Computational Materials Science最新文献

{"title":"From graphene to diamane: How interatomic potentials shape the transition","authors":"Nuruzzaman Sakib ,&nbsp;Md Rashidul Alam ,&nbsp;Shiddartha Paul ,&nbsp;Sara Neshani ,&nbsp;Kasra Momeni","doi":"10.1016/j.commatsci.2025.113927","DOIUrl":"10.1016/j.commatsci.2025.113927","url":null,"abstract":"<div><div>The discovery of diamane, an atomically thin diamond, which, in contrast to diamond, allows tunability of its band gap based on factors such as thickness and functional groups, provides new opportunities for its utility in electronic and photonic applications. Understanding the transformation of multilayer graphene to nanodiamond structures is vital for controlling the synthesized diamane’s final properties. The Molecular Dynamics (MD) simulation technique is a unique tool for studying the atomistic mechanisms governing this transformation. However, the accuracy of MD simulations depends on the interatomic potential used. Here, we performed a comprehensive study on the roles of different interatomic potentials (REBO, AIREBO, ReaxFF, BOP, LCBOP, and KC) on predicted graphite-to-diamond phase transition in pristine and hydrogenated graphene. Results show that while all these potentials accurately predict lattice parameters of the bulk diamond, only BOP and LCBOP potentials can form complete stable diamond structures from pristine graphene; AIREBO shows the most promise for hydrogenated graphene. Our findings facilitate the selection of appropriate interatomic potentials based on the application of the study, enhancing the development of more accurate models for diamondization processes.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113927"},"PeriodicalIF":3.1,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855702","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":"Multiscale simulations of three-dimensional nanotube networks: Enhanced modeling using unit cells","authors":"Fabian Gumpert ,&nbsp;Dominik Eitel ,&nbsp;Olaf Kottas ,&nbsp;Uta Helbig ,&nbsp;Jan Lohbreier","doi":"10.1016/j.commatsci.2025.113891","DOIUrl":"10.1016/j.commatsci.2025.113891","url":null,"abstract":"<div><div>This study presents a simulation approach for three-dimensional nanotube networks using cubic and tetragonal unit cells to enhance modeling efficiency. A random-walk algorithm was developed to generate these networks, which were analyzed using a Finite Element Method (FEM) simulation to assess their electrical conductivity. The percolation probability as a function of the nanotube filling factor can be derived from these simulation results. Smaller tetragonal unit cells can replicate the behavior of larger networks with significantly reduced computational effort, achieving up to a 20-fold reduction in computation time while obtaining similar results. In this work, the focus is on carbon-doped titanate nanotubes for hydrogen applications, but the method is adaptable to other applications with similar nanotube network composites. The findings are expected to provide a universal framework for the investigation of nanotube-based materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113891"},"PeriodicalIF":3.1,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855700","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":"Revisiting thermal transport in ThO2 using higher-order thermal transport physics","authors":"Nidheesh Virakante,&nbsp;Ankit Jain","doi":"10.1016/j.commatsci.2025.113882","DOIUrl":"10.1016/j.commatsci.2025.113882","url":null,"abstract":"<div><div>The effect of inclusion of higher-order thermal transport physics (viz. temperature-dependent interatomic force constants, phonon renormalization, and four-phonon scattering) on the computation of phonon frequencies and lattice thermal conductivity of ThO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> is explored, employing LDA, PBE, and PBEsol exchange–correlational functionals. Upon renormalization, the frequencies are stiffened for the optical phonon modes, whereas the acoustic modes remain unchanged. Thermal conductivity computed using LDA and PBEsol functionals are within 5% of the experimentally measured values at 300 K, whereas that obtained using PBE functional results in an undeprediction of 25%. The temperature-dependent force constants and renormalized phonon frequencies significantly affect the computed lattice thermal conductivity at higher temperatures (40% difference at 1000 K), whereas four-phonon processes have minimal effects (only 10% at 1000 K).</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113882"},"PeriodicalIF":3.1,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848611","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":"Modelling and analysis of temperature dependence of electrical conductivity considering the effect of electron leaps","authors":"Ying Li ,&nbsp;Zhipeng Mai ,&nbsp;Yi Lin ,&nbsp;Qian Deng ,&nbsp;Zhouyi Ju ,&nbsp;Biaoxian Cao ,&nbsp;Xuyao Zhang","doi":"10.1016/j.commatsci.2025.113910","DOIUrl":"10.1016/j.commatsci.2025.113910","url":null,"abstract":"<div><div>The contribution of temperature variation to the electrical conductivity of metals, polymers, and composites is explored based on the Force-Heat Equivalent Energy Density Principle (FHEEDP). A theoretical model for temperature-dependent conductivity (TDC) is developed, which incorporates the effect of electron leaps. This model is validated by comparing the model predictions with experimental data from metals, polymers, and composites with different concentrations. The results show that the model can reasonably predict the conductivity of metals, polymers, and composites at various temperatures using easily accessible material parameters. The theoretical model enhances the understanding of how the gap in electron jumps affects the thermal excitation of materials across metals, polymers, and composites at different temperatures. It also provides a practical method for predicting the conductivity of materials under extreme conditions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113910"},"PeriodicalIF":3.1,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848616","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":"Effects of strain rate, temperature, and defects on mechanical properties of xgraphene: Molecular dynamics study","authors":"Qing Peng ,&nbsp;Ao Li ,&nbsp;Gen Chen ,&nbsp;Zeyu Huang ,&nbsp;Xue Chen ,&nbsp;Xintian Cai ,&nbsp;Zhongwei Hu ,&nbsp;Xiao-Jia Chen","doi":"10.1016/j.commatsci.2025.113911","DOIUrl":"10.1016/j.commatsci.2025.113911","url":null,"abstract":"<div><div>Xgraphene is a newly proposed derivative of the graphene structure based on first-principles calculations. It is composed of 5–6-7 carbon rings, exhibits unique electrical characteristics, and is projected to be widely employed in high-performance metal-ion battery anodes. In this study, the mechanical properties of xgraphene were systematically evaluated through molecular dynamics simulations, considering factors such as size, strain rate, temperature, and defects, including vacancies, rectangular cracks, and circular voids. Our results demonstrate that xgraphene exhibits anisotropic mechanical behavior, with the armchair direction exhibiting a Young’s modulus 1.0 % higher than the zigzag direction, indicating superior stiffness. The reliability of tensile simulations is influenced by size and strain rate. Variations in temperature, ranging from 1 K to 900 K, lead to reductions in Young’s modulus by 6.4 % along the zigzag and armchair directions. Introducing vacancy defects from 0 to 3 % reduces Young’s modulus by 22 % in the zigzag direction and 20 % in the armchair direction. Increasing the length of rectangular defects from 0 to 4 nm results in a 4.9 % decrease in Young’s modulus along the zigzag and armchair directions. Similarly, increasing the diameter of circular defects from 0 to 4 nm reduces Young’s modulus by 5.4 % along the zigzag direction and 5.3 % along the armchair direction. At later stages of fracture, xgraphene transitions to an amorphous state during tensile strain. This research provides a comprehensive understanding of xgraphene’s mechanical behavior and offers a theoretical basis for its future applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113911"},"PeriodicalIF":3.1,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850809","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":"Atomistic informed phase-field modeling of edge dislocation evolution in Σ3, Σ9, and Σ19 silicon bi-crystals","authors":"Armin Sabetghadam-Isfahani,&nbsp;Mahdi Javanbakht,&nbsp;Mohammad Silani","doi":"10.1016/j.commatsci.2025.113893","DOIUrl":"10.1016/j.commatsci.2025.113893","url":null,"abstract":"<div><div>A phase-field method is utilized to investigate the progression of dislocations in silicon bi-crystals under shear stresses at different temperatures. The study main feature is that the primary parameters of the phase field model such as the Burgers vector, the slip system height, and the distance between the dislocation cores are derived from molecular dynamics simulations at different temperatures. These calculations exhibit close alignment with existing theoretical predictions and unlike previous models, lead to a more physical dislocation growth. Due to the generation of dislocation pileup at one grain and consequently, the high stress concentration at the grain boundary, two titled slip systems at <span><math><mrow><mo>±</mo><msup><mrow><mn>30</mn></mrow><mi>o</mi></msup></mrow></math></span> appear in the adjacent grain, along with the amorphization near the grain boundary. Here, the number of dislocations for each slip system is calculated using both the molecular dynamics and phase field methods for different temperatures and under different applied shear stresses and a good agreement between their results is found. As result, the number of dislocations enhances as the temperature or the applied shear increases but not proportionally for all the slip systems. This is evidenced by a reduction in attraction forces and changes in atomic arrangement. The transformation work fields resolved by the phase field method are also compared among three silicon structures. Additionally, a parallel set of slip systems was analyzed, where different dislocations slide over each other, resulting in highly dense pileups along the grain boundary. Out of the three structures that were examined, the ∑19 structure shows the most prominent changes in atomic structure, indicating a higher propensity for such changes in equivalent conditions. The survey also confirms that all the samples under study retain structural stability within the working temperature range of 100 K to 600 K. However, as the temperature exceeds 600 K, the system loses its stability. Also, increasing the applied shear stress shows a higher impact on the ∑19 structure. Consequently, both embedded external shear stress, and working temperature are identified as critical factors influencing the dislocation evolution in silicon bi-crystals.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113893"},"PeriodicalIF":3.1,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848617","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":"Thermal transport properties of monolayer hexagonal group-III nitrides: A comparative first principles investigation","authors":"Ning Zhang ,&nbsp;Xiumin Yu ,&nbsp;Weibo Shi ,&nbsp;Jian Zhang ,&nbsp;Zhonglu Guo ,&nbsp;Fanbin Meng ,&nbsp;Chengchun Tang","doi":"10.1016/j.commatsci.2025.113906","DOIUrl":"10.1016/j.commatsci.2025.113906","url":null,"abstract":"<div><div>Monolayer hexagonal group-III nitrides have drawn increasing attention because of their great application potential in electronic and energy devices, which are inevitably involved with thermal transport. Hence, in this work, we performed a comparative study of the thermal transport properties of <em>h</em>-MN monolayers by integrating the Boltzmann transport equation and the Wigner transport equation with first principles calculations. The results show that the phonons are gradually becoming softer from <em>h</em>-BN to <em>h</em>-InN with a significant phonon frequency gap appearing in <em>h</em>-AlN, <em>h</em>-GaN, and <em>h</em>-InN, which originates from the varied bonding strength and atomic mass. Then, we highlighted that <em>h</em>-InN exhibits an ultra-low thermal conductivity of 8.5–9.4 W/mK at 300 K, which is in sharp contrast to that of <em>h</em>-BN despite their similar planar structures. Meanwhile, with the order from <em>h</em>-BN, <em>h</em>-AlN, <em>h</em>-GaN to <em>h</em>-InN, the contributions of acoustic branches to thermal conductivity significantly decrease, while the contributions of optical branches increase. Further comparative analysis on heat capacities, group velocities, phonon lifetime, and phonon anharmonicity were employed to illuminate the underlying variation mechanism of the thermal conductivity of <em>h</em>-MN monolayers. Last but not least, an electronic level insight was proposed that the unpaired lone-pair valence electrons and significant polarized In-N and Ga-N bonds will lead to their increased phonon anharmonicities and lower thermal conductivities than that of <em>h</em>-BN. We believe this work will provide a fundamental guideline for the rational design of monolayer group-III nitrides and related devices in terms of thermal transport.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113906"},"PeriodicalIF":3.1,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844649","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":"Dependence of etching resistance properties on different crystal orientation of sapphire in fluorine-based environment","authors":"Lu Hu,&nbsp;Lei Zhang,&nbsp;Zhengang Yuan,&nbsp;Tun Wang,&nbsp;Ying Shi","doi":"10.1016/j.commatsci.2025.113901","DOIUrl":"10.1016/j.commatsci.2025.113901","url":null,"abstract":"<div><div>Alumina have been widely applied as the first generation etching resistance ceramics materials, but their etching behavior and related mechanism were not investigated at atomic level in detail. In this paper, the etching-resistance performance of α-Al₂O₃ single crystal on the (11 <span><math><mover><mrow><mn>2</mn></mrow><mrow><mo>¯</mo></mrow></mover></math></span> 0), (0001), and (11 <span><math><mover><mrow><mn>0</mn></mrow><mrow><mo>¯</mo></mrow></mover></math></span> 2) planes (refer to A, C, R plane) were explored theoretically and experimentally. The first principle calculation was adapted to evaluate the adsorption energy of F and CF₃ radical on the three crystal planes with different orientations respectively. The results indicated that the C-plane oriented adsorption structure was the most stable. Then, the reaction energy barriers required to dissociate CF₃ radicals from the surface to form Al-F bonds were calculated to be 0.78, 0.71 and 0.82 eV, respectively, which further indicated that the C-plane was more prone to fluorinate to form AlF_xO_y on the surface, and the energy required to remove AlF₃ achieved the highest value of 6.15 eV, which relatively prevented the erosion to continue further. Meanwhile, the polished sapphire surfaces with (11 <span><math><mover><mrow><mn>2</mn></mrow><mrow><mo>¯</mo></mrow></mover></math></span> 0), (0001) and (11 <span><math><mover><mrow><mn>0</mn></mrow><mrow><mo>¯</mo></mrow></mover></math></span> 2) orientations were etched in SF₆ atmosphere to examine the etching-resistance performance. It was demonstrated that the C-plane exhibited the best surface quality and the lowest etching rate after fluorine-based plasma etching, while the R-plane exhibited significantly worse plasma etching resistance than that of the C-plane and A-plane. The experimental results were in good agreement with the DFT calculation.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113901"},"PeriodicalIF":3.1,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular dynamics analysis of effects of Ca2+ contaminant concentrations on proton exchange membrane transport performance for proton exchange membrane fuel cells","authors":"Yihuizi Li,&nbsp;Yujia Yang,&nbsp;Jiawen Li,&nbsp;Jun Chu,&nbsp;Qiong Hou,&nbsp;Jinzhu Tan","doi":"10.1016/j.commatsci.2025.113896","DOIUrl":"10.1016/j.commatsci.2025.113896","url":null,"abstract":"<div><div>Components of proton exchange membrane fuel cells (PEMFCs), such as bipolar plates, gaskets, etc., may undergo deterioration and generate metal ions during long-term operation. Metal ion contaminants can damage PEMFCs. This study uses molecular dynamics (MD) simulation to explore the impact of metal ion (i.e. calcium ion) and its concentrations on transportation performance of proton exchange membrane (PEM). Six levels of Ca²⁺ concentrations (i.e. 0 %, 10 %, 20 %, 25 %, 30 % and 35 %）are used in this work. Six molecular dynamics simulation models containing Nafion212 membrane polymer chains, water molecules, hydronium ions and calcium ions are built corresponding to the six concentrations of calcium ion for MD simulations. Then, the radial distribution functions (RDFs), coordination numbers (CNs), mean square displacements (MSDs) and diffusion coefficients (Ds), relative concentration distributions (RCs) of water molecules (H₂O), hydronium ions (H₃O⁺) and Ca²⁺ in Nafion212 membrane are analyzed to study the effects of Ca²⁺ and its concentrations on PEM performance by MD simulation methods. Results show that compared with protons, calcium ions have a stronger interaction with sulfonic acid groups and are more easily attracted to sulfonic acid groups. Calcium ion significantly weakens transport of protons and water molecules in Nafion membrane, and the effect becomes more serious as Ca²⁺ concentration increases.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113896"},"PeriodicalIF":3.1,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844647","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 multiscale approach for enhancement mechanism of amorphous-carbon interphase on C/C composites","authors":"Dongmei Zhao ,&nbsp;Lingzhi Cong ,&nbsp;Mingyi Tan ,&nbsp;Xinghong Zhang ,&nbsp;Yuhang Jing","doi":"10.1016/j.commatsci.2025.113876","DOIUrl":"10.1016/j.commatsci.2025.113876","url":null,"abstract":"<div><div>Interphase plays a significant role in composite materials, which could be optimized to enhance the mechanical properties of composites. This paper proposes a multi-scale strategy based on Molecular Dynamics (MD) and Finite Element Method (FEM) to investigate the enhancement mechanism of amorphous carbon (a-C) interphase in C/C woven composites. Firstly, at the micro-scale, MD simulations are conducted to evaluate the influence of density and thickness of the a-C interphase to the C/C micro representative volume element (micro-RVE). Further, at the meso-scale, FEM simulations with the 3D Hashin damage and the maximum stress criterion are conducted to evaluate the damage evolution and the effective mechanical properties of the woven composites. Comprehensive multiscale simulations reveal that the microstructure and interphase property of the a-C interphase significantly impact the micro-RVE of C/C composite at the microscopic level, which would influence the effective mechanical property of the meso-RVE of C/C woven composites.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113876"},"PeriodicalIF":3.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844648","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}