Computational Materials Science最新文献

{"title":"Atomistic study of capturing mechanism for defects of anti-reflective coating by polymer membranes","authors":"A. Iskandarov ,&nbsp;N. Ikuma ,&nbsp;M. Hosoya ,&nbsp;T. Shimazaki ,&nbsp;K. Misumi ,&nbsp;M. Tachikawa","doi":"10.1016/j.commatsci.2025.114137","DOIUrl":"10.1016/j.commatsci.2025.114137","url":null,"abstract":"<div><div>The bottom anti-reflective coating (BARC) layer is an effective way of suppressing the multiple inner reflections of light in photoresist materials for modern lithography. Although the siloxane-based polymers work sufficiently well as BARC, their performance can be compromised by even extremely small amount of defect components represented by cage-type Silsesquioxane molecules. In this paper, we perform atomistic modeling to understand what polymer materials can be efficiently used as filtering membranes to filter the defects from the BARC solution. From the analysis of the interactions between the defects and filtering membranes, we found that the polymer membranes with aromatic rings, such as Kapton, can more efficiently capture the BARC defects due to strong π–π interactions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114137"},"PeriodicalIF":3.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714565","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":"Pressure induced magnetic transition and metallization in antiferromagnet CrSBr bilayer","authors":"Yuan Feng ,&nbsp;Wei Fu ,&nbsp;Qiang Lu ,&nbsp;Sha-Sha Ke ,&nbsp;Hai-Feng Lü","doi":"10.1016/j.commatsci.2025.114096","DOIUrl":"10.1016/j.commatsci.2025.114096","url":null,"abstract":"<div><div>The manipulation of phases in two-dimensional materials has garnered significant attention in recent years. Utilizing first-principles calculations, we investigate the crystal structures, magnetic mechanism, and electronic properties of the CrSBr bilayer in the presence of external vertical pressure. Our results demonstrate that the application of pressure leads to metallization and magnetic transition in the CrSBr bilayer. The distinct behaviors of Cr–Cr distance at low- and high-pressure induce a transition from an antiferromagnetic to a ferromagnetic state. The delocalization of electrons around Cr atoms, along with the enhanced hybridization of S and Br atoms, contributes to the metallization under pressure. The bandgap closure of the ferromagnetic CrSBr bilayer takes place at 3.9 GPa, while that of the antiferromagnetic CrSBr bilayer takes place at 5.0 GPa. Furthermore, applying pressure will markedly alter the out-of-plane magnetic anisotropy energy, resulting in a shift of the easy axis from the <span><math><mi>b</mi></math></span> axis to the <span><math><mi>c</mi></math></span> axis. This work demonstrates the control of phase transitions in the antiferromagnetic CrSBr bilayer, indicating CrSBr bilayer is a promising candidate for designing related spintronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114096"},"PeriodicalIF":3.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714562","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":"Design and performance analysis of n-MoS2/p-Si heterojunction solar cell for emerging optoelectronic applications","authors":"Ritishri Priyaranjan Pradhan ,&nbsp;Sheo K. Mishra ,&nbsp;Monoj Kumar Singha ,&nbsp;Arvind Kumar","doi":"10.1016/j.commatsci.2025.114162","DOIUrl":"10.1016/j.commatsci.2025.114162","url":null,"abstract":"<div><div>Sustainable, green, and clean energy sources based electrical energy conversion are essential to the modern world. A solar or photovoltaic cell is a major part to accomplish the energy needs. Two-dimensional materials such as Molybdenum disulfide (MoS₂) based heterojunction solar cells attracted researchers for their extraordinary chemical, physical, thermal, mechanical, optical, and electrical stability. In this work, electrical behaviour of n-MoS₂/p-Si heterojunction-based solar cells have been simulated with the help of the Solar Cell Capacitance Simulator One Dimensional (SCAPS-1D) tool. Performances of MoS₂-based solar cells were examined by varying the active layer’s thickness and metal contacts. The impact of interfacial defect density, series, and shunt resistance is also evaluated at various working temperatures of these solar cells. An efficiency (η) of 12.63% was obtained using best combinations of different parameters, which is sufficiently high compared to experimentally reported values. This study will provide essential insight to develop high-performance solar cells with two-dimensional (2D) materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114162"},"PeriodicalIF":3.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714564","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":"Metal physics based model for predicting the influence of plastic cold-working on the acoustoelastic effect","authors":"Marcel Ruetz ,&nbsp;Thomas Antretter ,&nbsp;Hans-Peter Gänser","doi":"10.1016/j.commatsci.2025.114123","DOIUrl":"10.1016/j.commatsci.2025.114123","url":null,"abstract":"<div><div>Ultrasonic technology is a crucial non-destructive testing method in materials research and industry applications, widely used for detecting defects like pores and cracks, measuring residual stresses via the acoustoelastic effect, and determining surface roughness and dislocation density in metals. Building on Hughes and Kelly’s acoustoelasticity theory, which extends Murnaghan’s non-linear elasticity theory, this study investigates the propagation velocity of ultrasonic waves in relation to an plastic cold-working deformation state. Key models, including the Taylor equation and the Kocks–Mecking model, describe the relationship between dislocation density and macroscopic mechanical properties, elucidating the effects of plastic deformation. This research focuses on the impact of plastic deformation on the propagation velocity of ultrasonic waves and the acoustoelastic constant. By integrating theoretical models and experimental data, it establishes a mathematical framework for the acoustoelastic constant as a function of plastic strain. The study validates these models using experimental data, highlighting a quadratic relationship between wave velocity changes and plastic strain. The findings underscore the sensitivity of acoustoelastic constant to microstructural changes, offering valuable insights for monitoring and analysing material properties in industrial applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114123"},"PeriodicalIF":3.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714563","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":"Spin and valley-dependent tunneling in MoS2 through magnetic barrier","authors":"Ahmed Jellal ,&nbsp;Nadia Benlakhouy ,&nbsp;Pablo Díaz ,&nbsp;David Laroze","doi":"10.1016/j.commatsci.2025.114130","DOIUrl":"10.1016/j.commatsci.2025.114130","url":null,"abstract":"<div><div>We study electron transport in monolayer molybdenum disulfide MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> subjected to a magnetic barrier. Our analysis employs a full-band continuum model to capture the relevant physical phenomena. We focus on how electron energy, magnetic field strength, and the geometric characteristics of the barrier affect the transmission and conductance. We observe sharp resonant tunneling features emerging from quantum interference effects induced by magnetic confinement. A key outcome of our study is the discovery of distinct resonance patterns in the conduction and valence bands. These patterns are closely related to the intrinsic spin–orbit coupling in MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and the breaking of time-reversal symmetry by the magnetic field. This results in significant spin and valley selectivity in electron transport. We demonstrate that adjusting external parameters precisely controls spin-polarized and valley-polarized currents. We show that a magnetic barrier can control electron spin and valley in MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, making it a promising platform for energy-efficient spintronic and valleytronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114130"},"PeriodicalIF":3.1,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144713220","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":"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":"Understanding and design of interstitial oxygen conductors","authors":"Jun Meng","doi":"10.1016/j.commatsci.2025.114110","DOIUrl":"10.1016/j.commatsci.2025.114110","url":null,"abstract":"<div><div>Highly efficient oxygen-active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy-mediated oxygen-ion conductors have long been the focus of research, they are limited by high migration barriers at intermediate temperatures (400–600 °C), which hinder their practical applications. In contrast, interstitial oxygen conductors exhibit significantly lower migration barriers enabling higher ionic conductivity at lower temperatures. This review systematically examines both well-established and recently identified families of interstitial oxygen-ion conductors, focusing on how their unique structural motifs such as corner-sharing polyhedral frameworks, isolated polyhedral, and cage-like architectures, facilitate low migration barriers through interstitial and/or interstitialcy diffusion mechanisms. A central discussion of this review focuses on the evolution of design strategies, from targeted donor doping, element screening, to physical-intuition descriptor material screening and machine learning approach, which leverage computational tools to explore vast chemical spaces in search for new interstitial conductors. The success of these strategies demonstrates that a significant, largely unexplored space remains for discovering high-performing interstitial oxygen conductors. Crucial features enabling high-performance interstitial oxygen diffusion include the availability of electrons for oxygen reduction and sufficient structural flexibility with accessible volume for interstitial accommodation and migration. This review concludes with a forward-looking perspective, proposing a knowledge-driven methodology that integrates current understanding with data-centric approaches to identify promising interstitial oxygen conductors outside traditional search paradigms. These approaches are expected to significantly accelerate the development of high-performance interstitial oxygen conductors for a variety of oxygen-active applications, ultimately paving the way for more efficient and sustainable energy technologies.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114110"},"PeriodicalIF":3.1,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704270","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":"Magnetic properties of polyacetylene: Exploring electronic correlation effects through first-principles modeling","authors":"Johannes Nokelainen ,&nbsp;Bernardo Barbiellini ,&nbsp;Arun Bansil","doi":"10.1016/j.commatsci.2025.114036","DOIUrl":"10.1016/j.commatsci.2025.114036","url":null,"abstract":"<div><div>Polyacetylene, a simple yet fascinating polymer, has attracted significant interest due to its unique electronic properties. However, the influence of electronic correlation effects within density functional theory (DFT) on polyacetylene has not been fully explored on an <em>ab initio</em> basis. Using a range of exchange–correlation functionals – including GGA, meta-GGA, and hybrid functionals – we demonstrate that correlation effects may stabilize a magnetic moment on the <span><math><mi>π</mi></math></span>-conjugated carbon <span><math><mi>p</mi></math></span> orbitals. Our study highlights the complex physics of polyacetylene and suggests intriguing parallels with the parent compound of the nickelate family, LaNiO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, which hosts competing low-energy stripe phases similar to those observed in doped cuprates.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114036"},"PeriodicalIF":3.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144703926","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}