Acta MaterialiaPub Date : 2025-03-24DOI: 10.1016/j.actamat.2025.120960
Zihan Wang , Heshun Geng , Pengcheng Song , Peng Cui , Fang Hu , Junhua You , Kai Zhu
{"title":"Multi-Functional Mo-Ion interlayer engineering facilitates high performance aqueous zinc-ion batteries","authors":"Zihan Wang , Heshun Geng , Pengcheng Song , Peng Cui , Fang Hu , Junhua You , Kai Zhu","doi":"10.1016/j.actamat.2025.120960","DOIUrl":"10.1016/j.actamat.2025.120960","url":null,"abstract":"<div><div>The widespread application of vanadium oxide cathodes in aqueous zinc-ion batteries (AZIBs) remains constrained by three fundamental limitations: structural dissolution in electrolyte media, inadequate electronic conductivity, and sluggish Zn²⁺ diffusion kinetics. To concurrently overcome these challenges, we engineered Mo-intercalated V<sub>3</sub>O<sub>7</sub> cathodes (denoted as Mo<sub>0.06</sub>V<sub>3</sub>O<sub>7</sub>) through strategic interlayer modification. This multifunctional design achieves: enhanced structural integrity through interlayer stabilization, improved charge transfer capability, and optimized Zn²⁺ transport pathways with reduced diffusion energy barriers. The optimized cathode delivers a specific capacity of 460 mAh <em>g</em><sup>−</sup>¹ at 0.2 A <em>g</em><sup>−</sup>¹ and demonstrates exceptional cyclability with 91.8 % capacity retention after 20,000 cycles at 10 A <em>g</em><sup>−</sup>¹. Notably, temperature-dependent testing confirms stable operation across -20 to 40 °C, addressing a critical limitation in practical deployment scenarios. Density functional theory (DFT) calculations reveal three synergistic mechanisms: Mo intercalation strengthens V-O bonding (3.1 double bond energy increase), simultaneously modulating charge redistribution during Zn²⁺ insertion and effectively reducing electrostatic interactions between zinc ions and host framework (2.5 double diffusion barrier decrease). This interlayer engineering strategy establishes a materials design paradigm applicable to diverse vanadium oxide systems, potentially accelerating the development of high-performance AZIB for grid-scale energy storage applications.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120960"},"PeriodicalIF":8.3,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Acta MaterialiaPub Date : 2025-03-24DOI: 10.1016/j.actamat.2025.120939
Bing Lv , Mingsu Si , Long Cheng , Zhongjie Yan , Xiaolin Li , Cunxu Gao
{"title":"New noncollinear antiferromagnet Mn3Al for antiferromagnetic spintronics","authors":"Bing Lv , Mingsu Si , Long Cheng , Zhongjie Yan , Xiaolin Li , Cunxu Gao","doi":"10.1016/j.actamat.2025.120939","DOIUrl":"10.1016/j.actamat.2025.120939","url":null,"abstract":"<div><div>Hexagonal noncollinear antiferromagnets, such as Mn<sub>3</sub>Sn, Mn<sub>3</sub>Ge, and Mn<sub>3</sub>Ga, have garnered significant attention in recent years due to their potential for supplying large anisotropic anomalous and spin Hall conductance. In particular, noncollinear antiferromagnetic tunnel junctions have been fabricated, demonstrating their applications in antiferromagnetic spintronics in future. However, hexagonal Mn<sub>3</sub>Al, a noncollinear antiferromagnet that has non-heavy metal elements, has never been reported. In this study, we not only predict the noncollinear antiferromagnet Mn<sub>3</sub>Al through first-principles calculations and experimentally confirm the existence of hexagonal Mn<sub>3</sub>Al, but also predict the existence of large anomalous Hall conductance for Mn<sub>3</sub>Al. Our calculations reveal that Mn<sub>3</sub>Al can be utilized in antiferromagnetic tunnel junctions and possesses anisotropic anomalous Hall conductance. Our calculations show a large <span><math><msub><mrow><mi>σ</mi></mrow><mrow><mi>z</mi><mi>x</mi></mrow></msub></math></span> = 1398 <span><math><msup><mrow><mi>(Ω⋅cm)</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> above the Fermi level, which is caused by the Weyl points in momentum space for Mn<sub>3</sub>Al. <span><math><msub><mrow><mi>σ</mi></mrow><mrow><mi>z</mi><mi>x</mi></mrow></msub></math></span> could be raised from 99.7 <span><math><msup><mrow><mi>(Ω⋅cm)</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> for Mn<sub>3</sub>Al to 412 <span><math><msup><mrow><mi>(Ω⋅cm)</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> for Mn<sub>3</sub>Al<sub>0.5</sub>Si<sub>0.5</sub> at Fermi level by substituting the Al atoms with Si atoms. More Si content further raises the value of <span><math><msub><mrow><mi>σ</mi></mrow><mrow><mi>z</mi><mi>x</mi></mrow></msub></math></span> to a maximum 952 <span><math><msup><mrow><mi>(Ω⋅cm)</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> for Mn<sub>3</sub>Al<sub>0.35</sub>Si<sub>0.65</sub> within the rigid band approximation. Furthermore, the films grown on Si(111) substrates suggest compatibility with semiconductor devices, thus broadening the applications of Mn<sub>3</sub>Al and expanding the family of noncollinear antiferromagnets.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120939"},"PeriodicalIF":8.3,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143678021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Acta MaterialiaPub Date : 2025-03-24DOI: 10.1016/j.actamat.2025.120971
Dong Yang , Ning Chen , Mohammad Nisar , Zilong Zhang , Fu Li , Mazhar Hussain Danish , Hongli Ma , Guangxing Liang , Xianghua Zhang , Yue-Xing Chen , Zhuang-Hao Zheng
{"title":"Ultra-flexible organic-inorganic hybrid Bi2Te3 thin films for thermoelectric generators","authors":"Dong Yang , Ning Chen , Mohammad Nisar , Zilong Zhang , Fu Li , Mazhar Hussain Danish , Hongli Ma , Guangxing Liang , Xianghua Zhang , Yue-Xing Chen , Zhuang-Hao Zheng","doi":"10.1016/j.actamat.2025.120971","DOIUrl":"10.1016/j.actamat.2025.120971","url":null,"abstract":"<div><div>Achieving high thermoelectric (TE) performance and flexibility is essential for wearable electronics. Here, an organic-inorganic hybrid strategy incorporating methylammonium lead iodide (MAPbI<sub>3</sub>) into Bi<sub>2</sub>Te<sub>3</sub> thin films enhances both TE and mechanical properties. Pb/I incorporate into Bi<sub>2</sub>Te<sub>3</sub> lattice, improving electrical conductivity via enhanced carrier transport and moderate doping effects. Meanwhile, amorphous phases derived from MA-related species strengthen phonon scattering, reducing κ<sub>l</sub>+κ<sub>bi</sub> from 1.1 Wm<sup>-1</sup>K<sup>-1</sup> to 0.1 Wm<sup>-1</sup>K<sup>-1</sup>. As a result, the <em>zT</em> value improves from 0.08 to 0.94 at 250 °C. Moreover, the amorphization effect induced by the amorphous inclusions enhances flexibility by reducing the Young's modulus, yielding a resistance change of <7 % (<em>ΔR</em>/<em>R<sub>0</sub></em>) after bending. Specifically, the 0.6 wt. % sample exhibits only a 2.5 % resistance change after 5000 bending cycles. Finally, a flexible TE generator fabricated with hybrid films and Ag electrodes delivers a high output power of 35.3 nW under a 20 °C temperature gradient, highlighting the potential of this hybrid approach for wearable electronics.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120971"},"PeriodicalIF":8.3,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Acta MaterialiaPub Date : 2025-03-24DOI: 10.1016/j.actamat.2025.120974
Nicolas Albar , Charles Manière , Thomas Hérisson de Beauvoir , Emeric Sanchez , Geoffroy Chevallier , Alicia Weibel , Claude Estournès
{"title":"Modeling the sintering trajectory of ZnO by cold sintering process","authors":"Nicolas Albar , Charles Manière , Thomas Hérisson de Beauvoir , Emeric Sanchez , Geoffroy Chevallier , Alicia Weibel , Claude Estournès","doi":"10.1016/j.actamat.2025.120974","DOIUrl":"10.1016/j.actamat.2025.120974","url":null,"abstract":"<div><div>It was recently demonstrated that the apparent activation energy for densifying ZnO by Cold Sintering Process in the presence of acetic acid was reduced by a factor of four compared to Spark Plasma Sintering of the same dry raw powder. Building on this study, the sintering curves of zinc oxide sintered by Cold Sintering Process are modeled for the first time. By applying load sintering models to Cold Sintering Process, it is possible to predict microstructures (densities and grain sizes) through simulating the experimental sintering curves. Key sintering parameters (activation energy of densification mechanisms and grain growth, creep law stress exponent, creep law grain size sensitivity exponent) are determined, enabling a discussion of the mechanisms involved during the Cold Sintering Process of ZnO in acetic acid.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120974"},"PeriodicalIF":8.3,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Acta MaterialiaPub Date : 2025-03-23DOI: 10.1016/j.actamat.2025.120969
Jiaying Jin , Wang Chen , Yongming Tao , Hansheng Chen , Liang Zhou , Xinhua Wang , Chen Wu , Simon P. Ringer , Mi Yan
{"title":"Temperature-dependent evolution of REFe2 phase and correlated coercivity responses in post-sinter annealed Nd–Ce–Fe–B magnets","authors":"Jiaying Jin , Wang Chen , Yongming Tao , Hansheng Chen , Liang Zhou , Xinhua Wang , Chen Wu , Simon P. Ringer , Mi Yan","doi":"10.1016/j.actamat.2025.120969","DOIUrl":"10.1016/j.actamat.2025.120969","url":null,"abstract":"<div><div>Control of the REFe<sub>2</sub> (RE = rare earth) intergranular phase is of vital importance for developing Ce-rich Nd–Ce–Fe–B magnets that can rival the performance of conventional Nd–Fe–B magnets. Here we systematically investigate the evolution of the REFe<sub>2</sub> phase in a multi-main-phase Ce<sub>12.8</sub>(Pr, Nd)<sub>19.2</sub>Fe<sub>65.33</sub>M<sub>bal</sub>B<sub>0.9</sub> magnet (Ce/total RE = 40 wt. %) triggered by wide-range post-sinter annealing (300–950 °C). Following a scan of the temperature dependence of coercivity, two annealing temperatures of 420 °C and 650 °C yield higher coercivity, but via different mechanisms. 420 °C annealing facilitates the formation of the REFe<sub>2</sub> phase, and partially thickened grain boundary (GB). 650 °C annealing results in the decomposition of the REFe<sub>2</sub> phase, and its re-formation during furnace cooling. In fact, comparing cooling from 650 °C via water-quenching, air-cooling, and furnace-cooling demonstrates that the latter (slowest) cooling rate yields the maximum REFe<sub>2</sub> phase fraction of 5.4 wt.%. Significantly, the formation of this REFe<sub>2</sub> phase is accompanied by the expulsion of Ce from RE<sub>2</sub>Fe<sub>14</sub>B matrix shell, and the concomitant infiltration of Nd into the RE<sub>2</sub>Fe<sub>14</sub>B matrix shell. As a result, a maximum compositional difference between Nd and Ce in the RE<sub>2</sub>Fe<sub>14</sub>B matrix shell is recorded in the 650 °C furnace-cooled sample ([Nd]<sub>shell</sub> – [Ce]<sub>shell</sub> = 7.1 wt.%), yielding a maximum coercivity of 12.6 kOe. This work unveils the temperature-dependent evolution of the REFe<sub>2</sub> phase in Nd–Ce–Fe–B sintered magnets, and the nature and kinetics of the Ce and Nd redistribution.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120969"},"PeriodicalIF":8.3,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143675660","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Acta MaterialiaPub Date : 2025-03-22DOI: 10.1016/j.actamat.2025.120963
Xing Gong , Li Wan , Mingxin Gao , Thierry Auger , Kaiyun Chen , Pei Wang , Michael P. Short , Jing Liu , Jian Luo
{"title":"Atomic-scale dissolution corrosion mechanism of additively-manufactured 316L steels in liquid lead-bismuth eutectic","authors":"Xing Gong , Li Wan , Mingxin Gao , Thierry Auger , Kaiyun Chen , Pei Wang , Michael P. Short , Jing Liu , Jian Luo","doi":"10.1016/j.actamat.2025.120963","DOIUrl":"10.1016/j.actamat.2025.120963","url":null,"abstract":"<div><div>In this paper, the dissolution corrosion mechanism of 316L steels fabricated by laser-powder-bed-fusion (LPBF) with and without subsequent hot-isostatic-pressing (HIP) has been studied under multilength scales after exposure to static lead-bismuth eutectic (LBE) with a reactor-relevant oxygen concentration of ∼5 × 10<sup>−7</sup> wt.% dissolved, at 500 °C for up to 4000h. The results show that both steels are subjected to dissolution corrosion with LBE preferentially attacking defective areas. The average dissolution depths of “LPBF 316L” steel are much larger than those of “LPBF+HIP 316L” steel, suggesting that the nonequilibrium defects generated by LPBF significantly exacerbate dissolution corrosion, whereas dissolution resistance recovers following HIP treatment. The dissolution zones invariably undergo austenite-to-ferrite phase transformation. Kurdjumov-Sachs (K-S) and Nishiyama-Wassermann (N-W) are the predominant orientation relationships (ORs) of <em>α</em> and <em>γ</em> phases, especially in “LPBF+HIP 316L” steel. While Pitsch OR is also identified, it constitutes only a small fraction. Atomic-resolution characterization reveals that at the penetration tips along mechanical nanotwin boundaries, a one-nanometer-thick, Bi- and Ni-rich, coherent interfacial phase forms at the interface between steel matrix and a nanosized amorphous oxide scale, mediating the leaching of Ni. Theoretical computations confirm that Bi is energetically more favorable than Pb in segregating on austenitic steel surfaces. The interfacial segregation of Bi facilitates the outer diffusion of Ni due to the negative enthalpy of mixing of the Ni-Bi system. Fe and Cr are also extracted through oxidation/decomposition processes. Consequently, the dissolution process involves simultaneous removal of all three steel elements, rather than just Ni. An atomic-scale dissolution mechanism scheme is proposed.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120963"},"PeriodicalIF":8.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143675662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Acta MaterialiaPub Date : 2025-03-22DOI: 10.1016/j.actamat.2025.120860
Sepideh Kavousi, Mohsen Asle Zaeem
{"title":"Integration of multiscale simulations and machine learning for predicting dendritic microstructures in solidification of alloys","authors":"Sepideh Kavousi, Mohsen Asle Zaeem","doi":"10.1016/j.actamat.2025.120860","DOIUrl":"10.1016/j.actamat.2025.120860","url":null,"abstract":"<div><div>This study presents an integration of machine learning (ML) with a multiscale computational framework to predict primary dendrite arm spacing (PDAS) during alloy solidification. Analytical models, such as Hunt (HT) and Kurz-Fisher (KF), provide the basis for developing parametric and non-parametric ML models that capture the influence of processing conditions and material properties on PDAS. The training and testing dataset is generated from high-throughput phase-field simulations across various alloy systems, incorporating material properties calculated via molecular dynamics. While non-parametric models, such as decision trees, random forests, and gradient boosting decision trees, perform well in training, they encounter overfitting challenges due to the limited size of the computational dataset. In contrast, parametric models, including linear, ridge, and lasso regression, successfully capture key PDAS features, producing predictions that align closely with experimental data. Overall, parametric ML-based models show a stronger dependence on pulling velocity, temperature gradient, and material properties compared to the HT and KF models, offering a more accurate tool for predicting PDAS and optimizing alloy solidification processes.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120860"},"PeriodicalIF":8.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143675667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Acta MaterialiaPub Date : 2025-03-22DOI: 10.1016/j.actamat.2025.120965
Xiaotian Fang , Valeria Viteri-Pflucker , Alexander H. King , Jian Wang , Jiaqiang Yan , Liqin Ke , Lin Zhou
{"title":"Oscillating Grain Boundaries and Their Effects on Grain Growth: Observations in Skyrmion Bicrystals","authors":"Xiaotian Fang , Valeria Viteri-Pflucker , Alexander H. King , Jian Wang , Jiaqiang Yan , Liqin Ke , Lin Zhou","doi":"10.1016/j.actamat.2025.120965","DOIUrl":"10.1016/j.actamat.2025.120965","url":null,"abstract":"<div><div>Grain boundary migration is usually considered to occur through the consistent motion of grain boundaries toward their centers of curvature, ultimately leading to grain growth. However, we show that in 2D skyrmion bicrystals comprising individual grains of hexagonal symmetry, grain boundaries can undergo large amplitude oscillations while maintaining their basic geometric features. Wave-like boundary motion, triggered by individual and collective motion of particles at the grain boundaries, is a behavior that is not accounted for in traditional models of grain boundary migration. Our findings highlight the need for further investigation into the dynamics of grain boundaries during grain growth.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120965"},"PeriodicalIF":8.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143675663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Acta MaterialiaPub Date : 2025-03-22DOI: 10.1016/j.actamat.2025.120964
Su Yan , Linfeng Zhang , Weimo Li , Ruikai Qi , Mengxiao Zhong , Meijiao Xu , Wei Song , Xiaofeng Lu
{"title":"Constructing CoNiRuIrMn high-entropy alloy network for boosting electrocatalytic activity toward alkaline water oxidation","authors":"Su Yan , Linfeng Zhang , Weimo Li , Ruikai Qi , Mengxiao Zhong , Meijiao Xu , Wei Song , Xiaofeng Lu","doi":"10.1016/j.actamat.2025.120964","DOIUrl":"10.1016/j.actamat.2025.120964","url":null,"abstract":"<div><div>Anodic oxygen evolution reaction (OER) is crucial for several clean energy storage and conversion processes, like the rechargeable Zn-air battery and electrocatalytic water splitting. However, constructing advanced OER electrocatalysts with exceptional higher activity and stability compared to commercial IrO<sub>2</sub> and RuO<sub>2</sub> remains a significant challenge. Herein, a high-entropy alloy material consisting of five metal elements (Co, Ni, Ru, Ir, and Mn) with a 3D porous network structure is reported to be fabricated through a facile and mild one-pot co-reduction method, enabling its excellent electron/mass transport property and the modulated <em>d</em>-band center to optimize the intermediates adsorption in electrocatalysis. Therefore, the resultant CoNiRuIrMn sample exhibits the overpotential of merely 169 mV to deliver 10 mA cm<sup>−2</sup> in alkaline environment, greatly lower than that of the commercial electrocatalysts (RuO<sub>2</sub> and IrO<sub>2</sub>). Significantly, the CoNiRuIrMn catalyst demonstrates an ultrahigh mass activity of 376.2 A <em>g</em><sup>−1</sup>, which is 110.6- and 63.8-fold greater than those of IrO<sub>2</sub> and RuO<sub>2</sub> catalysts, respectively. Furthermore, the overall water splitting device assembled with CoNiRuIrMn and Pt/C catalyst presents a much better operation voltage and long-term stability than RuO<sub>2</sub>||Pt/C and IrO<sub>2</sub>||Pt/C electrolyzers, showcasing its promising potential for efficient hydrogen production.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120964"},"PeriodicalIF":8.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143675661","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Acta MaterialiaPub Date : 2025-03-22DOI: 10.1016/j.actamat.2025.120937
Yang Li, Raj K. Koju, Yuri Mishin
{"title":"Atomistic investigation of diffusion processes at Al(Si)/Si(111) interphase boundaries obtained by simulated vapor deposition","authors":"Yang Li, Raj K. Koju, Yuri Mishin","doi":"10.1016/j.actamat.2025.120937","DOIUrl":"10.1016/j.actamat.2025.120937","url":null,"abstract":"<div><div>Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at <span><math><mrow><mtext>Al</mtext><mrow><mo>{</mo><mn>111</mn><mo>}</mo></mrow><mo>∥</mo><mtext>Si</mtext><mrow><mo>{</mo><mn>111</mn><mo>}</mo></mrow></mrow></math></span> interphase boundaries constructed by simulated vapor deposition of Al(Si) alloy on Si(111) substrates. Different orientation relationships and interface structures are obtained for different pre-deposition Si (111) surface reconstructions. Diffusion of both Al and Si atoms at the interfaces is calculated and compared with diffusion along grain boundaries, triple junctions, contact lines, and threading dislocations in the Al–Si system. It is found that <span><math><mrow><mtext>Al</mtext><mrow><mo>{</mo><mn>111</mn><mo>}</mo></mrow><mo>∥</mo><mtext>Si</mtext><mrow><mo>{</mo><mn>111</mn><mo>}</mo></mrow></mrow></math></span> interphase boundaries exhibit the lowest diffusivity among these structures and are closest to the lattice diffusivity. In most cases (except for the Si substrate), Si atoms are more mobile than Al atoms. The diffusion processes are typically mediated by Al vacancies and Si interstitial atoms migrating by either direct or indirect interstitial mechanisms.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120937"},"PeriodicalIF":8.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143675666","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}