Computational Materials Science最新文献

{"title":"Atomistic simulation of Guinier–Preston zone nucleation kinetics in Al–Cu alloys: A neural network-driven kinetic Monte Carlo approach","authors":"Heting Liao ,&nbsp;Jun-Ping Du ,&nbsp;Hajime Kimizuka ,&nbsp;Shigenobu Ogata","doi":"10.1016/j.commatsci.2025.113771","DOIUrl":"10.1016/j.commatsci.2025.113771","url":null,"abstract":"<div><div>The kinetic Monte Carlo (kMC) method is employed to simulate time-dependent precipitation nucleation via vacancy jumps during alloy aging. Unlike pure metals, the activation energy for vacancy jumps in alloy systems depends on the local chemical structure, and needs to be recalculated at each kMC step. Traditionally, approximated activation energies derived from that of pure metal and the energy difference before and after the vacancy jump are used, however, they lack quantitative reliability. This study developed a neural network (NN) for face-centered cubic Al–Cu alloys to predict activation barriers based on local chemical structures, significantly accelerating barrier estimation compared to on-the-fly nudged elastic band analyses. NN-based kMC simulations revealed single-layer and double-layer Guinier–Preston (GP) zone formation in Al–2.0 at%Cu alloys. The incubation times of GP zones at 300 and 350 K were quantitatively determined, showing good agreement with experimental observations.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113771"},"PeriodicalIF":3.1,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429247","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":"Atomic-scale understanding of interfacial structure and chemistry effects on hydrogen trapping and migration in Cu-precipitation-strengthened steels","authors":"S. Qiu,&nbsp;Q. Yu,&nbsp;Z.B. Jiao","doi":"10.1016/j.commatsci.2025.113778","DOIUrl":"10.1016/j.commatsci.2025.113778","url":null,"abstract":"<div><div>Cu-nanoparticles strengthened steels have received considerable attention due to their high strength and excellent resistance to hydrogen embrittlement, but an atomistic understanding of hydrogen-precipitate interaction mechanisms have not been clearly elucidated. In this study, we thoroughly investigate the influence of crystal lattice, interfacial structure, and solute segregation on hydrogen trapping and migration behaviors in a Fe–Cu–(Ni,Mn) system by using first-principles calculations. Our results shows that the Cu/Fe heterophase interfaces, rather than the precipitate cores, are preferable hydrogen trapping sites, and the hydrogen solution enthalpy of the interfaces follows the order of fcc-Cu/bcc-Fe &lt; 9R-Cu/bcc-Fe &lt; bcc-Cu/bcc-Fe. We found that the interfacial misfit and solute segregation are two important factors in determining the hydrogen trapping energetics. Specifically, large interfacial misfit can induce large fluctuations in interstitial volume, which results in large space for hydrogen trapping. Moreover, large interfacial misfit also leads to a large energy barrier and a rugged energy landscape for hydrogen migration along and across the Cu/Fe interfaces, which results in decreased hydrogen mobility at the interfaces. In addition, solute segregation of Mn and Ni at the Cu/Fe heterophase interfaces can further enhance the hydrogen trapping due to their strong chemical bonding with hydrogen atoms. Finally, we compared our calculation results with experimental observations, which shows a satisfactory agreement. These findings shed insights into the mechanism of the interfacial structure and chemistry effects on hydrogen trapping, which helps in the design of novel steels with high resistance to hydrogen embrittlement by interfacial engineering.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113778"},"PeriodicalIF":3.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420071","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":"Structural dependence of quantum transport properties on topological nodal-line semimetal bilayer borophene","authors":"C.J. Páez-González ,&nbsp;C.E. Ardila-Gutiérrez ,&nbsp;D.A. Bahamon","doi":"10.1016/j.commatsci.2025.113757","DOIUrl":"10.1016/j.commatsci.2025.113757","url":null,"abstract":"<div><div>This work presents the electronic and transport properties of bilayer borophene nanoribbons. In the first part, a four-orbital tight-binding model is derived by fitting the <em>ab initio</em> band structure. The transport properties of armchair and zigzag bilayer borophene nanoribbons are then analyzed, both with and without periodic boundary conditions. In both scenarios, the nodal line causes conductance to increase with width and exhibit oscillations in narrow nanoribbons. Additionally, plots of current and charge density reveal that edge states have a more pronounced impact in narrower nanoribbons. Finally, uniaxial tensile strain is introduced as a tool to engineer the number of available transport channels.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113757"},"PeriodicalIF":3.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420083","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":"Concavity-based local erosion and sphere-size-based local dilation applied to lithium-ion battery electrode microstructures for particle identification","authors":"Francois L.E. Usseglio-Viretta,&nbsp;Paul Gasper,&nbsp;Nina Prakash,&nbsp;Melissa Popeil,&nbsp;Kandler Smith,&nbsp;Donal P. Finegan","doi":"10.1016/j.commatsci.2025.113758","DOIUrl":"10.1016/j.commatsci.2025.113758","url":null,"abstract":"<div><div>Performance metrics of lithium-ion batteries can be extracted from the analysis of electrode microstructures nanoscale imaging. The characterization workflow can involve a challenging particle identification, or instance segmentation, step. In this work, we propose a new identification method based on an original transformation: a sphere-size-based local dilation followed by a concavity-based local erosion, that is local morphology closing. The new transformation is much more efficient than the global morphology closing, with correct identification achieved with only 1.7 % dilation volume and 2.6 % erosion volume on a test geometry, compared to 39.2 % and more than 50 %, respectively, with its global counterpart. The new method has been then benchmarked versus other identification algorithms (watershed and pseudo coulomb repulsive field) on a real electrode microstructure with equal or better segmentation achieved.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113758"},"PeriodicalIF":3.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420084","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":"A multiscale approach to structural relaxation and diffusion in metallic glasses","authors":"Anh D. Phan ,&nbsp;Do T. Nga ,&nbsp;Ngo T. Que ,&nbsp;Hailong Peng ,&nbsp;Thongchanh Norhourmour ,&nbsp;Le M. Tu","doi":"10.1016/j.commatsci.2025.113759","DOIUrl":"10.1016/j.commatsci.2025.113759","url":null,"abstract":"<div><div>Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and structural relaxation in CoCrNi, <figure><img></figure> , <figure><img></figure> , and <figure><img></figure> metallic glasses. Molecular dynamics (MD) simulation is employed to analyze the radial distribution function at different temperatures and accurately determine the glass transition temperature. We then combine this temperature with the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to predict the temperature dependence of the structural relaxation time, <span><math><mrow><msub><mrow><mi>τ</mi></mrow><mrow><mi>α</mi></mrow></msub><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow></mrow></math></span>. By connecting <span><math><mrow><msub><mrow><mi>τ</mi></mrow><mrow><mi>α</mi></mrow></msub><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow></mrow></math></span> to the diffusion constant, the ECNLE predictions of <span><math><mrow><msub><mrow><mi>τ</mi></mrow><mrow><mi>α</mi></mrow></msub><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow></mrow></math></span> can be compared with those calculated from MD simulations or estimated based on the diffusion constant. By combining atomistic simulation with force-level statistical mechanics, our multiscale approach offers deeper insights into relaxation dynamics and diffusion across various timescales. The relationship between the glass transition and the liquidus temperature is elucidated. This study enhances understanding of the glassy dynamics and properties in complex amorphous materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113759"},"PeriodicalIF":3.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420086","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 novel phase of germagraphene — Quasi-direct bandgap and anisotropic carrier mobility with potential optoelectronic response","authors":"Asfakujjaman ,&nbsp;Deep Mondal ,&nbsp;N. Bedamani Singh ,&nbsp;Debnarayan Jana","doi":"10.1016/j.commatsci.2025.113762","DOIUrl":"10.1016/j.commatsci.2025.113762","url":null,"abstract":"<div><div>The experimental feasibility of implanting germanium into single-layer graphene (ACS Nano 12 2018 4641) motivates us to propose a new phase of monolayer rectangular germa-graphene (R-GeC<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>) using first-principles calculations. In this article, we predict and critically explore a novel formation of germa-graphene monolayer with all its structural intricacies, underlying electronic nature, carrier mobility and relaxation time scales added with the subsequent optical response. This novel monolayer exhibits a semiconducting electronic nature with a quasi-direct bandgap of 0.40 eV at a non-high-symmetry location in the Brillouin zone. Lower deformation potential values indicate relatively weaker electron–phonon scattering, facilitating ultrahigh carrier mobility and picosecond order relaxation times. Tiny and anisotropic carrier effective masses suggest rapid carrier transport properties and increase the efficiency of photogenerated electron–hole separation. The optical signatures of this proposed rectangular germa-graphene have been compared with the well-established form of rhombohedral GeC<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. The real part of the dielectric function indicates the presence of plasma frequency in the parallel polarization direction, signifying a transition from metallic to dielectric behavior. Both the proposed R-GeC<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and its rhombohedral variants are observed to absorb excitations all over the visible, infrared and near-infrared regimes with detectable birefringence. Such exotic features are key indicative of this R-GeC<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> being one of the better choices for transport and optoelectronic sectors.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113762"},"PeriodicalIF":3.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420085","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":"An improved reactive force field parameter optimization framework based on simulated annealing and particle swarm optimization algorithms","authors":"Qinhao Sun ,&nbsp;Jinhuan Zhong ,&nbsp;Pengfei Shi ,&nbsp;Huajie Xu ,&nbsp;Yang Wang","doi":"10.1016/j.commatsci.2025.113776","DOIUrl":"10.1016/j.commatsci.2025.113776","url":null,"abstract":"<div><div>Atomic-scale simulations are important tools for microscopic phenomena study and material design, especially the cost-effective and large-scale reactive force field (ReaxFF). However, the poor transferability and tedious training process of ReaxFF parameters constrain its accuracy and application, urgently requiring more efficient automatic optimization methods. In this study, we propose a multi-objective optimization method that combines simulated annealing algorithm (SA) and particle swarm optimization algorithm (PSO) to optimize the ReaxFF parameters. Moreover, we innovatively introduce a concentrated attention mechanism (CAM) to improve the accuracy of parameter optimization. Finally, this study selects the H/S system as the testing target to evaluate the accuracy and efficiency of the above algorithm. It is found that our algorithm is faster and more accurate than traditional metaheuristic methods. Our automated optimization scheme efficiently optimizes ReaxFF parameters, providing crucial support for atomic-scale simulations.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113776"},"PeriodicalIF":3.1,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420082","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":"Modulating band gap and optical activity in GaN/Zr2CO2 Heterostructure via stacking strategies for promising optoelectronic applications","authors":"Fakhra Ghafoor ,&nbsp;Munawar Ali ,&nbsp;Muhammad Aftab Rafiq ,&nbsp;Fizza Siddique ,&nbsp;Amjad Ali ,&nbsp;Ali Rauf","doi":"10.1016/j.commatsci.2025.113727","DOIUrl":"10.1016/j.commatsci.2025.113727","url":null,"abstract":"<div><div>ecent advances in two-dimensional (2D) transition metal carbides, carbonitrides, and nitrides, known as MXenes, have demonstrated exceptional structural, electronic, and optical properties, making them promising candidates for energy storage, electromagnetic interference shielding, and optoelectronics. In this study, the structural, electronic, and optical properties of the GaN/Zr₂CO₂ 2D/2D heterostructure are systematically investigated across three stable stacking configurations: SSC-AA, SSC-AB, and SSC-AC. The calculations are performed using density functional theory (DFT) within the generalized gradient approximation (GGA) augmented by a Hubbard U correction (GGA+U) to accurately capture electron correlation effects. Band gaps of 0.99 eV, 1.34 eV, and 1.51 eV are obtained for SSC-AA, SSC-AB, and SSC-AC, respectively, while the negative formation energies of <span><math><mrow><mo>−</mo><mn>88</mn><mo>.</mo><mn>98</mn></mrow></math></span> meV/Å ², <span><math><mrow><mo>−</mo><mn>80</mn><mo>.</mo><mn>09</mn></mrow></math></span> meV/Å ², and <span><math><mrow><mo>−</mo><mn>92</mn><mo>.</mo><mn>24</mn></mrow></math></span> meV/Å ² confirm the stability of the heterostructures. Additionaly, Bader charge analysis indicates significant interlayer charge transfer, with Ga donating <span><math><mrow><mo>+</mo><mn>1</mn><mo>.</mo><mn>39</mn><mi>e</mi></mrow></math></span> and N receiving <span><math><mrow><mo>−</mo><mn>1</mn><mo>.</mo><mn>37</mn><mi>e</mi></mrow></math></span> in SSC-AC, the most stable configuration. Optical absorption peaks are observed near 2.8 eV for SSC-AC, suggesting its suitability for visible-range optoelectronic applications. The electron localization function (ELF) further highlights strong covalent bonding and efficient charge transfer facilitated by Zr–C and Ga–N orbital hybridization. These results provide detailed insights into the tunable electronic and optical properties of GaN/Zr₂CO₂ heterostructures , emphasizing their potential in advanced nanodevices such as photodetectors, flexible electronics, and energy storage systems.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113727"},"PeriodicalIF":3.1,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402515","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 insights into mechanical and fracture properties of lateral Gr/hBN nanosheets reinforced Titanium nanocomposites using MD simulations","authors":"Jashveer Singh ,&nbsp;Rakesh Sehgal ,&nbsp;Rajesh Kumar","doi":"10.1016/j.commatsci.2025.113769","DOIUrl":"10.1016/j.commatsci.2025.113769","url":null,"abstract":"<div><div>It is quite a development in material science and engineering to develop nanocomposites modified by reinforcement of pure and hybrid nanomaterials. In the current research, Molecular Dynamics (MD) simulations were performed to study atomic behaviour in Titanium (Ti)-based nanocomposites strengthened by pristine and defective lateral hybrid graphene/hexagonal boron-nitride (Gr/hBN) nanosheets. The computational models developed from this study exhibited an increase of nearly 100% in the mechanical performance of these Ti-based nanocomposites. The failure strengths of nanocomposites improved from 4.06 GPa to 8.01 GPa and 7.84 GPa upon the insertion of single and bi-crystalline (Gr/hBN and ^5|7Gr/hBN) nanosheets into the Ti matrices, respectively. However, the introduction of vacancy defects in nanosheets resulted in reduced mechanical performance of the nanocomposites. The interfacial characteristics namely interfacial shear and cohesive strengths were further analysed to validate the offered mechanical performances of the nanocomposites. The current research study also identifies the nanocomposite configurations of lightweight with superior mechanical characteristics, finding applications in marine, aerospace, automobile and electronics industries searching for lightweight and high-performance materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113769"},"PeriodicalIF":3.1,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402513","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":"Water-induced entropy reduction and its impact on friction and hardness of alumina borate solid lubricant","authors":"Sung-Yup Kim,&nbsp;Nicholas J. Wilson,&nbsp;Mark R. Pederson,&nbsp;Eunja Kim","doi":"10.1016/j.commatsci.2025.113779","DOIUrl":"10.1016/j.commatsci.2025.113779","url":null,"abstract":"<div><div>This study investigates the intricate interplay of chemical reactions, mechanical dynamics, and material properties in friction simulations, focusing on Alumina borate as a solid lubricant. Contrary to conventional expectations, our findings reveal that specific combinations of temperature and velocity lead to unexpected increases in the coefficient of friction (COF), influenced by the elemental distribution in the lubricant’s surface layer. While Alumina borate generally maintains its structure across various conditions, certain thermal and mechanical environments cause deviations that negatively affect COF and hardness. Notably, the introduction of water molecules to the lubricant surface improves both COF and hardness, a result linked to the reduction of system entropy through water-lubricant interactions. This mechanism, which counters the typical trade-off between friction and hardness, introduces two saturation points where optimal performance for each property is observed. Our finding of this entropy-reducing interaction suggests the potential for other substances to outperform water in lubrication, providing a new direction for future research in material science and tribology.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113779"},"PeriodicalIF":3.1,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402516","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}