering behavior: A phase-field study","authors":"Brandon Battas ,&nbsp;Michael W.D. Cooper ,&nbsp;Conor O.T. Galvin ,&nbsp;Michael R. Tonks","doi":"10.1016/j.commatsci.2025.114100","DOIUrl":"10.1016/j.commatsci.2025.114100","url":null,"abstract":"<div><div>In this work, we apply a mesoscale phase-field approach to investigate the impact of small stoichiometric deviations on the sintering behavior of oxide ceramics, using UO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> as a representative test material. Properties derived from atomistic simulations are incorporated into a modified grand potential phase-field sintering model. We focus on UO<span><math><msub><mrow></mrow><mrow><mn>2</mn><mo>+</mo><mi>x</mi></mrow></msub></math></span> with <span><math><mrow><mi>x</mi><mo>≤</mo><mn>0</mn><mo>.</mo><mn>01</mn></mrow></math></span>, which is typically considered within the stoichiometric range. Two-dimensional and three-dimensional simulations are conducted using the MOOSE framework, spanning both small-scale particle interactions and large-scale systems with hundreds of particles. Results indicate that densification accelerates with increasing <span><math><mi>x</mi></math></span>, though its effect diminishes at higher temperatures. A slight stoichiometric deviation (<span><math><mrow><mi>x</mi><mo>=</mo><mn>0</mn><mo>.</mo><mn>01</mn></mrow></math></span>) enhances densification by 79% in 3D simulations. Additionally, 2D simulations are found to underestimate the densification rate and exaggerate the influence of <span><math><mi>x</mi></math></span>, primarily due to there being less fast surface diffusion.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114100"},"PeriodicalIF":3.1,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685952","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":"Valence electron concentration-dependent stability of L12, D023, and D022 ordered phases in high-entropy alloys","authors":"Hiroshi Mizuseki ,&nbsp;Ryoji Sahara ,&nbsp;Kenta Hongo","doi":"10.1016/j.commatsci.2025.114114","DOIUrl":"10.1016/j.commatsci.2025.114114","url":null,"abstract":"<div><div>We investigate the valence electron concentration (VEC) dependence of semi-ordered phases (SOPs) in high-entropy alloys (HEAs) via first-principles calculations. Fifteen equiatomic quaternary alloys composed of Al, Fe, Co, Ni, Cu, and Zn, along with non-equiatomic CrFeCoNi alloys, are analyzed. Formation energies of L1<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, D0₂₂, D0₂₃, and random solid solution (RSS) phases are evaluated. The results reveal that SOPs consistently exhibit lower formation energies than RSS. Although D0₂₃ phases have not yet been experimentally observed in HEAs, they are predicted to stabilize in specific intermediate VEC regions depending on composition, bridging the stability regimes of L1<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and D0₂₂. These findings clarify VEC-dependent stability trends and provide insights into conditions favoring D0₂₃ formation in HEAs.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114114"},"PeriodicalIF":3.1,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685954","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 of grain boundaries on the evolution behavior of irradiation defects in austenitic steels","authors":"Ming-Jun Li,&nbsp;Shu-Yi Jiang,&nbsp;Ye-Xing Yang,&nbsp;Zhen-Feng Tong","doi":"10.1016/j.commatsci.2025.114133","DOIUrl":"10.1016/j.commatsci.2025.114133","url":null,"abstract":"<div><div>This study simulated cascade collision process of primary knock-on atoms with an energy of 10 keV in austenitic stainless steel alloy system (Fe-18at.%Cr-10at.%Ni) and grain boundary systems (Σ3(111), Σ3(112), Σ27(115)) at different temperatures using molecular dynamics. The extent of material damage after the cascade process in alloy systems—both with and without grain boundaries—was analyzed, along with the associated defect types. The stability of point defects at grain boundaries was first evaluated through molecular statics simulations, followed by molecular dynamics simulations to further investigate underlying mechanisms of grain boundary effects. The strength of the grain boundary effect could be evaluated by calculating the absorption efficiency. Computational results demonstrate that the formation energy of point defects near absorption-sink grain boundaries decreases significantly. A positive correlation exists between grain boundary energy and defect absorption capacity, where grain boundaries with strong absorption sinks can effectively capture and stabilize defects at their interfaces. Therefore, from a microscopic perspective, it is revealed that grain boundaries can play a role in strong absorption traps, which provides theoretical guidance for the subsequent study of grain boundary effects.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114133"},"PeriodicalIF":3.1,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685956","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":"Review of molecular dynamics simulation in extraction metallurgy","authors":"Weichen Yang ,&nbsp;Zhe Gao ,&nbsp;Shaoxiong Li ,&nbsp;Linxing Deng ,&nbsp;Biao Liang ,&nbsp;Xiangfeng Kong ,&nbsp;Xiumin Chen ,&nbsp;Dachun Liu ,&nbsp;Bin Yang","doi":"10.1016/j.commatsci.2025.114111","DOIUrl":"10.1016/j.commatsci.2025.114111","url":null,"abstract":"<div><div>Molecular dynamics (MD) simulations play an essential role in making up for the limitations of conventional methods used to study the microstructure and properties of substances. This article firstly reviews the development history and application fields of MD simulations, introduces the basic theories and methods of molecular dynamics simulation, and summarizes the commonly used potential functions and simulation algorithms. Secondly, it focuses on the application of MD simulation methods in the field of metallurgical engineering, and reviews the current status and recent advances in their application to the study of metallurgical slag, diffusion process and interfacial behaviors, which provides a strong support for a deeper understanding of the microscopic behaviors of metals, alloys and other materials. The paper also reviews the common MD simulation software used in metallurgy and discusses their specific applications in simulating complex metallurgical systems. Finally, the application of molecular dynamics simulation in metallurgy is summarized, challenges are presented, and future developments in the field are envisaged.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114111"},"PeriodicalIF":3.1,"publicationDate":"2025-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665521","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":"POAT: Material property prediction from limited data via Pointwise Distance Distribution and Offset Attention","authors":"Zexi Yang,&nbsp;Qi Yu,&nbsp;Yapeng Zhan,&nbsp;Boran Li,&nbsp;Jiying Liu","doi":"10.1016/j.commatsci.2025.114104","DOIUrl":"10.1016/j.commatsci.2025.114104","url":null,"abstract":"<div><div>The properties of the material determine the various applications of the material. In the last decades, material properties have often been determined through trial-and-error experiments, which are slow and costly, or Density Functional Theory (DFT) calculations, which are computationally intensive and limited in terms of material structure. Recently, an encoding method called Pointwise distance distribution (PDD) has achieved impressive results in representing crystal structures. However, this method is unable to effectively deal with the periodicity and denseness problems of crystals with complex structures, which is not conducive to predicting material properties. In this paper, we propose a transformer model based on <strong>P</strong>ointwise distance distribution encoding and <strong>O</strong>ffset <strong>AT</strong>tention mechanism (<strong>POAT</strong>). Our network can represent crystal structures in a flexible manner and effectively handle crystal periodicity and denseness problems. Numerical experiments on the JARVIS-DFT and MatBench structure datasets show that the proposed model achieves the state-of-the-art performance in most of the property prediction tasks, particularly demonstrating superior robustness when the training data is limited. The POAT model also shows significant efficiency advantages in training and prediction time compared to graph network models. An ablation study further investigates the importance of the offset attention mechanism in the POAT model. Furthermore, the developed model is applied to predict the heat capacity, further illustrating the versatility of the model.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114104"},"PeriodicalIF":3.1,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663517","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}