Computational Materials Science最新文献

{"title":"Electronic and optical properties of monolayer magnesium diboride under biaxial strain","authors":"","doi":"10.1016/j.commatsci.2024.113343","DOIUrl":"10.1016/j.commatsci.2024.113343","url":null,"abstract":"<div><p>Monolayer magnesium diboride (MgB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>), a novel 2D material, has garnered significant interest due to its unique physical properties. This paper studies theoretically the electronic band structures, phonon dispersions and optical properties of the MgB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer under in-plane biaxial strain using first-principles calculations. The results show that the electronic states and dielectric functions are significantly modulated by strain, suggesting it is an effective way to achieve the target electronic and optical properties. At the same time, based on the phonon analysis, we proved that the system remains dynamically stable in the range of <span><math><mrow><mo>−</mo><mn>2</mn><mtext>%</mtext></mrow></math></span> to 5% biaxial strain. Moreover, our results show that the MgB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer exhibits high transmissivity in the visible region due to its low absorption and reflectivity, making it an excellent candidate for optoelectronic applications such as transparent electrodes. On the other hand, the high absorption and reflectivity in the UV region indicate that it absorbs light most effectively in the ultraviolet spectrum. This characteristic demonstrates its suitability for applications requiring UV absorption, detection, and protection, such as UV filters and photodetectors.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0927025624005640/pdfft?md5=d041cf886ed46991d8ecbc0ab2339da4&pid=1-s2.0-S0927025624005640-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142151293","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":"In-depth study of the production and accumulation of defects during prolonged irradiation of nano-crystalline Ni and FeCoCrNi high-entropy alloy through MD simulation","authors":"","doi":"10.1016/j.commatsci.2024.113341","DOIUrl":"10.1016/j.commatsci.2024.113341","url":null,"abstract":"<div><p>Because of remarkable irradiation resistance and mechanical properties, high entropy alloys (HEAs) are expected to be a candidate structural material in the next-generation nuclear power plants. Besides, the nano-crystalline (NC) materials also exhibit excellent radiation tolerance and good thermal stability. The NC-HEAs may have superior irradiation resistance than both NC and HEA materials. However, how the irradiation-resistant effects of HEAs and grain boundary (GB) jointly affect the irradiation damage evolution in NC HEAs is an interesting but rarely reported topic. Considering these, the present work investigated the irradiation defect production and accumulation characteristics in NC-HEA FeCoCrNi and NC-Ni by cascade overlapping simulations. The evolution of irradiation clusters within NC grains was quantitatively analyzed for the first time using a newly developed method. The results show that the irradiation defects produced in NC-HEA are more diminutive and uniformly distributed than those in NC-Ni with a similar irradiation dose despite the total number of survived point defects being very close in the two cases. Further investigation shows that such a better irradiation resistance of NC-HEA can be attributed to the synergy between the severe lattice distortion effect in HEAs and the interstitial sink effect of GBs in NC. The present study may provide some fundamental understanding of the irradiation defect evolution mechanisms for the novel HEAs that potentially serve as structural materials in advanced reactors.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142151292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-performance alkali metal ion battery anodes: A graphene-like ZnO/Ti2CS2 heterostructure study via first-principles","authors":"","doi":"10.1016/j.commatsci.2024.113289","DOIUrl":"10.1016/j.commatsci.2024.113289","url":null,"abstract":"<div><p>Two-dimensional transition metal oxides and MXenes stand out as potential anode materials for alkali metal ion batteries, yet their performance is hindered by semiconductor conductivity and layer re-stacking issues. To circumvent these limitations, we explored the use of van der Waals heterostructures, specifically assembling a graphene-like ZnO/Ti₂CS₂ heterostructure (g-ZnO/Ti₂CS₂), and evaluated its efficacy as an anode material for Li/Na/K ion batteries (LIBs/NIBs/KIBs) through first-principles calculations. Our findings reveal that g-ZnO/Ti₂CS₂ maintains thermal stability at room temperature and demonstrates metallic conductivity. It also supports stable adsorption of single Li/Na/K atoms and facilitates their diffusion with a barrier under 0.5 eV, indicating superior rate performance. Furthermore, g-ZnO/Ti₂CS₂ exhibits an average open circuit voltage (OCV) between 0–1 V and delivers specific capacities of 529/317/317 mAh/g for LIBs/NIBs/KIBs, surpassing traditional graphite anodes. These characteristics indicate that g-ZnO/Ti₂CS₂ is a promising anode material, particularly for LIBs, offering a theoretical foundation for future anode material research for alkali metal ion batteries.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142151294","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":"Edge- and vertex-originated differences between nanoparticles and nanovoids: A density functional theory study of face-centered-cubic Al","authors":"","doi":"10.1016/j.commatsci.2024.113342","DOIUrl":"10.1016/j.commatsci.2024.113342","url":null,"abstract":"<div><p>The differences between nanoparticles and nanovoids cannot be clearly distinguished energetically using conventional comparisons based on the surface energies of these species. For example, nanoparticles and nanovoids with the same volume and shape are considered energetically equivalent to the conventional Wulff construction, and so the difference in their morphology cannot be evaluated. This can be attributed to fact that using such approaches, the effects of excess defects, edges, and vertices in nanoparticles and nanovoids are typically ignored. In this study, we investigated the energetic differences between face-centered-cubic (FCC) nanoparticles of Al and nanovoids in bulk FCC Al structure with conventional truncated octahedral shapes by calculating the excess energies attributed to their edges, vertices, and sizes. This was achieved using density functional theory calculations and our previously reported method for evaluating the effects of edges and vertices. The morphological differences between the nanoparticles and nanovoids were also discussed based on the obtained results.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0927025624005639/pdfft?md5=8362709c8268b5336550578642624288&pid=1-s2.0-S0927025624005639-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142151295","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":"Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers","authors":"","doi":"10.1016/j.commatsci.2024.113338","DOIUrl":"10.1016/j.commatsci.2024.113338","url":null,"abstract":"<div><p>In the present article, Monte Carlo simulations were used to investigate the magnetic properties and magnetocaloric effetc of Polyphenylene Dendrimers bilayers under the Ruderman-Kittel-Kasuya-Yosida exchange interactions, considering mixed spins S = 5/2 and σ = 2. The phases of the ground state at zero temperature are explained in more detail. Additionally, we analyze the effects of varying the number of non-magnetic layers (NML), reduced exchange interactions between the two first nearest neighbors of spins S-S (R_SS), between spins σ-σ (R_σσ), and reduced crystal field (d) on the total magnetization and hysteresis loops. Besides, the parameters NML, R_SS, R_σσ, and d were varied to determine the reduced critical temperature. The impact of different reduced external magnetic fields (h/J_Sσ) on specific heat, magnetic entropy changes, and adiabatic temperature changes was studied as functions of reduced temperature. Finally, we have examined the relative cooling power (RCP) for several parameters h/J_Sσ.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142151291","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":"Element-specific descriptors to predict the stability of binary nanoalloys","authors":"","doi":"10.1016/j.commatsci.2024.113336","DOIUrl":"10.1016/j.commatsci.2024.113336","url":null,"abstract":"<div><p>The practical applications of nanoalloys, which are known for their exceptional catalytic activity, are difficult to realize owing to their intricate stability of these systems, which is influenced by structural variations, configurational nuances, and elemental interactions. Many combinations resulting from the inclusion of many different possible constituent elements intensifies the complexity of their analysis, emphasizing the need for accurate stability prediction methods. This study investigated the stability of A−B binary nanoalloys composed of 3<em>d</em>, 4<em>d</em>, and 5<em>d</em> late transition metal elements such as Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au. Density functional theory (DFT) calculations and supervised learning (SL) were employed to predict the stability of these alloys. The excess energy, an indicator used to evaluate the stability of nanoalloys, was predicted using the structure- and element-specific descriptors in a two-stage SL method. The first SL stage involves expressing the excess energy through structure-specific descriptors such as bond fractions and element deviation within each coordination number (CN). The second SL stage involves expressing the regression coefficients of the structure-specific descriptors using element-specific descriptors. The element-specific descriptors predicting the element deviation in each CN correspond to differences in melting point and atomic radius. Simultaneously, the prediction of bond fractions relies on factors such as electronegativity difference and electron density discontinuity between the constituent elements. The study findings suggest that the stability of a nanoalloy can be broadly categorized into that of its surface and inner components. Monte Carlo simulations based on structure- and element-specific descriptors exhibit the capability to predict the stable configurations of binary nanoalloys without the need for DFT. The approach described in this study significantly enhances the efficiency with which these calculations may be executed, thereby expediting the analysis of the properties of these alloys.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142151290","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":"Evaluating the role of agglomerated carbon nanotubes in the effective properties of polymer nanocomposites: An efficient micromechanics-based finite element framework","authors":"","doi":"10.1016/j.commatsci.2024.113337","DOIUrl":"10.1016/j.commatsci.2024.113337","url":null,"abstract":"<div><p>Agglomeration of carbon nanotubes (CNTs) refers to their tendency to form clusters, an inevitable phenomenon that markedly influences the performance of composite/nanocomposite materials. Comprehending and managing agglomeration are crucial for tailoring the effective properties of nanocomposites, especially those reinforced with high concentrations of nanofillers. Incorporating this anomaly in numerical simulations can yield significant cost and time savings, while also providing valuable insights into this marvel. This pioneering study explores a promising avenue for a more realistic simulation of CNT-loaded polymer nanocomposites. In the present micromechanics-grounded finite element model, representative volume elements (RVEs) containing CNT agglomerates are ingeniously generated in a three-step stochastic-iterative process. These RVEs are subsequently challenged under commonly encountered engineering scenarios, encompassing elastic, thermoelastic, and viscoelastic aspects. In this case, the precise determination of boundary and loading conditions is accomplished by assessing the constitutive equations associated with each characteristic. Through comparison with available experimental measurements, it has been demonstrated that authoritative prediction of Young’s moduli, thermal expansion coefficients, and creep strains necessitates the simulation of building blocks with agglomerated CNTs.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142136660","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 InSe/CNT heterojunctions with the modulation of electric field and vacancy defects","authors":"","doi":"10.1016/j.commatsci.2024.113339","DOIUrl":"10.1016/j.commatsci.2024.113339","url":null,"abstract":"<div><p>We investigate van der Waals (vdW) heterojunctions by combining InSe and zigzag carbon nanotubes (CNT(n,0)) by first-principle calculations. When n ranges from 5 to 7, The heterojunctions show n-type Schottky contact. However, for n of 8, 9, and 11, the heterojunctions still retain the characteristic of semiconductors with bandgaps. The metallized InSe/CNT(10,0) heterojunction has the most amount of charge transfer and the highest tunneling probability. Ohmic contact can be formed in InSe/CNT(n,0) (n = 5–7) heterojunctions under the external electric field. The charge transfer is enhanced and Schottky barrier heights are significantly reduced in heterojunctions with Se vacancy defect. In vacancy defect causes the disappearance of Schottky barrier because of metallization of InSe and more charge transfer than Se vacancy defect in InSe/CNT. Our findings provide a direction for the application of InSe/CNT in tunable nanoelectronic devices.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142136659","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":"Computational homogenization of a physically-based crystal plasticity law for irradiated bainitic steels","authors":"","doi":"10.1016/j.commatsci.2024.113316","DOIUrl":"10.1016/j.commatsci.2024.113316","url":null,"abstract":"<div><p>The elasto-viscoplastic response of irradiated bainitic steels for pressure vessels of light water reactors is described by a multiscale micromechanical model. The model relies on a simplified set of complex constitutive equations describing intragranular flow under a wide range of temperatures, strain rates, and irradiation levels. These equations were themselves partially calibrated by multiscale analyses based on dislocation dynamics calculations, atomistic calculations, and experimental measurements. They include the contribution of jog drag, lattice friction, evolution of dislocation microstructures, and irradiation hardening. The scaling up of these intragranular laws to polycrystalline samples relies on a computational homogenization method which solves the field equations within periodic representative volume elements by means of Fast Fourier Transforms. This computational method proves advantageous relative to the finite element method in handling the complex microstructural morphology of the model required to achieve overall constitutive isotropy. Macroscopic simulations for uniaxial curves under different irradiation levels are first confronted to experimental curves to identify certain microscopic material parameters employed to describe the evolution of the mean-free path of dislocations with deformation. Subsequent comparisons for the evolution of the yield stress, irradiation hardening and the response to sudden strain-rate variations are then reported for a class of steels with various chemical compositions under wide ranges of temperature, loading rate and irradiation level. Good agreement is obtained in all cases. Finally, simulations are employed to explore the influence of the initial dislocation density on the intragranular stress and strain fields. An appreciable influence on the fields is observed during the elasto-viscoplastic transition but not deep in the plastic range.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142136658","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 molecular insight into frictional properties of hexagonal boron nitride: Exploring surface roughness and force field impact","authors":"","doi":"10.1016/j.commatsci.2024.113323","DOIUrl":"10.1016/j.commatsci.2024.113323","url":null,"abstract":"<div><p>Hexagonal boron nitride (hBN), a promising 2D nanomaterial, has potential applications in desalination and osmotic energy harvesting. In all these applications, surface roughness significantly impacts fluid flow in nanomaterial, but its precise effect remains unclear. This creates a knowledge gap in understanding how surface roughness influences water flow at the water-hBN interface, which hinders the development of accurate molecular dynamics (MD) simulations. Here, we address this gap by employing density functional theory (DFT) to calculate atomic charges on rough hBN surfaces. These charges are incorporated into MD simulations, revealing a strong influence on the water-hBN interface. This combined approach accurately predicts experimental water slip length. We further quantify the water flow behavior on hBN using established force fields. Incorporating surface roughness into the model yields results in close agreement with the experimental slip length of <span><math><mo>∼</mo></math></span>1 nm for water using FF-2 force fields, validating the simulation approach. Our findings highlight the importance of incorporating realistic surface roughness and force field models in MD simulations of water-nanomaterial interfaces. This work underscores the critical role of accurate 2D material models for understanding fluid flow in nanofluidic applications.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129939","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}