Computational Materials Science最新文献

{"title":"Atomic structure modelling and its electronic states analysis of aluminium-related bismuth active centre (BAC-Al) in bismuth-doped optical fibre","authors":"Weirun Zhu ,&nbsp;Baonan Jia ,&nbsp;Shihao Sun ,&nbsp;Pengfei Lu ,&nbsp;Binbin Yan ,&nbsp;Gang-Ding Peng","doi":"10.1016/j.commatsci.2024.113520","DOIUrl":"10.1016/j.commatsci.2024.113520","url":null,"abstract":"<div><div>Bismuth-doped optical fibre (BDF) is a significant potential optical material for optical communication owing to its broad gain spectrum attributed to several bismuth active centres (BACs). In this work, we propose and study a simple model of aluminium-related bismuth active centre (BAC-Al) considering both Al and Bi in a member ring, using first principle methods. We analyse an Al-substituted member-ring with different Bi cases: substituted Bi¹⁺, Bi²⁺ and Bi³⁺ as well as interstitial Bi⁰, BiO, BiOH, and Bi₂O, and found that the interstitial Bi⁰ model produces the energy level diagram similar to that of BAC-Al. In addition, we studied the interstitial Bi⁰ in Al-substituted member-rings with different sizes and shapes. Based on our results, we confirmed that the interstitial Bi⁰ in an Al-substituted six-member-ring produces the best agreement in terms of BAC-Al energy level diagram.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113520"},"PeriodicalIF":3.1,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656931","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":"Effect of change in number of electrons to optical properties and surface plasmon resonance of noble metals","authors":"Muhammad Riswan ,&nbsp;Muhammad Arifin ,&nbsp;Iman Santoso ,&nbsp;Kenji Nawa ,&nbsp;Kohji Nakamura ,&nbsp;Edi Suharyadi","doi":"10.1016/j.commatsci.2024.113519","DOIUrl":"10.1016/j.commatsci.2024.113519","url":null,"abstract":"<div><div>We have performed first-principles calculations to investigate the effect of change in the number of electrons on optical properties of Cu, Ag, and Au metals in visible and near-infrared energy ranges for surface plasmon resonance (SPR) applications in Kretschmann configuration. We find that an increase in the deviation of the number of electrons leads to a decrease in the real part of the optical conductivity, <span><math><mrow><msub><mi>σ</mi><mn>1</mn></msub></mrow></math></span>, and an increase in the real part of the dielectric constant, <span><math><mrow><msub><mi>ε</mi><mn>1</mn></msub></mrow></math></span>, for Ag and Au, but the decrease occurs in Cu. The changes in optical properties correspond to changes in the characteristics of the SPR curves; for Ag and Au, the SPR angle decreases, and the minimum reflectance increases, and in contrast, for Cu, the SPR angle increases, and the minimum reflectance decreases. Band-by-band decomposition analysis identifies that the prominent peak of optical conductivity arises from the interband transitions between the unoccupied uppermost <em>d</em> state and the conduction <em>sp</em>-like state, where an increase in the number of electrons causes a decrease in the prominent peak of optical conductivity in the metal, and vice versa. SPR simulation based on the calculated optical properties delineates the observed trend in SPR measurements. The results provide a scenario to improve the SPR biosensor’s performance by applying an electric field through the change in the number of electrons.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113519"},"PeriodicalIF":3.1,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656940","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":"Ternary transition-metal nitride halide monolayers MNI (M = Zr, Hf) with low thermal conductivity and high thermoelectric figure of merit","authors":"Radhakrishnan Anbarasan ,&nbsp;Duckjong Kim ,&nbsp;Jae Hyun Park","doi":"10.1016/j.commatsci.2024.113508","DOIUrl":"10.1016/j.commatsci.2024.113508","url":null,"abstract":"<div><div>Machine learning-based approaches are promising in pursuing the thermal properties of two-dimensional materials. Here, a comprehensive study of thermal transport and thermoelectric properties of the <span><math><mi>β</mi></math></span>-form of ZrNI and HfNI monolayers, a family of ternary transition-metal nitride halides (TMNH), is presented by employing machine learning-based interatomic potential, Boltzmann transport theory, and first-principles calculations. The monolayer isolation and its stability are confirmed via cleavage energies, phonon dispersions, and ab initio molecular dynamics simulations. At room temperature, the lattice thermal conductivity of the ZrNI and HfNI monolayers are 7.8 W/(m<span><math><mi>⋅</mi></math></span>K) and 11.7 W/(m<span><math><mi>⋅</mi></math></span>K), respectively, which are considerably lower than those of typical 2D materials. The power factor of n-type doped ZrNI layer is 9 times higher than the HfNI monolayer due to high electrical conductivity of ZrNI. Also, the maximum figure of merit values of the n-type ZrNI always appears higher than the HfNI monolayer regardless of temperature. However, both the ZrNI and HfNI layers show superior thermoelectric properties over typical 2D materials. It reveals that the n-type ZrNI monolayer is a beneficial material for thermoelectric applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113508"},"PeriodicalIF":3.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656928","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 to decrypt metal-organic framework-A review","authors":"Shinta Davis,&nbsp;E. Athira,&nbsp;Vijisha K. Rajan","doi":"10.1016/j.commatsci.2024.113537","DOIUrl":"10.1016/j.commatsci.2024.113537","url":null,"abstract":"<div><div>Metal-organic frameworks (MOFs), which are extremely crystalline but have molecular structures, exist at the interface between molecules and materials. The interwoven chemistry of MOFs allows for the construction of a virtually unlimited variety of materials, some of which can be employed in place of porous materials that have previously been used for many applications like gas storage, drug delivery, and so on. Due to the exponential development in the number of MOFs and their potential uses, it is impractical to test them for every prospective usage when novel MOFs are synthesised. Herein lies the significance of computational investigations. The major technique in computational investigations on metal–organic frameworks is the density-functional theory (DFT), which consistently yields atomic charges, electronic energies, molecular geometries, excited states vibrational analyses, NMR spectra, and so on. DFT can decipher the complete MOF clan. This review investigates MOFs and their electrical and optical properties, which can be employed in a variety of applications including catalysis, photoluminescence, absorption, separations, screening, and sensing of various materials utilising DFT and its tools.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113537"},"PeriodicalIF":3.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657001","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 structures of Rb2O and Cs2O stable at high pressures","authors":"Anastassiya V. Mezentseva,&nbsp;Nursultan E. Sagatov,&nbsp;Pavel N. Gavryushkin,&nbsp;Dinara N. Sagatova","doi":"10.1016/j.commatsci.2024.113517","DOIUrl":"10.1016/j.commatsci.2024.113517","url":null,"abstract":"<div><div>In this work, a search for stable structures of Rb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O and Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O was carried out using evolutionary algorithms within the density functional theory. In the studied pressure range of 0–100 GPa, for Rb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O, the transitions <span><math><mrow><mi>F</mi><mi>m</mi><mover><mrow><mn>3</mn></mrow><mrow><mo>̄</mo></mrow></mover><mi>m</mi></mrow></math></span> <span><math><mo>↔</mo></math></span> <span><math><mrow><mi>P</mi><mi>n</mi><mi>m</mi><mi>a</mi></mrow></math></span>-I <span><math><mo>↔</mo></math></span> <span><math><mrow><mi>P</mi><mi>n</mi><mi>m</mi><mi>a</mi></mrow></math></span>-II were detected, which are realized at pressures of 2.6 and 40 GPa, respectively. For Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O, the transitions <span><math><mrow><mi>R</mi><mover><mrow><mn>3</mn></mrow><mrow><mo>̄</mo></mrow></mover><mi>m</mi></mrow></math></span> <span><math><mo>↔</mo></math></span> <span><math><mrow><mi>P</mi><mi>n</mi><mi>m</mi><mi>a</mi></mrow></math></span>-I <span><math><mo>↔</mo></math></span> <span><math><mrow><mi>I</mi><mn>4</mn><mo>/</mo><mi>m</mi><mi>m</mi><mi>m</mi></mrow></math></span> were revealed, which are realized at pressures of 6.3 and 63 GPa. As a result, previously unknown structures were found for these oxides Rb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O-<span><math><mrow><mi>P</mi><mi>n</mi><mi>m</mi><mi>a</mi></mrow></math></span>-II and Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O-<span><math><mrow><mi>I</mi><mn>4</mn><mo>/</mo><mi>m</mi><mi>m</mi><mi>m</mi></mrow></math></span>. According to the calculated phonon dispersion curves, the predicted structures are dynamically stable. Also, the <em>P–T</em> diagram for Rb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O and Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O was calculated for the first time. The electronic properties of the newly predicted high-pressure structures Rb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O-<span><math><mrow><mi>P</mi><mi>n</mi><mi>m</mi><mi>a</mi></mrow></math></span>-II and Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O-<span><math><mrow><mi>I</mi><mn>4</mn><mo>/</mo><mi>m</mi><mi>m</mi><mi>m</mi></mrow></math></span> were investigated, and the band structures and electron density of states (DOS) were calculated.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113517"},"PeriodicalIF":3.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656999","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":"Phase field numerical model for simulating the diffusion controlled stress corrosion cracking phenomena in anisotropic material","authors":"Christian C Mathew ,&nbsp;Jie Song ,&nbsp;Emmanuel Adu-Gyamfi ,&nbsp;Yao Fu","doi":"10.1016/j.commatsci.2024.113528","DOIUrl":"10.1016/j.commatsci.2024.113528","url":null,"abstract":"<div><div>In this study, we develop a phase field numerical model to simulate diffusion-controlled stress corrosion cracking (SCC) in anisotropic materials. Our model is based on multiphysics model involving the electrochemical process, the mechanical response of the material, and the coupling between them. The corrosion system consists of a metallic solid phase immersed in an electrolyte, initially protected by a passive film. The model captures the breakdown of this film, leading to localized pitting corrosion, which subsequently evolves into stress corrosion cracking under the influence of mechanical stress. We employ the Allen-Cahn equation to describe the evolution of the non-conserved phase field variable, representing the metal-electrolyte interface, and the Cahn-Hilliard equation to account for the concentration field dynamics, ensuring volume conservation. The mechanical behavior of the anisotropic material is modeled using crystal plasticity, which accounts for the elastic and plastic deformation of the material, with the degradation due to corrosion incorporated into the stress–strain relationship. We analyze the transition from pitting to cracking in single crystalline, bi-crystalline, and polycrystalline structures. The results demonstrate the capability of the model to capture the complex interactions between electrochemical corrosion and mechanical deformation, providing insights into the pit-to-crack transition in anisotropic materials. The developed phase field numerical model presents a significant advancement in understanding and simulating SCC phenomena, with potential applications in various engineering fields where corrosion is a critical concern.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113528"},"PeriodicalIF":3.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656930","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":"Crystal plasticity study on deformation behavior of dual-phase Ti alloy under biaxial loading conditions","authors":"Zixiang Liu ,&nbsp;Tong Zhao ,&nbsp;Xuexiong Li ,&nbsp;Jinhu Zhang ,&nbsp;Dongsheng Xu ,&nbsp;Rui Yang","doi":"10.1016/j.commatsci.2024.113515","DOIUrl":"10.1016/j.commatsci.2024.113515","url":null,"abstract":"<div><div>Titanium alloys are widely used because of their excellent mechanical properties, but the complex service environment requires a profound understanding of their deformation mechanism and mechanical behavior. The study of biaxial mechanical behavior has been plagued for decades by the inconvenience of experiments and the difficulty of ensuring the accuracy. To get a further understanding of the micromechanical behavior and corresponding deformation mechanisms of duplex titanium alloys under multiaxial loading, crystal plasticity modeling with a spectrum solver was employed in this work. The results were simultaneously analyzed using post-processing and other visualization methods to explore the disparity in deformation mechanisms between uniaxial and biaxial loading scenarios. The uniaxial tensile mechanical response of CP-Ti and Ti64 alloy were well captured using crystal plasticity modeling compared to experimental results, demonstrating both the reliability of the established model and constitutive parameters used. A strengthening effect under biaxial loading occurred owing to unique structural characteristics and mechanical constraints associated with tensile direction of hexagonal crystal structure. The region of strain bands that emerges following an increase in the biaxial ratio indicates that unbalanced biaxial stress loading can cause fracture. Prismatic slip along with basal slip predominantly governs deformation process of Ti64 alloy, while {<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>2</mn></mrow></math></span>} tensile twinning facilitates plastic deformation when there is limited availability of slip systems. These conclusions, on one hand, demonstrate the high-fidelity characteristic of simulation techniques and, on the other, enhance the understanding of the mechanical responses and damage mechanisms in complex service environments.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113515"},"PeriodicalIF":3.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657000","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":"Engineering the optoelectronic properties of ZnS (1100) surface using selected 3d transition metal dopants for enhanced Photoelectrochemical water Splitting: A DFT study","authors":"J.J. Kiptarus ,&nbsp;K.K. Korir ,&nbsp;D.N. Githinji ,&nbsp;H.K. Kiriamiti","doi":"10.1016/j.commatsci.2024.113540","DOIUrl":"10.1016/j.commatsci.2024.113540","url":null,"abstract":"<div><div>ZnS (1100) surface has emerged as a promising photocatalyst for water split- ting due to its rapid generation of electron-hole pairs upon photoexcitation and high hydrogen evolution efficiency. However, its widespread use has been limited by its response to UV spectrum and rapid recombination of charge carriers. Studies have shown that doping ZnS with transition metals can modify its band gap edge and alter its optical properties. Despite this, there are few comprehensive studies that have systematically explore the potential of doped ZnS (1100) surface for Photo-electrochemical (PEC) applications. In this work, the effects of selected transition metal (TM) dopants (Mn, Cu, Co and Fe) on the optoelectronic properties of ZnS (1100) surface using density functional theory approach has been explored. The results showed that the stability of TM dopants in ZnS (1100) surface is dependent on the <em>d</em> character of the TM dopant as well as their concentration and doping site. Further, it was noted that Zn-rich synthesis conditions were favorable for introduction of TM dopants compared to S-rich conditions. Notably, among the dopants studied, Cu exhibited the highest stability, whereas Co, Mn and Fe displayed decreasing levels of stability. Mn and Fe (for dopant concentration between 1–6%) induces reduction of band-gap energy by 15–60% and 19–51%, respectively, while Cu and Co dopants of similar concentrations induced a more dramatic reduction of band gap energy between 37–78% and 26–75%, respectively. Additionally, band-edge alignment analysis showed that ZnS (1100) surface doped with 4% Cu and 2% Co falls below the redox potential of water (H⁺/H₂). Therefore, Cu and Co are anticipated to induce significant blue shift and offer improved PEC activity.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113540"},"PeriodicalIF":3.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656929","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":"Data-driven 2D grain growth microstructure prediction using deep learning and spectral graph theory","authors":"José Niño,&nbsp;Oliver K. Johnson","doi":"10.1016/j.commatsci.2024.113504","DOIUrl":"10.1016/j.commatsci.2024.113504","url":null,"abstract":"<div><div>In this paper, we present an alternative method to grain growth simulations. Traditional grain growth algorithms can be computationally expensive, especially when considering anisotropic grain boundary (GB) properties. The new Semi-Stochastic Grain Growth Prediction (SSGGP) model consists of two main components: a statistical evolution model that predicts the evolution of the GB network spectrum and a conditional diffusion model that generates grain growth morphologies at different time steps. These models are trained on a dataset Niño and Johnson (2024) that contains thousands of microstructures obtained from anisotropic grain growth simulations. We test the effectiveness of our model by comparing microstructure statistics (e.g., grain size distribution, orientation distribution function (ODF), misorientation distribution function (MDF), and GB energy distribution) with those obtained from grain growth simulations. The results indicate that the SSGGP model shows good agreement in terms of these statistics. Moreover, once trained, the SSGGP is almost ten times faster in obtaining the evolved state of a microstructure. We also find evidence for self-similarity of the GB network during steady-state normal anisotropic grain growth.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113504"},"PeriodicalIF":3.1,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656998","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":"4f Electron Localization–Delocalization studies in CeMg3 and PrMg3 alloys under Pressure","authors":"Kabita Rout ,&nbsp;S.K. Mohanta ,&nbsp;S.R. Khandual ,&nbsp;P.K. Swain ,&nbsp;S.N. Mishra","doi":"10.1016/j.commatsci.2024.113514","DOIUrl":"10.1016/j.commatsci.2024.113514","url":null,"abstract":"<div><div>The pressure dependence of magnetic moment in CeMg<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and PrMg<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> has been studied through <em>ab initio</em> electronic structure calculations based on density functional theory (DFT). Positive as well as negative pressure conditions were simulated by different degrees of unit cell compression or expansion and a fit of the total energy to the Birch–Murnaghan equation of state. At ambient and negative pressures, the calculated magnetic moments for both the compounds reveal localized behaviour of 4<span><math><mi>f</mi></math></span> electrons. For increasing positive pressures, the magnetic moment of Ce in CeMg₃ has been observed to diminish smoothly, becoming zero at a critical pressure of P<span><math><mrow><msub><mrow></mrow><mrow><mi>C</mi></mrow></msub><mo>∼</mo></mrow></math></span> 18 GPa indicative of pressure induced moment instability caused by an increase of <span><math><mi>f</mi></math></span>-conduction electron hybridization leading to delocalization of the 4<span><math><mi>f</mi></math></span> electrons. In contrast, the magnetic moment of Pr in PrMg₃ does not show appreciable change with pressure, indicating strongly localized nature of the 4<span><math><mi>f</mi></math></span> electrons.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"247 ","pages":"Article 113514"},"PeriodicalIF":3.1,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656993","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}