Computational Materials Science最新文献

{"title":"Co-adsorption of O and Cl on Ti(0 0 0 1) surface: A microscopic study by DFT and AIMD","authors":"B.Y. Feng ,&nbsp;R. Liu ,&nbsp;W.Z. Chen ,&nbsp;J.Y. Liu ,&nbsp;H.Z. Niu ,&nbsp;R. He ,&nbsp;X.W. Bo ,&nbsp;Q. Liu ,&nbsp;X.M. Li ,&nbsp;Y.L. Liu","doi":"10.1016/j.commatsci.2024.113643","DOIUrl":"10.1016/j.commatsci.2024.113643","url":null,"abstract":"<div><div>The co-adsorption mechanism of O and Cl on Ti surface under marine condition at the atomic scale is crucial, but remains unclear. In the present work, the co-corrosion model of O and Cl on Ti surface under O-rich and Cl-rich conditions was successfully established to study the dynamical diffusion behavior, adsorption process and atomic bonding interaction of O and Cl in pre-oxidized Ti and NaCl coated or deposited Ti by using the density functional theory and ab initio molecular dynamics method. The present adsorption results are consistent with the observed experimental phenomena. More atomic details and the bonding interaction between Cl, O and Ti during the co-corrosion process are revealed to promote understanding of the puzzles about active oxidation. It is found that, both O and Cl tend to adsorb on the surface of the oxide, and Cl diffuses more easily than O. Cl can adsorb on the top Ti atom, pull Ti from the surface to form vacancy and promote the internal oxidation. In addition, O penetrates into the inner layer more easily than Cl. O can improve the Cl-Ti surface reactivity by diffusing inward through the hcp site to form a thick and porous corrosion layer with a large number of defects. Further, several feasible ways for improving the corrosion resistance under salt spray condition are recommended for the design of novel anti-corrosion metals or alloys.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113643"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151128","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":"Concept for databased material property description along the process chain press hardening: Implementing the Digital Material Twin and the Digital Material Shadow","authors":"Jing Wang,&nbsp;Hannah Naber,&nbsp;Marc Ackermann,&nbsp;Frederike Brasche,&nbsp;Alexander Gramlich,&nbsp;Ulrich Krupp","doi":"10.1016/j.commatsci.2025.113666","DOIUrl":"10.1016/j.commatsci.2025.113666","url":null,"abstract":"<div><div>A Digital Twin is a virtual representation of a corresponding process of a physical object. In the context of Industry 4.0, a Digital Twin provides new opportunities for production optimization and failure prediction. Therefore, both industry and scientific research show increasing interest in Digital Twins. One of the most important sectors in the production value chain is materials engineering, which plays a very important role in the product properties and processing strategies. However, a unified material description approach for material digitalization, which is crucial for, e.g. material database setup, and strategies for implementation into real-time production are still controversial. Therefore, we suggest two concepts for implementing materials into the digital representations of production processes, an integrated digital description of the material and its properties and an extended Digital Material Twin, eDMT, by which the material processing information can be found. Furthermore, we provide an example concerning one processing chain of steel for the explanation of the eDMT concept. In contrast to the data-intensive eDMT, a dimensionality-reduced concept is suggested for the implementation of eDMT to control production processes in real-time, a Digital Material Shadow (DMS). The DMS is defined as a knowledge- and sensor-data-based, computational-efficient, simultaneous analysis and description of the material during production. Our approach defines a modular framework exemplified for press hardening of steel to thoroughly describe a material and its development during processing and production.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113666"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151705","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}

{"title":"Machine learning research advances in energy storage polymer-based dielectrics","authors":"Qixin Yuan ,&nbsp;Dong Yue ,&nbsp;Zhe Zhang ,&nbsp;Yu Feng ,&nbsp;Qingguo Chen","doi":"10.1016/j.commatsci.2024.113651","DOIUrl":"10.1016/j.commatsci.2024.113651","url":null,"abstract":"<div><div>In the new circumstances of modern scientific research combining advanced analytics and artificial intelligence, the application of machine learning (ML) to energy storage dielectrics has become the focus of research attention in this field. In this review, the current disciplinary fields and basic workflow of ML applications are summarized and the important impact of ML in energy storage polymer-based dielectric research is emphasized, with a focus on enabling rapid performance prediction and accelerating the research and development of novel materials. The content focuses on several common methods and representative algorithms for establishing databases, including dataset collection results, model calculation results, and experimental verification results. Moreover, the advantages and disadvantages of each method of dataset collection and the accuracy and reliability of each algorithm prediction application are summarized and compared. Finally, based on ML’s impact on the research field of energy storage polymer, its prospects and challenges are discussed. This review not only provides the latest progress of existing researchers in using ML in energy storage polymers but also looks forward to providing new modes for the preparation of high-energy storage polymer-based dielectrics through ML.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113651"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151782","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":"Orientation selection in alloy dendritic evolution during melt-pool solidification","authors":"Saurabh Tiwari,&nbsp;Supriyo Ghosh","doi":"10.1016/j.commatsci.2025.113664","DOIUrl":"10.1016/j.commatsci.2025.113664","url":null,"abstract":"<div><div>Investigations of directionally solidifying melt pools during metal additive manufacturing (AM) reveal that the resulting subgrain cellular structures often grow along crystalline orientations different from the temperature gradient direction, some of which are not even along preferred crystallographic directions. It is well-known that dendrite orientation results from the growth competition between the heat flow direction and preferred crystallographic orientation. Specifically, the competition between interfacial anisotropy and process anisotropy (thermal gradient and interface velocity) during directional solidification leads to rich morphological diversity of the resulting dendritic structures, including tilted dendrites and seaweed patterns. The orientation selection mechanisms of such patterns remain unexplored at high velocity in the frame of AM. This study examines the tilted growth of cellular-dendritic arrays as a function of the misorientation angle (<span><math><msub><mrow><mi>θ</mi></mrow><mrow><mi>R</mi></mrow></msub></math></span>) between the thermal gradient and crystal lattice directions and other relevant control parameters. We use a phase-field model to explore dendritic evolution in a binary alloy during high-velocity solidification in two-dimensions. We find marked effects of thermal gradient, growth velocity, alloy composition, and anisotropy parameters on the possible growth directions and the primary arm spacing, constitutional undercooling, microsegregation, and secondary phases that arise during dendritic solidification. Our work provides a detailed yet concise presentation on the tilted growth and morphological transition for a broad range of thermal conditions in the high-velocity regime and the full range of <span><math><msub><mrow><mi>θ</mi></mrow><mrow><mi>R</mi></mrow></msub></math></span> for establishing orientation selection maps. These results reasonably agree with experimental measurements and should have qualitative relevance for controlling the subgrain structure, chemical segregation, and texture randomization in a wide range of commercial dendrite materials relevant to AM.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113664"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151136","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":"Insight into phase stability and mechanical behavior of HfB2 and HfB12 under high pressures and high temperatures: A first−principles investigation","authors":"N. Jampaiboon ,&nbsp;C. Atthapak ,&nbsp;W. Sukmas ,&nbsp;S. Khamkaeo ,&nbsp;T. Bovornratanaraks ,&nbsp;B. Alling ,&nbsp;A. Ektarawong","doi":"10.1016/j.commatsci.2025.113662","DOIUrl":"10.1016/j.commatsci.2025.113662","url":null,"abstract":"<div><div>Previous attempts to synthesize pure crystalline hafnium dodecaboride (HfB₁₂) have been unsuccessful, raising doubts about its existence as one of the thermodynamically stable phases in the binary Hf<span><math><mo>−</mo></math></span>B system. In this work, we employ first-principles calculations based on density functional theory and quasi-harmonic approximation to evaluate the phase stability of HfB₁₂ with respect to its competing phases, in particular HfB₂, across a range of pressures of 0<span><math><mo>−</mo></math></span>20 GPa and of temperatures of 0<span><math><mo>−</mo></math></span>1200 K to determine the conditions under which HfB₁₂ is stable from the thermodynamic aspect. Our results suggest that HfB₁₂ could be thermodynamically stabilized only at temperatures higher than <span><math><mo>∼</mo></math></span>1100 K and within a narrow pressure range that broadens with increasing temperature. On the contrary, HfB₂ is identified as a thermodynamically stable phase in the Hf<span><math><mo>−</mo></math></span>B system for all considered temperatures and pressures. By investigating the mechanical behaviors and phonon dispersion curves of HfB₂ and HfB₁₂, we confirm that the two compounds are mechanically and dynamically stable. Also, we demonstrate that HfB₂ exhibits superhard behavior with a Vickers hardness exceeding the superhard threshold of 40 GPa, while the values for Vickers hardness of HfB₁₂ are predicted to fall slightly below the threshold. This comprehensive study of HfB₂ and HfB₁₂ sheds light on their phase stability and mechanical behavior, offering a valuable insight into future synthesis of the materials and their potential uses as hard-coating materials for cutting tools.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113662"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151137","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":"Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study","authors":"Balaram Thakur ,&nbsp;Xuejun Gong ,&nbsp;Andrea Dal Corso","doi":"10.1016/j.commatsci.2025.113677","DOIUrl":"10.1016/j.commatsci.2025.113677","url":null,"abstract":"<div><div>This study investigates the thermodynamic properties of face-centered cubic lead (fcc-Pb) using ab-initio methods within the quasi-harmonic approximation (QHA), examining the influence of spin–orbit coupling (SOC) and the exchange–correlation functionals. Two types of ultrasoft pseudopotential (US-PP) are considered: one that excludes (scalar relativistic PP) and one that includes the SOC effects (fully relativistic PP). Further, for each PP, we test the performance of three popular exchange–correlation functionals: Perdew-Burke-Ernzerhof generalized gradient approximation (PBE) (Perdew <em>et al.</em> Phys. Rev. Lett. 77, 3865 (1996)), PBE modified for dense solids (PBEsol) (Perdew <em>et al.</em> Phys. Rev. Lett. 100, 136,406 (2008)), and local density approximation (LDA) (Perdew <em>et al.</em> Phys. Rev. B 23, 5048 (1981)). We calculate the Helmholtz free energy, incorporating lattice vibrations (phonons) and electronic excitation contributions. The estimated equation of state (at 4 K and 301 K), phonon dispersions (at 100 K and 300 K), mode-Grüneisen parameters (γ<strong>_q</strong>_η) (at 100 K), volume thermal expansion coefficient (β), isobaric heat capacity (C_P), bulk modulus (B_S), and thermodynamic average Grüneisen parameter (γ) are compared with the available experimental and theoretical studies. Moreover, the 0 K pressure-dependent elastic constant-coefficient (C_ij) of fcc lead and Pugh ratio, Debye temperature, and longitudinal and transverse sound velocities for polycrystalline lead are presented. The contributions of electronic excitations in all the thermodynamic properties are found to be negligible. With increasing pressure, the role of spin–orbit effects decreases but does not vanish. Our findings demonstrate that SOC leads to results distinct from the SR approach, but agreement with the experiment is not consistently improved by including SOC.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113677"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151712","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":"Crystallization of h-BN by molecular dynamics simulation using a machine learning interatomic potential","authors":"Yu-Qi Liu ,&nbsp;Hai-Kuan Dong ,&nbsp;Ying Ren ,&nbsp;Wei-Gang Zhang ,&nbsp;Wei Chen","doi":"10.1016/j.commatsci.2024.113621","DOIUrl":"10.1016/j.commatsci.2024.113621","url":null,"abstract":"<div><div>This study employs machine learning-driven molecular dynamics simulations to investigate the structure and physical properties of hexagonal boron nitride (h-BN) across a wide temperature range. A novel machine learning potential, neuroevolution potential, trained using first-principles calculations, is utilized for high-accuracy and efficient atomic-level simulations. Results reveal that slower cooling rates enhance the crystallinity and mechanical properties of h-BN. The unique temperature dependence of the elastic modulus and anisotropic thermal conductivity of h-BN are also elucidated. Furthermore, a predictive model is developed to estimate the tensile strength of low-density porous h-BN, providing a theoretical foundation for its potential applications in various fields such as electronics, aerospace, and energy storage.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113621"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150876","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":"Electronic properties of two-dimensional nanocarbons formed by truxene-like building blocks","authors":"Davi Bezerra Bastos ,&nbsp;Eduardo Costa Girão ,&nbsp;Vincent Meunier ,&nbsp;Paloma Vieira Silva","doi":"10.1016/j.commatsci.2024.113622","DOIUrl":"10.1016/j.commatsci.2024.113622","url":null,"abstract":"<div><div>Nanocarbons obtained from well-known molecular precursors can provide nanostructures with a diversity of electronic behaviors. In addition to an array of theoretical results, experimental studies have motivated developments in the field with the growth of quantum dots with nontrivial configurations of nonhexagonal rings. For example, a truxene (Trx) molecular unit can display either a <span><math><mrow><mi>s</mi><msup><mrow><mi>p</mi></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span>-carbon-containing configuration or a full-<span><math><mrow><mi>s</mi><msup><mrow><mi>p</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> variation. The <span><math><mrow><mi>s</mi><msup><mrow><mi>p</mi></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span> case has a large gap between its frontier states, unlike the <span><math><mrow><mi>s</mi><msup><mrow><mi>p</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> counterpart, which has unpaired electrons. Here, we use computational simulations to propose a set of Trx-based 2D nanocarbons with electronic properties dictated by the anchoring points of the block-to-block connections. The interplay between Trx’s molecular levels and details of the 2D lattices results in systems ranging from metals to wide-gap semiconductors. This versatility is rationalized in terms of <span><math><mi>π</mi></math></span> bonds formed through unpaired electrons from sequential Trxs, as verified with the aid of a graph-theoretical analysis.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113622"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151103","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 first-principles study on photocatalytic water splitting of XP/SnC (X = B, Ga) heterojunctions","authors":"Xu Li,&nbsp;Songyang Li,&nbsp;Jingjun Chen,&nbsp;Zelong Ma,&nbsp;Danni Wang,&nbsp;Peisong Lu,&nbsp;Wenjie Chen,&nbsp;Baoan Bian","doi":"10.1016/j.commatsci.2025.113741","DOIUrl":"10.1016/j.commatsci.2025.113741","url":null,"abstract":"<div><div>In this work, we propose XP/SnC (X = B, Ga) van der Waals heterojunctions as the photocatalyst to split water. The first-principles calculations demonstrate that the BP/SnC heterojunction exhibits a Z-scheme band alignment and the GaP/SnC has a type-II band alignment. Both heterojunctions show the same direction of the build-in electric field. BP/SnC heterojunction fulfills the requirement of photocatalytic water splitting from pH = 0 to pH = 7, whereas the GaP/SnC heterojunction does not. Moreover, applied compressive strain improves the electronic properties of GaP/SnC to achieve photocatalytic water splitting. In addition, both heterojunctions display broad optical absorption spectra and good optical absorption performance. Thus XP/SnC (X = B, Ga) heterojunctions have the potential application in the field of photocatalytic water splitting.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113741"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143352663","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":"Determining the formation enthalpies and phase diagram of high-density uranium fuels by mixing GGA and GGA + U calculations.","authors":"Mengqian Zou ,&nbsp;Haoying Dong ,&nbsp;Yonghong Lu ,&nbsp;Ting Wang ,&nbsp;Danke Su ,&nbsp;Yifan Wang ,&nbsp;Xiaoqiang Pan ,&nbsp;Yu Zou","doi":"10.1016/j.commatsci.2024.113626","DOIUrl":"10.1016/j.commatsci.2024.113626","url":null,"abstract":"<div><div>Density Functional Theory (DFT) calculations of formation enthalpies often exhibit significant discrepancies when compared to experimental values, particularly for compounds that transition between localized and delocalized electronic states. This is particularly true for uranium compounds. To mitigate this error, we propose adopting a mixed calculation method that combines the generalized gradient approximation (GGA) with the GGA+U method, as previously suggested, for the calculation of formation enthalpies in nuclear fuel systems. By fitting ten uranium–, silicon–, or carbon-containing binary compounds, we obtained energy corrections (<span><math><msub><mrow><mi>ϵ</mi></mrow><mrow><mi>U</mi></mrow></msub></math></span>, <span><math><msub><mrow><mi>ϵ</mi></mrow><mrow><mi>S</mi><mi>i</mi></mrow></msub></math></span>, <span><math><msub><mrow><mi>ϵ</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span>), which were then applied to the formation enthalpy calculations of the uranium–silicon–carbon ternary compounds U₂₀Si₁₆C₃ and U₃Si₂C₂, with the formation enthalpy of U₂₀Si₁₆C₃ differing from the experimental value by only 20 meV/atom. Further leveraging these calculated formation enthalpies, we constructed the U–Si–C ternary phase diagram, which accurately reproduces all experimentally verified stable phases. Notably, our approach avoids the spurious stable phases predicted by other theoretical methods, such as Fitted Elemental-Phase Reference Energies (FERE) or pure GGA+U calculations, thus demonstrating its improved accuracy in predicting the U–Si–C phase stability.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113626"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150875","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}