Computational Materials Science最新文献

{"title":"Atomic-Scale mechanisms of Lithium-Induced grain boundary embrittlement in aluminum alloys: A First-Principles study","authors":"Guo-Zheng Feng ,&nbsp;Xiang-Shan Kong ,&nbsp;Cunsheng Zhang ,&nbsp;Guoqun Zhao ,&nbsp;Liang Chen","doi":"10.1016/j.commatsci.2025.114083","DOIUrl":"10.1016/j.commatsci.2025.114083","url":null,"abstract":"<div><div>This study employs first-principles calculations to investigate the segregation of lithium (Li) at aluminum (Al) grain boundaries (GBs) and its influence on interfacial mechanical properties. Our results reveal that isolated Li atoms interact weakly with most GBs, with binding behavior strongly correlated to the local charge density distribution. As Li concentration increases, distinct clustering behaviors emerge: one-dimensional linear chains form along tilt axes at Σ5(310), Σ17(410), and Σ13(320) GBs, while a stable planar Li monolayer forms exclusively at the Σ5(210) GB. Li segregation weakens interfacial cohesion primarily by inducing localized electron depletion between neighboring Al atoms. The extent of Li segregation and its weakening effect varies across different GB types. Specifically, GBs, such as Σ5(210) and Σ43(335), are highly susceptible to embrittlement due to Li segregation, whereas other GBs, such as Σ3(112) and Σ17(223), show minimal or no effect on interfacial bonding strength. These atomistic insights inform a grain boundary engineering strategy that prioritizes the retention of Li-tolerant GB structures, while suppressing Li-sensitive configurations. This approach offers a roadmap for enhancing fracture resistance in Al-Li alloys without compromising their lightweight advantages.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114083"},"PeriodicalIF":3.1,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534780","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 investigation of Sb-doping of CsSnI3: Insights into structural, electronic, optical, and photovoltaic performance analysis","authors":"Mekuria Tsegaye Alemu ,&nbsp;Dereje Fufa Hirpa ,&nbsp;Kingsley Onyebuchi Obodo ,&nbsp;Chernet Amente Geffe","doi":"10.1016/j.commatsci.2025.114060","DOIUrl":"10.1016/j.commatsci.2025.114060","url":null,"abstract":"<div><div>Cesium tin halide perovskites (CsSnI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>) are promising lead-free materials for photovoltaic applications due to their high absorption coefficients and tunable bandgaps. However, stability challenges limit their practical use. This study investigates the impact of 3.7% antimony (Sb) doping on the structural, electronic, optical, and photovoltaic properties of CsSnI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> using Density Functional Theory (DFT) calculations and SCAPS-1D simulations. DFT results reveal that Sb doping induces a slight lattice expansion in a <span><math><mrow><mn>3</mn><mo>×</mo><mn>3</mn><mo>×</mo><mn>3</mn></mrow></math></span> supercell and widens the bandgap from 0.46 eV to 1.72 eV, transitioning CsSnI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> to n-type semiconductor behavior, which enhances stability by potentially reducing <span><math><mrow><mi>S</mi><msup><mrow><mi>n</mi></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></mrow></math></span> oxidation. However, optical analyses show a weakened response, with reduced dielectric function, refractive index, and absorption coefficient, indicating a trade-off between stability and light absorption. SCAPS-1D simulations of pristine CsSnI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>-based solar cells <span><math><mrow><mo>(</mo><mi>I</mi><mi>T</mi><mi>O</mi><mo>/</mo><mi>P</mi><mi>C</mi><mi>B</mi><mi>M</mi><mo>/</mo><mi>C</mi><mi>s</mi><mi>S</mi><mi>n</mi><mi>I</mi><mn>3</mn><mo>/</mo><mi>C</mi><mi>u</mi><mn>2</mn><mi>B</mi><mi>a</mi><mi>S</mi><mi>n</mi><mi>S</mi><mn>4</mn><mo>/</mo><mi>A</mi><mi>u</mi><mo>)</mo></mrow></math></span> yield a power conversion efficiency (PCE) of 29.24%, with a short-circuit current density of 29.37 mA/cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span>, open-circuit voltage of 1.29 V, and fill factor of 77.13%, improving to 30.55% at 1600 nm absorber thickness. These findings highlight CsSnI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>’s potential as a lead-free absorber and guide optimization of Sb doping for balanced stability and photovoltaic performance.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114060"},"PeriodicalIF":3.1,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548673","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":"The BSe/GeNGaS van der Waals heterostructures for enhanced optoelectronic and thermoelectric applications: A first-principles perspective","authors":"Iqtidar Ahmad ,&nbsp;Syed Hatim Shah ,&nbsp;Anwar Ali ,&nbsp;Ismail Shahid ,&nbsp;Yuanpei Gan ,&nbsp;Muhammad Zia Ullah Shah ,&nbsp;Xin Chen ,&nbsp;Xue-Peng Wang ,&nbsp;Feng Rao","doi":"10.1016/j.commatsci.2025.114080","DOIUrl":"10.1016/j.commatsci.2025.114080","url":null,"abstract":"<div><div>Van der Waals heterostructures (vdWHt), established by stacking dissimilar two-dimensional (2D) materials, present a promising platform for advanced optoelectronic and thermoelectric applications. In this study, BSe/GeNGaS vdWHt—referred to as Model-I and Model-II—were proposed based on first-principles density functional theory combined with semiclassical Boltzmann transport theory. Both vdWHt were confirmed to be energetically and dynamically stable. The two configurations exhibited type-II band alignments with intrinsic electric fields, effectively suppressing the recombination of photo-induced charge carriers. Notably, Model-I exhibited a direct band gap, making it particularly more suitable for integration into optoelectronic devices. Compared with their pristine monolayer counterparts, the vdWHt demonstrated enhanced optical performance, with visible-range absorption extending up to 10⁵ cm⁻¹. The maximum thermoelectric figure of merit (ZT) reached 1.15 for Model-I and 1.05 for Model-II at 700 K, indicating strong potential for high-temperature thermoelectric applications. These findings provide valuable insights for the design and development of next-generation vdWHt-based optoelectronic and thermoelectric devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114080"},"PeriodicalIF":3.1,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548672","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 study on the bubble nucleation characteristics of Cu-Ar nanofluids on groove surfaces with different wettability","authors":"Xiaosong Cui,&nbsp;Jingtao Wang,&nbsp;Yuting Jia","doi":"10.1016/j.commatsci.2025.114082","DOIUrl":"10.1016/j.commatsci.2025.114082","url":null,"abstract":"<div><div>Although nanofluids demonstrate remarkable thermal properties as advanced heat transfer media, the synergistic effects of surface wettability and micro-groove structures on the bubble nucleation dynamics in nanofluids remain poorly understood. In this study, molecular dynamics simulations employing the Lennard-Jones potential function were utilized to investigate the bubble nucleation behavior of Cu-Ar nanofluids on surfaces with varying wetting grooves, thereby uncovering the underlying microscopic mechanisms. A comprehensive investigation was conducted to examine the bubble nucleation characteristics in nanofluids across four distinct surface configurations: 1. hydrophilic groove surface (surface #1), 2. hydrophobic surface at the bottom of the groove (surface #2), 3. hydrophobic surface on the side of the groove (surface #3), 4. hydrophobic groove surface (surface #4). The findings demonstrate that the presence of hydrophobic regions on grooved surfaces (Surface #2 and Surface #3) significantly diminished the impact of crystallized argon atoms on bubble nucleation, consequently enhancing the nucleation process. Notably, Surface #3 demonstrated the highest bubble growth velocity, achieving a nucleation time of merely 805 ps, which was approximately 20 % faster than the 1000 ps observed on Surface #1. Furthermore, the bubble nucleation temperature on Surface #3 reached a minimum of 97 K, indicating a 4.1 % decrease relative to the nucleation temperature on Surface #1. The nucleation mechanism on Surface #4 is distinct from other surfaces, characterized by the continuous vaporization of liquid argon atoms and their subsequent escape into the initial cavity, thereby facilitating bubble nucleation. These discoveries offer crucial theoretical foundations for the optimization of heat exchanger surface designs, thereby facilitating the improvement of heat transfer efficiency of nanofluids in devices operating under high heat flux conditions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114082"},"PeriodicalIF":3.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144522911","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":"Chemical removal and physical damage in the dry etching process of diamond: A case study of Ar and F etching through reactive molecular dynamics simulations","authors":"Jingxiang Xu ,&nbsp;Kang Lu ,&nbsp;Pengfei Shi ,&nbsp;Yixin Su ,&nbsp;Momoji Kubo ,&nbsp;Chen Xiao ,&nbsp;Steven E. Franklin ,&nbsp;Yang Wang","doi":"10.1016/j.commatsci.2025.114084","DOIUrl":"10.1016/j.commatsci.2025.114084","url":null,"abstract":"<div><div>Advancing diamond semiconductor applications requires a comprehensive understanding of the physical and chemical effects of the dry etching process. However, these effects remain elusive at the atomic level due to the complex interactions that occur during the etching process. By investigating the etching behaviors of Ar and F atoms on diamond slabs, this study aims to clarify the complex interplay of physical and chemical effects during the diamond etching process. Due to its extreme inertness, Ar atoms only interact physically with diamond slab. The bombardment of Ar atoms below 75 eV resulted solely in amorphization damage of the diamond surface, whereas bombardment above 75 eV induced both amorphization and sputtering. The F atoms with low incident energy mainly reacted with the surficial C atoms, causing chemical removal in the form of gaseous products. However, amorphization damage also appeared as the incident energy increased above 50 eV, suggesting that physical interaction also plays a key role in F etching at high energies. This study provides a detailed explanation of the physical and chemical effects of the diamond etching and provides invaluable guidance on the application of Ar and F etching.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114084"},"PeriodicalIF":3.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144522910","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":"Theoretical investigation on crystal structures and mechanical properties of V2B5 from first-principles","authors":"Gangtai Zhang ,&nbsp;Tingting Bai ,&nbsp;Yaofei Fan ,&nbsp;Qi Wei ,&nbsp;Chen Tang","doi":"10.1016/j.commatsci.2025.114081","DOIUrl":"10.1016/j.commatsci.2025.114081","url":null,"abstract":"<div><div>Using the advanced CALYPSO structural search technique in combination with first-principles calculations, we have theoretically predicted three energetically favorable structures (<em>I</em>4₁/<em>a</em>, <em>C</em>2/<em>m</em>-I, and <em>C</em>2/<em>m</em>-II) of V₂B₅. Additionally, three previously known structures of W₂B₅ are selected as the potential candidates for V₂B₅. Our calculations reveal that the <em>I</em>4₁/<em>a</em> phase serves as the ground-state structure under ambient pressure. However, at high pressures, the two monoclinic phases exhibit greater stability than the ground-state one. These three predicted phases demonstrate the thermodynamic, dynamic, and mechanical stability under ambient conditions, as evidenced by the formation enthalpies, phonon spectra, and elastic constants. The remarkable bulk modulus and considerable hardness values for these V₂B₅ phases indicate that they possess ultra-incompressible and hard material properties. Through the use of suitable anisotropy indexes, along with three-dimensional representations and two-dimensional plots of Young’s modulus, we have conducted an investigation into the elastic anisotropy of these three phases. A careful examination of the electronic structure and chemical bonding illustrates that the intense B-B and B-V covalent bonds within these three phases make a substantial contribution to their stability and high hardness. These discoveries can provide a theoretical basis for the experimental creation of these innovative materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114081"},"PeriodicalIF":3.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534781","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":"First-principles study of the hydrogen-divacancy complexes in tetragonal Be12Ti","authors":"Xiaolu Zhu ,&nbsp;Yating Zhao ,&nbsp;Junqiang Fan ,&nbsp;Yuanbo Li ,&nbsp;Dongdong Gao ,&nbsp;Yaowen Zhang ,&nbsp;Wei Tang ,&nbsp;Zhongzheng Li","doi":"10.1016/j.commatsci.2025.114043","DOIUrl":"10.1016/j.commatsci.2025.114043","url":null,"abstract":"<div><div>The beryllide Be₁₂Ti has been considered to be the advanced neutron multiplying materials in fusion applications because of its excellent performance of radiation resistance. This study employs first-principles calculations to explore the stability of H-divacancy complexes and the trapping behavior of divacancies for H atoms in Be₁₂Ti. Three stable divacancy clusters of 2V<span><math><msub><mrow></mrow><mrow><mi>B</mi><mi>e</mi><mn>2</mn><mo>−</mo><mi>B</mi><mi>e</mi><mn>2</mn></mrow></msub></math></span>(1NN), 2V<span><math><msub><mrow></mrow><mrow><mi>B</mi><mi>e</mi><mn>2</mn><mo>−</mo><mi>B</mi><mi>e</mi><mn>3</mn></mrow></msub></math></span>(2NN), and 2V<span><math><msub><mrow></mrow><mrow><mi>B</mi><mi>e</mi><mn>2</mn><mo>−</mo><mi>T</mi><mi>i</mi></mrow></msub></math></span>(1NN) are determined. In the configuration of 2V<span><math><msub><mrow></mrow><mrow><mi>B</mi><mi>e</mi><mn>2</mn><mo>−</mo><mi>B</mi><mi>e</mi><mn>2</mn></mrow></msub></math></span>-H<span><math><msub><mrow></mrow><mrow><mi>n</mi></mrow></msub></math></span> cluster (<em>n</em>=1-4), H atoms preferentially occupy tetrahedral interstitial sites <em>I</em><span><math><msub><mrow></mrow><mrow><mi>t</mi><mi>e</mi><mi>t</mi><mi>r</mi><mi>a</mi><mn>2</mn></mrow></msub></math></span> near <em>Be2</em> vacancy, four H atoms form a rectangle in the same plane within the configuration of 2V<span><math><msub><mrow></mrow><mrow><mi>B</mi><mi>e</mi><mn>2</mn><mo>−</mo><mi>B</mi><mi>e</mi><mn>2</mn></mrow></msub></math></span>-H₄ cluster. In the configurations of 2V<span><math><msub><mrow></mrow><mrow><mi>B</mi><mi>e</mi><mn>2</mn><mo>−</mo><mi>B</mi><mi>e</mi><mn>3</mn></mrow></msub></math></span>-H₄, four H atoms form two isosceles triangles, and the 2V<span><math><msub><mrow></mrow><mrow><mi>B</mi><mi>e</mi><mn>2</mn><mo>−</mo><mi>B</mi><mi>e</mi><mn>3</mn></mrow></msub></math></span>-H₄ cluster has the lowest H solution energy. Importantly, the interatomic distances between trapped hydrogen atoms in all cases exceed the bond length of molecular <em>H₂</em>, confirming the absence of <em>H₂</em> formation within these defect structures. The maximal binding energy of H atom with divacancy is lower than that in metallic Be, indicating its reduced H retention capability. This finding correlates well with experimental observations of earlier H release at lower temperatures during thermal desorption, providing crucial insights for understanding tritium inventory behavior in Be₁₂Ti. The results offer fundamental understanding of hydrogen-defect interactions that are critical for evaluating excellent performance of Be₁₂Ti in fusion applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114043"},"PeriodicalIF":3.1,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144518305","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":"Theoretical study on strain engineering for improving the performance of TiS2 monolayer as cathode material for lithium-sulfur batteries","authors":"Chao Gao ,&nbsp;Ruiyu Hao ,&nbsp;Jinyan Chen ,&nbsp;Yuhan Wang ,&nbsp;Jiale Liu ,&nbsp;Jianhua Hou","doi":"10.1016/j.commatsci.2025.114074","DOIUrl":"10.1016/j.commatsci.2025.114074","url":null,"abstract":"<div><div>As an effective method for modulating electrochemical characteristics, strain engineering is employed in this study to optimize the properties of TiS₂ monolayer. Through first-principles calculations, we examine the influence of biaxial compressive strain on their structural integrity, electronic structure, and catalytic properties relevant to lithium-sulfur (Li-S) batteries applications. The results reveal that compressive strain enhances the electrical conductivity by increasing band overlap near the Fermi level and strengthens the adsorption of lithium polysulfides (LiPSs) within a moderate binding range. At −5 % strain, the sulfur reduction reaction (SRR) barrier from Li₂S₄ to Li₂S₂ decreases from 0.32 eV to 0.18 eV, while the decomposition energy of Li₂S and the diffusion barrier of Li⁺ are also significantly reduced. These improvements in both catalytic activity and polysulfide anchoring under moderate compressive strain suggest that TiS₂ is a promising candidate for use in next-generation Li-S battery cathodes.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114074"},"PeriodicalIF":3.1,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144513866","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":"Many-body exchange–correlation effects on the lowest energy states of MoS2 monolayers at finite temperatures","authors":"Le Van Tan ,&nbsp;Do Muoi ,&nbsp;Nguyen Truong Co","doi":"10.1016/j.commatsci.2025.114058","DOIUrl":"10.1016/j.commatsci.2025.114058","url":null,"abstract":"<div><div>The electronic properties of monolayer two-dimensional <span><math><msub><mrow><mi>MoS</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> are strongly influenced by the presence of a perpendicular electric field (<span><math><msub><mrow><mi>Δ</mi></mrow><mrow><mi>z</mi></mrow></msub></math></span>), finite temperature (<span><math><mi>T</mi></math></span>), an externally applied spin-polarized exchange field (<span><math><mi>ζ</mi></math></span>), and spin-valley coupling effects (<span><math><msub><mrow><mi>s</mi></mrow><mrow><mi>z</mi></mrow></msub></math></span>) induced by surface adatoms or magnetic proximity interactions with a ferromagnetic substrate. Within the framework of the Random Phase Approximation (RPA), we investigate how these external fields reshape electron–electron interactions and provide both analytical and numerical results for the density of states (DOS), quantum capacitance, and effective Fermi velocity. Our findings show that the interplay between <span><math><msub><mrow><mi>Δ</mi></mrow><mrow><mi>z</mi></mrow></msub></math></span>, <span><math><mi>T</mi></math></span>, and <span><math><mi>ζ</mi></math></span> leads to the emergence of a spin-valley coupling dependent self-energy structure in the charge carriers, resulting in pronounced spin- and valley-polarized behavior of the effective Fermi velocity. Our predictions agree well with available experimental data and reveal that the Fermi velocity can be tuned via spin polarization, enriching the qualitative and quantitative understanding of quantum effects in these materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114058"},"PeriodicalIF":3.1,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144518306","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":"Assessment of the factors limiting the accuracy of kinetic modeling for determining the Hydrogen flux across a palladium membrane","authors":"Benjamin Rosen,&nbsp;Karl Sohlberg","doi":"10.1016/j.commatsci.2025.114051","DOIUrl":"10.1016/j.commatsci.2025.114051","url":null,"abstract":"<div><div>This work explores how the hydrogen flux across dense solid membranes, determined via kinetic modeling, depends on the accuracy of input parameters. Hydrogen flux across a palladium membrane was calculated over the 95% confidence interval of a set of transport barriers from literature and compared to published experimental results, thus determining bounds on the accuracy of the predicted flux. The mean values for the transport barriers resulted in a calculated flux that fit the experimental data well for temperatures above 623K, and the experimental flux fell within the range of calculated flux for all temperatures measured. Predictions from the kinetic modeling were found to become more sensitive to differences in transport barrier as pressure drop across the membrane increases, demonstrating the importance of careful measurement of hydrogen pressure.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114051"},"PeriodicalIF":3.1,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144513865","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}