Atomic scale computational simulations are essential for understanding and predicting relationships between microstructure and properties of materials, but it is difficult to achieve both simulation accuracy and computational efficiency. First-principles calculations based on density-functional theory can accurately calculate material microstructural features at an increased time cost, while molecular dynamics simulations are computationally efficient but do not ensure the accuracy of the results. With the rapid development of computational technology, data-driven machine learning interatomic potentials have become an important tool for research on materials science. This method can learn from a large amount of data obtained from experiments or high-precision first-principles calculations to construct a machine learning potential that accurately describes the interactions between material atoms, and applied to molecular dynamics to simulate larger-scale systems. Machine learning interatomic potential balances computational efficiency and accuracy, and can accurately predict the physical and chemical properties of materials, showing great potential in the field of materials science research. This paper introduces the basic construction ideas and main construction methods of machine learning interatomic potentials, reviews the latest progress of its applications in material structure prediction and material properties research, and summarizes the challenges and the future development of machine learning potentials.
{"title":"Progress in machine learning interatomic potential and its applications in materials science","authors":"Liang Zhang , Yuxuan Wan , Yasushi Shibuta , Xiaoxu Huang","doi":"10.1016/j.pnsc.2025.11.002","DOIUrl":"10.1016/j.pnsc.2025.11.002","url":null,"abstract":"<div><div>Atomic scale computational simulations are essential for understanding and predicting relationships between microstructure and properties of materials, but it is difficult to achieve both simulation accuracy and computational efficiency. First-principles calculations based on density-functional theory can accurately calculate material microstructural features at an increased time cost, while molecular dynamics simulations are computationally efficient but do not ensure the accuracy of the results. With the rapid development of computational technology, data-driven machine learning interatomic potentials have become an important tool for research on materials science. This method can learn from a large amount of data obtained from experiments or high-precision first-principles calculations to construct a machine learning potential that accurately describes the interactions between material atoms, and applied to molecular dynamics to simulate larger-scale systems. Machine learning interatomic potential balances computational efficiency and accuracy, and can accurately predict the physical and chemical properties of materials, showing great potential in the field of materials science research. This paper introduces the basic construction ideas and main construction methods of machine learning interatomic potentials, reviews the latest progress of its applications in material structure prediction and material properties research, and summarizes the challenges and the future development of machine learning potentials.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1079-1104"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760777","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01DOI: 10.1016/j.pnsc.2025.11.003
Pengcheng Dai , Yongxin Zhao , Lin Shi , Yan Feng , Xiangjian Wang , Yang Li , Debin Kong , Xinghao Zhang
Refractory organic pollutants, such as pharmaceuticals and industrial byproducts, pose severe environmental risks due to their persistence and toxicity. While peroxymonosulfate (PMS)-driven advanced oxidation processes offer promise for degradation via sulfate radicals (SO4−·), the short half-life of these radicals leads to a significant reduction in the effective collision probability between pollutants and radicals, severely limiting the degradation efficiency. To address this challenge, we developed cobalt nanoparticles embedded in boron nitride hollow spheres (Co/BN) as an adsorption-accelerated catalyst. Synthesized via pyrolysis of cobalt-doped borate-containing MOF hollow spheres, Co/BN forms hierarchical hollow spheres composed of cobalt-anchored boron nitride nanosheets, ensuring high cobalt dispersion, minimal leaching, and exceptional stability. Mechanistic studies confirm that Co/BN follows the typical cobalt-based PMS activation mechanism, producing SO4−· for oxidation. Crucially, the boron nitride matrix strongly adsorbs and concentrates pollutants near active sites, dramatically accelerating their interaction with surface-generated radicals and enhancing degradation kinetics. This work elucidates the pivotal role of surface-localized pollutant concentration in maximizing radical utilization efficiency, establishing an effective adsorption-accelerated PMS activation strategy for fast wastewater remediation.
{"title":"Cobalt nanoparticle-embedded boron nitride hollow spheres for adsorption-accelerated persulfate-driven degradation of organic pollutants","authors":"Pengcheng Dai , Yongxin Zhao , Lin Shi , Yan Feng , Xiangjian Wang , Yang Li , Debin Kong , Xinghao Zhang","doi":"10.1016/j.pnsc.2025.11.003","DOIUrl":"10.1016/j.pnsc.2025.11.003","url":null,"abstract":"<div><div>Refractory organic pollutants, such as pharmaceuticals and industrial byproducts, pose severe environmental risks due to their persistence and toxicity. While peroxymonosulfate (PMS)-driven advanced oxidation processes offer promise for degradation via sulfate radicals (SO<sub>4</sub><sup>−</sup>·), the short half-life of these radicals leads to a significant reduction in the effective collision probability between pollutants and radicals, severely limiting the degradation efficiency. To address this challenge, we developed cobalt nanoparticles embedded in boron nitride hollow spheres (Co/BN) as an adsorption-accelerated catalyst. Synthesized via pyrolysis of cobalt-doped borate-containing MOF hollow spheres, Co/BN forms hierarchical hollow spheres composed of cobalt-anchored boron nitride nanosheets, ensuring high cobalt dispersion, minimal leaching, and exceptional stability. Mechanistic studies confirm that Co/BN follows the typical cobalt-based PMS activation mechanism, producing SO<sub>4</sub><sup>−</sup>· for oxidation. Crucially, the boron nitride matrix strongly adsorbs and concentrates pollutants near active sites, dramatically accelerating their interaction with surface-generated radicals and enhancing degradation kinetics. This work elucidates the pivotal role of surface-localized pollutant concentration in maximizing radical utilization efficiency, establishing an effective adsorption-accelerated PMS activation strategy for fast wastewater remediation.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1159-1167"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Titanium dioxide (TiO2), as one of the most widely studied photocatalysts for photoelectrochemical (PEC) hydrogen (H2) generation and photocatalytic hydrogen peroxide (H2O2) production. Unfortunately, its performance is often hindered by low energy utilization efficiency, rapid carrier recombination, and sluggish oxygen evolution kinetics. To address these limitations, two-dimensional (2D) CdS nanosheets as well as non-noble-metallic plasmonic Al nanoparticles are applied to successively modify TiO2 nanorod arrays for achieving efficient PEC H2 generation and photocatalytic H2O2 production. The synergistic integration of the localized surface plasmon resonance effect, a type-II charge transport pathway, and a Schottky junction into TiO2 photocatalysts can simultaneously enhance sunlight utilization efficiency, improve charge carrier separation efficiency, and accelerate the kinetics of surface water oxidation reaction. Consequently, the constructed CdS/Al-modified TiO2 photocatalyst presents a remarkably improved solar-light-driven PEC H2 evolution rate of up to 81.3 μmol cm−2 h−1 and photocatalytic H2O2 production rate of up to 40.3 μmol L−1, representing 12.9-fold and 6.1-fold enhancements over the pristine TiO2. This synergistic design strategy provides a promising method to develop multifunctional non-noble-metal plasmonic photocatalyst for potential application in PEC H2 generation and photocatalytic H2O2 production.
{"title":"Integrating non-noble-metal plasmonic effect with interfacial engineering enhances photoelectrochemical H2 evolution and photocatalytic H2O2 production in multifunctional TiO2 nanorod arrays","authors":"Dengshuai Li, Jianan Li, Qing Zhou, Wenzhong Wang, Shicheng Liu, Zengyu Lan, Zheng Zhou, Guling Zhang, Bin Zou, Ying Jia, Lijuan Wang","doi":"10.1016/j.pnsc.2025.11.005","DOIUrl":"10.1016/j.pnsc.2025.11.005","url":null,"abstract":"<div><div>Titanium dioxide (TiO<sub>2</sub>), as one of the most widely studied photocatalysts for photoelectrochemical (PEC) hydrogen (H<sub>2</sub>) generation and photocatalytic hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) production. Unfortunately, its performance is often hindered by low energy utilization efficiency, rapid carrier recombination, and sluggish oxygen evolution kinetics. To address these limitations, two-dimensional (2D) CdS nanosheets as well as non-noble-metallic plasmonic Al nanoparticles are applied to successively modify TiO<sub>2</sub> nanorod arrays for achieving efficient PEC H<sub>2</sub> generation and photocatalytic H<sub>2</sub>O<sub>2</sub> production. The synergistic integration of the localized surface plasmon resonance effect, a type-II charge transport pathway, and a Schottky junction into TiO<sub>2</sub> photocatalysts can simultaneously enhance sunlight utilization efficiency, improve charge carrier separation efficiency, and accelerate the kinetics of surface water oxidation reaction. Consequently, the constructed CdS/Al-modified TiO<sub>2</sub> photocatalyst presents a remarkably improved solar-light-driven PEC H<sub>2</sub> evolution rate of up to 81.3 μmol cm<sup>−2</sup> h<sup>−1</sup> and photocatalytic H<sub>2</sub>O<sub>2</sub> production rate of up to 40.3 μmol L<sup>−1</sup>, representing 12.9-fold and 6.1-fold enhancements over the pristine TiO<sub>2</sub>. This synergistic design strategy provides a promising method to develop multifunctional non-noble-metal plasmonic photocatalyst for potential application in PEC H<sub>2</sub> generation and photocatalytic H<sub>2</sub>O<sub>2</sub> production.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1168-1184"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Industrial-scale boronizing schedules for powder-metallurgy (PM) Fe components were established by coupling 900 °C pack boronizing (4, 6 or 8 h) with 1000 °C diffusion annealing (4 or 6 h). The as-sintered baseline shows yield strength was 148.3 ± 2 MPa, Ultimate tensile strength was 194.7 ± 2 MPa and elongation of 0.32 ± 0.10 %. Without diffusion, 900 °C/8 h hardening alone raises yield strength and ultimate tensile strength to 288.8 ± 2 MPa and 376.9 ± 2 MPa but limits elongation to 3.89 ± 0.15 %. Introducing diffusion reverses the strength-ductility trade-off: after 900 °C/4 h + 1000 °C/4 h, elongation soars to 12.4 ± 0.10 % while ultimate tensile strength slightly drops to 165.7 ± 2 MPa; after 900 °C/6 h + 1000 °C/4 h, ultimate tensile strength essentially matches the original value (194.3 ± 2 MPa) and elongation reaches 9.20 ± 0.15 %. The ductility gain arises from a uniform, crack-free Fe2B layer and concurrent pore healing, whereas the strength reduction reflects the lower constraint of a thinner, more ductile shell. Boride-layer growth kinetics, evaluated by the Heat Balance Integral Method, follow a parabolic law with activation energies of 178.6 kJ mol−1 and 222.0 kJ mol−1, confirming diffusion-controlled transformation. The protocols provide quantitative guidelines for simultaneously strengthening and toughening PM Fe parts.
{"title":"Phase-engineered boride layers enabling strength-ductility synergy in powder metallurgy gear steels: A diffusion-driven surface engineering strategy","authors":"Lingzhi Wu , Hao Jiang , Cong Zhang , Ruijie Zhang , Yongwei Wang , Haiqing Yin , Xuanhui Qu","doi":"10.1016/j.pnsc.2025.09.009","DOIUrl":"10.1016/j.pnsc.2025.09.009","url":null,"abstract":"<div><div>Industrial-scale boronizing schedules for powder-metallurgy (PM) Fe components were established by coupling 900 °C pack boronizing (4, 6 or 8 h) with 1000 °C diffusion annealing (4 or 6 h). The as-sintered baseline shows yield strength was 148.3 ± 2 MPa, Ultimate tensile strength was 194.7 ± 2 MPa and elongation of 0.32 ± 0.10 %. Without diffusion, 900 °C/8 h hardening alone raises yield strength and ultimate tensile strength to 288.8 ± 2 MPa and 376.9 ± 2 MPa but limits elongation to 3.89 ± 0.15 %. Introducing diffusion reverses the strength-ductility trade-off: after 900 °C/4 h + 1000 °C/4 h, elongation soars to 12.4 ± 0.10 % while ultimate tensile strength slightly drops to 165.7 ± 2 MPa; after 900 °C/6 h + 1000 °C/4 h, ultimate tensile strength essentially matches the original value (194.3 ± 2 MPa) and elongation reaches 9.20 ± 0.15 %. The ductility gain arises from a uniform, crack-free Fe<sub>2</sub>B layer and concurrent pore healing, whereas the strength reduction reflects the lower constraint of a thinner, more ductile shell. Boride-layer growth kinetics, evaluated by the Heat Balance Integral Method, follow a parabolic law with activation energies of 178.6 kJ mol<sup>−1</sup> and 222.0 kJ mol<sup>−1</sup>, confirming diffusion-controlled transformation. The protocols provide quantitative guidelines for simultaneously strengthening and toughening PM Fe parts.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1138-1148"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01DOI: 10.1016/j.pnsc.2025.10.001
Linghuan He , Huawei Zhang , Jiamin Li , Yuyu Guo , Zhen Yan , Enxiang Fan , Yuequn Wu , Aijun Huang , Juan Hou
GX4CrNi13-4 stainless steel (SS) has been widely used in key components of nuclear reactors, such as main pumps (MPs). However, long-term and harsh service conditions can degrade their properties over time due to thermal aging, while the underlying mechanisms remain inadequately understood. Direct energy deposition (DED), distinct from traditional forging, enables rapid near-net-shape fabrication of complex components and has emerged as an attractive approach for manufacturing MPs. Given the growing attention to nuclear safety, this work presents a comparative investigation of the tribological properties of thermally aged GX4CrNi13-4 SSs fabricated by DED and traditional forging. Under the as-received condition, DED samples exhibited a lower wear rate (3.486 10−5 mm3/N m) compared with forging samples (3.792 10−5 mm3/N m). Following thermal aging at 400 °C for 4500 h (equivalent to 15.85 years of service), DED samples displayed further improved tribological performance, attributable to shorter crack propagation paths and higher load-bearing capacity (3.170 10−5 mm3/N m vs. 3.573 10−5 mm3/N m for forged samples), albeit with potential concerns over reduced fracture toughness. A multifactor model, incorporating wear coefficient, applied force and microhardness, was employed to evaluate the tribological property. Furthermore, wear characterization confirmed that enhanced microhardness, shortened crack propagation paths and stress-relief effects contributed to the superior tribological performance of DED samples. Overall, this study underscores the potential of DED as a robust alternative to forging, reducing wear risks while enabling efficient and flexible fabrication of complex MPs.
{"title":"A comparative study on tribological property of thermally aged GX4CrNi13-4 steels manufactured via direct energy deposition and traditional forging","authors":"Linghuan He , Huawei Zhang , Jiamin Li , Yuyu Guo , Zhen Yan , Enxiang Fan , Yuequn Wu , Aijun Huang , Juan Hou","doi":"10.1016/j.pnsc.2025.10.001","DOIUrl":"10.1016/j.pnsc.2025.10.001","url":null,"abstract":"<div><div>GX4CrNi13-4 stainless steel (SS) has been widely used in key components of nuclear reactors, such as main pumps (MPs). However, long-term and harsh service conditions can degrade their properties over time due to thermal aging, while the underlying mechanisms remain inadequately understood. Direct energy deposition (DED), distinct from traditional forging, enables rapid near-net-shape fabrication of complex components and has emerged as an attractive approach for manufacturing MPs. Given the growing attention to nuclear safety, this work presents a comparative investigation of the tribological properties of thermally aged GX4CrNi13-4 SSs fabricated by DED and traditional forging. Under the as-received condition, DED samples exhibited a lower wear rate (3.486 <span><math><mrow><mo>×</mo></mrow></math></span> 10<sup>−5</sup> mm<sup>3</sup>/N <span><math><mrow><mo>·</mo></mrow></math></span> m) compared with forging samples (3.792<span><math><mrow><mo>×</mo></mrow></math></span> 10<sup>−5</sup> mm<sup>3</sup>/N <span><math><mrow><mo>·</mo></mrow></math></span> m). Following thermal aging at 400 °C for 4500 h (equivalent to 15.85 years of service), DED samples displayed further improved tribological performance, attributable to shorter crack propagation paths and higher load-bearing capacity (3.170 <span><math><mrow><mo>×</mo></mrow></math></span> 10<sup>−5</sup> mm<sup>3</sup>/N <span><math><mrow><mo>·</mo></mrow></math></span> m vs. 3.573<span><math><mrow><mo>×</mo></mrow></math></span> 10<sup>−5</sup> mm<sup>3</sup>/N <span><math><mrow><mo>·</mo></mrow></math></span> m for forged samples), albeit with potential concerns over reduced fracture toughness. A multifactor model, incorporating wear coefficient, applied force and microhardness, was employed to evaluate the tribological property. Furthermore, wear characterization confirmed that enhanced microhardness, shortened crack propagation paths and stress-relief effects contributed to the superior tribological performance of DED samples. Overall, this study underscores the potential of DED as a robust alternative to forging, reducing wear risks while enabling efficient and flexible fabrication of complex MPs.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1149-1158"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01DOI: 10.1016/j.pnsc.2025.10.002
Rong Huang , Song Tang , Zongde Kou , Lixia Yang , Si Lan , Gerhard Wilde , Xing Qiang , Tao Feng
Refractory high entropy alloys (RHEAs) and refractory multi-principal element alloys have emerged as promising metallic materials in recent years, owing to their unique design strategies and outstanding mechanical properties. Compared with traditional nickel-based superalloys, RHEAs exhibit superiority in high temperature strength, creep resistance, hardness, wear resistance, oxidation resistance, corrosion resistance, and thermal stability, making them potential candidates for applications in aerospace, energy, chemical industries, and other high-temperature extreme environments.
Based on the cutting-edge research of RHEAs, this paper addresses the inherent challenge of strength-ductility synergy and systematically reviews the innovative research progress of such materials in recent years. This review conducts an in-depth analysis of the strength-ductility synergy mechanisms under the synergistic regulation of multiple components: ranging from heterogeneous structures through interfacial dislocation regulation, to second-phase particles optimizing deformation resistance in a coordinated way via size-distribution-interface property modulation, and further to the TWIP effect activating additional deformation paths through continuous twin multiplication, while the TRIP effect improves the strength-plasticity synergy by a metastable phase transformation mechanism. These analyses reveal the intrinsic logic underlying how RHEAs, driven by the coupling of multiple mechanisms, overcome the traditional strength-ductility tradeoff of conventional metals.
{"title":"Strength-ductility synergy in refractory high entropy alloys: A review","authors":"Rong Huang , Song Tang , Zongde Kou , Lixia Yang , Si Lan , Gerhard Wilde , Xing Qiang , Tao Feng","doi":"10.1016/j.pnsc.2025.10.002","DOIUrl":"10.1016/j.pnsc.2025.10.002","url":null,"abstract":"<div><div>Refractory high entropy alloys (RHEAs) and refractory multi-principal element alloys have emerged as promising metallic materials in recent years, owing to their unique design strategies and outstanding mechanical properties. Compared with traditional nickel-based superalloys, RHEAs exhibit superiority in high temperature strength, creep resistance, hardness, wear resistance, oxidation resistance, corrosion resistance, and thermal stability, making them potential candidates for applications in aerospace, energy, chemical industries, and other high-temperature extreme environments.</div><div>Based on the cutting-edge research of RHEAs, this paper addresses the inherent challenge of strength-ductility synergy and systematically reviews the innovative research progress of such materials in recent years. This review conducts an in-depth analysis of the strength-ductility synergy mechanisms under the synergistic regulation of multiple components: ranging from heterogeneous structures through interfacial dislocation regulation, to second-phase particles optimizing deformation resistance in a coordinated way via size-distribution-interface property modulation, and further to the TWIP effect activating additional deformation paths through continuous twin multiplication, while the TRIP effect improves the strength-plasticity synergy by a metastable phase transformation mechanism. These analyses reveal the intrinsic logic underlying how RHEAs, driven by the coupling of multiple mechanisms, overcome the traditional strength-ductility tradeoff of conventional metals.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1055-1078"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hydriding behavior of uranium alloys represents a critical research area in nuclear materials science, yet their inherent radioactivity severely limits large-scale experimental investigations. Although cerium alloys exhibit comparable hydriding kinetics and serve as viable surrogate materials, the inefficiency of conventional "trial-and-error" approaches significantly hinders the rapid identification of optimal substitutes. To address this challenge, we developed a data-driven framework integrating machine learning with optimization algorithm for accelerated cerium alloy design. Using a curated dataset of 1786 samples collected from published literature, the Random Forest (RFR) algorithm achieved exceptional predictive performance in modeling hydriding kinetics, with R2 = 0.995, RMSE = 3.534, and MAE = 1.267 on the test set. Feature importance analysis was conducted using Shapley additive explanations (SHAP) to identify key factors governing hydriding behavior. We combined three optimization algorithms with the predictive model to design surrogate alloys and reaction conditions that match target uranium alloys. Predictions were validated against existing literature data. This framework delivers high accuracy, offers physically interpretable insights, and supports alloy design as well as experimental planning.
{"title":"Data-driven framework for accelerated design of cerium alloy surrogates for uranium hydriding behavior","authors":"Xiaoyuan Wang, Wanying Zhang, Yibo Ai, Weidong Zhang","doi":"10.1016/j.pnsc.2025.09.006","DOIUrl":"10.1016/j.pnsc.2025.09.006","url":null,"abstract":"<div><div>Hydriding behavior of uranium alloys represents a critical research area in nuclear materials science, yet their inherent radioactivity severely limits large-scale experimental investigations. Although cerium alloys exhibit comparable hydriding kinetics and serve as viable surrogate materials, the inefficiency of conventional \"trial-and-error\" approaches significantly hinders the rapid identification of optimal substitutes. To address this challenge, we developed a data-driven framework integrating machine learning with optimization algorithm for accelerated cerium alloy design. Using a curated dataset of 1786 samples collected from published literature, the Random Forest (RFR) algorithm achieved exceptional predictive performance in modeling hydriding kinetics, with R<sup>2</sup> = 0.995, RMSE = 3.534, and MAE = 1.267 on the test set. Feature importance analysis was conducted using Shapley additive explanations (SHAP) to identify key factors governing hydriding behavior. We combined three optimization algorithms with the predictive model to design surrogate alloys and reaction conditions that match target uranium alloys. Predictions were validated against existing literature data. This framework delivers high accuracy, offers physically interpretable insights, and supports alloy design as well as experimental planning.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1129-1137"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01DOI: 10.1016/j.pnsc.2025.06.008
Tengteng Kang , Hengbo Huang , Yong Yang , Yingjie Zhu , Shuling Shen , Zhihong Tang
Electrocatalysis preparation of hydrogen peroxide (H2O2) through the two-electron oxygen reduction reaction (2e− ORR) has emerged as a promising alternative for industrial H2O2 production. However, due to the low limiting current density and poor H2O2 selectivity, 2e− ORR electrocatalysts remain difficult to apply in practice. In this study, oxygen-functionalized nitrogen-doped porous carbon (O-NPC) was prepared through pyrolysis and oxidation, and the 2e− ORR performance of the samples was evaluated. The rich mesoporous structure improved mass transfer efficiency and exposed more active centers. Additionally, pyrrolic N and C-O-C of O-NPC-5h enhanced the 2e− ORR electrocatalytic activity, while sp2 carbon and graphitic N of the sample improved its limiting current density. Therefore, in 0.1 M KOH electrolyte, O-NPC-5h exhibited a H2O2 selectivity of over 80 % at an electrode potential range of 0.2–0.6 V (vs. RHE), and the limiting current density reached 1.07 mA cm−2, the H2O2 yield was over 300 mmol h−1 g−1. Furthermore, the current density decay rate of O-NPC-5h was only 9.6 % over 28,800 s, demonstrating excellent 2e− ORR activity and promising application prospects. This study provides a strategy for designing 2e− ORR electrocatalysts with excellent selectivity and high limiting current density.
通过双电子氧还原反应（2e - ORR）电催化制备过氧化氢（H2O2）已成为工业生产H2O2的一种有前途的替代方法。然而，由于极限电流密度低，H2O2选择性差，2e−ORR电催化剂在实际应用中仍然存在一定的困难。本研究通过热解和氧化制备了氧功能化氮掺杂多孔碳（O-NPC），并对样品的2e−ORR性能进行了评价。丰富的介孔结构提高了传质效率，暴露出更多的活性中心。此外，O-NPC-5h的吡啶N和C-O-C增强了其2e - ORR电催化活性，而样品的sp2碳和石墨N提高了其极限电流密度。因此，在0.1 M KOH电解液中，在0.2 ~ 0.6 V （vs. RHE）电极电位范围内，O-NPC-5h对H2O2的选择性超过80%，极限电流密度达到1.07 mA cm−2，H2O2产率超过300 mmol h−1 g−1。此外，O-NPC-5h在28,800 s内的电流密度衰减率仅为9.6%，具有良好的2e - ORR活性，具有广阔的应用前景。该研究为设计具有优良选择性和高极限电流密度的2e - ORR电催化剂提供了策略。
{"title":"Co-operation of oxygen and nitrogen of functionalized porous carbon for efficient electrochemical H2O2 production","authors":"Tengteng Kang , Hengbo Huang , Yong Yang , Yingjie Zhu , Shuling Shen , Zhihong Tang","doi":"10.1016/j.pnsc.2025.06.008","DOIUrl":"10.1016/j.pnsc.2025.06.008","url":null,"abstract":"<div><div>Electrocatalysis preparation of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) through the two-electron oxygen reduction reaction (2e<sup>−</sup> ORR) has emerged as a promising alternative for industrial H<sub>2</sub>O<sub>2</sub> production. However, due to the low limiting current density and poor H<sub>2</sub>O<sub>2</sub> selectivity, 2e<sup>−</sup> ORR electrocatalysts remain difficult to apply in practice. In this study, oxygen-functionalized nitrogen-doped porous carbon (O-NPC) was prepared through pyrolysis and oxidation, and the 2e<sup>−</sup> ORR performance of the samples was evaluated. The rich mesoporous structure improved mass transfer efficiency and exposed more active centers. Additionally, pyrrolic N and C-O-C of O-NPC-5h enhanced the 2e<sup>−</sup> ORR electrocatalytic activity, while sp<sup>2</sup> carbon and graphitic N of the sample improved its limiting current density. Therefore, in 0.1 M KOH electrolyte, O-NPC-5h exhibited a H<sub>2</sub>O<sub>2</sub> selectivity of over 80 % at an electrode potential range of 0.2–0.6 V (vs. RHE), and the limiting current density reached 1.07 mA cm<sup>−2</sup>, the H<sub>2</sub>O<sub>2</sub> yield was over 300 mmol h<sup>−1</sup> g<sup>−1</sup>. Furthermore, the current density decay rate of O-NPC-5h was only 9.6 % over 28,800 s, demonstrating excellent 2e<sup>−</sup> ORR activity and promising application prospects. This study provides a strategy for designing 2e<sup>−</sup> ORR electrocatalysts with excellent selectivity and high limiting current density.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1122-1128"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01DOI: 10.1016/j.pnsc.2025.11.008
Xudong Kang , Zhaoxin Du , Tianhao Gong , Jingshun Liu , Ze Li
The strength-ductility trade-off in titanium alloys limits their overall performance. In this study, a duplex aging process (570 °C + 320 °C) was applied to Ti-10Mo-8V-1Fe-3.5Al alloy to create a dual-scale heterogeneous microstructure. This resulted in a tensile strength of 1180 MPa and 3 % elongation, along with a 50 % improvement in the strength-ductility product compared to conventional aging. Microstructural analysis revealed the following synergistic strengthening mechanisms: (1) back stress strengthening at α/β interfaces, (2) strain partitioning between the β and α phases, and (3) multiscale dislocation storage. Molecular dynamics simulations identified temperature-dependent nucleation mechanisms of secondary α phases, which enable the formation of the dual-scale heterogeneous structure. These findings demonstrate the potential of microstructure engineering for enhancing the performance of titanium alloys.
{"title":"Tailoring dual-scale heterogeneous structures in Ti-10Mo-8V-1Fe-3.5Al alloy via duplex aging: Achieving synergistic enhancement of strength and ductility","authors":"Xudong Kang , Zhaoxin Du , Tianhao Gong , Jingshun Liu , Ze Li","doi":"10.1016/j.pnsc.2025.11.008","DOIUrl":"10.1016/j.pnsc.2025.11.008","url":null,"abstract":"<div><div>The strength-ductility trade-off in titanium alloys limits their overall performance. In this study, a duplex aging process (570 °C + 320 °C) was applied to Ti-10Mo-8V-1Fe-3.5Al alloy to create a dual-scale heterogeneous microstructure. This resulted in a tensile strength of 1180 MPa and 3 % elongation, along with a 50 % improvement in the strength-ductility product compared to conventional aging. Microstructural analysis revealed the following synergistic strengthening mechanisms: (1) back stress strengthening at α/β interfaces, (2) strain partitioning between the β and α phases, and (3) multiscale dislocation storage. Molecular dynamics simulations identified temperature-dependent nucleation mechanisms of secondary α phases, which enable the formation of the dual-scale heterogeneous structure. These findings demonstrate the potential of microstructure engineering for enhancing the performance of titanium alloys.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1193-1201"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760808","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Developing highly active and stable electrocatalysts is crucial for the efficient electrochemical extraction of bromine from low-grade brines. Herein, a composite electrode is fabricated by anchoring CoS2/CoS nanoparticles onto a self-supported, N-doped porous carbon nanofiber (NPC) framework. Comprehensive characterization confirms the uniform dispersion of ∼30 nm CoS2/CoS nanoparticles. Electron transfer occurs between the CoS2/CoS nanoparticles and the nitrogen-doped carbon nanofiber substrate, forming robust interfacial electronic coupling. This coupling enhances surface redox activity and accelerates bromine evolution kinetics. The optimized CoS2/CoS-NPC composite demonstrates superior kinetics with a low Tafel slope of 81.3 mV/dec and excellent electrolyte wettability (0° contact angle). When evaluated in a flow-cell system, the electrode achieves a remarkable bromine extraction yield of 91.3 % with an energy consumption of only 1.5 kJ/g. Crucially, the electrode maintains this high performance with consistent stability during repeated tests. This work validates a synergistic strategy of combining catalytically active nanoparticles with rationally designed nanocarbon supports to create advanced electrodes for efficient and selective resource extraction.
{"title":"CoS2/CoS–decorated nitrogen-doped carbon nanofibers enabling highly efficient electrochemical bromine extraction","authors":"Ziyu Zhao, Boxu Dong, Zhou Xu, Yongqi Tan, Jiantao Zai, Xuefeng Qian","doi":"10.1016/j.pnsc.2025.11.007","DOIUrl":"10.1016/j.pnsc.2025.11.007","url":null,"abstract":"<div><div>Developing highly active and stable electrocatalysts is crucial for the efficient electrochemical extraction of bromine from low-grade brines. Herein, a composite electrode is fabricated by anchoring CoS<sub>2</sub>/CoS nanoparticles onto a self-supported, N-doped porous carbon nanofiber (NPC) framework. Comprehensive characterization confirms the uniform dispersion of ∼30 nm CoS<sub>2</sub>/CoS nanoparticles. Electron transfer occurs between the CoS<sub>2</sub>/CoS nanoparticles and the nitrogen-doped carbon nanofiber substrate, forming robust interfacial electronic coupling. This coupling enhances surface redox activity and accelerates bromine evolution kinetics. The optimized CoS<sub>2</sub>/CoS-NPC composite demonstrates superior kinetics with a low Tafel slope of 81.3 mV/dec and excellent electrolyte wettability (0° contact angle). When evaluated in a flow-cell system, the electrode achieves a remarkable bromine extraction yield of 91.3 % with an energy consumption of only 1.5 kJ/g. Crucially, the electrode maintains this high performance with consistent stability during repeated tests. This work validates a synergistic strategy of combining catalytically active nanoparticles with rationally designed nanocarbon supports to create advanced electrodes for efficient and selective resource extraction.</div></div>","PeriodicalId":20742,"journal":{"name":"Progress in Natural Science: Materials International","volume":"35 6","pages":"Pages 1185-1192"},"PeriodicalIF":7.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145760810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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