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Machine learning potential assisted exploration of complex defect potential energy surfaces

npj Computational materials 2024年第1期10卷 3017-3023页

作者： Chao Jiang Chris A.Marianetti Marat Khafizov David H.Hurley Computational Mechanics and Materials Department Idaho National LaboratoryIdaho FallsID 83415USA Department of Applied Physics and Applied Mathematics Columbia UniversityNew YorkNY 10027USA Department of Mechanical and Aerospace Engineering The Ohio State UniversityColumbusOH 43210USA Materials Science and Engineering Department Idaho National LaboratoryIdaho FallsID 83415USA

Atomic-scale defects generated in materials under both equilibrium and irradiation conditions can significantly impact their physical and mechanical *** the energetically most favorable ground-state configurations of these defects is an important step towards the fundamental understanding of their influence on the performance of materials ranging from photovoltaics to advanced nuclear ***,using fluorite-structured thorium dioxide(ThO_(2))as an exemplar,we demonstrate how density functional theory and machine learning interatomic potential can be synergistically combined into a powerful tool that enables exhaustive exploration of the large configuration spaces of small point defect *** study leads to several unexpected discoveries,including defect polymorphism and ground-state structures that defy our physical *** physical origins of these unexpected findings are elucidated using a local cluster expansion model developed in this work.

关键词： properties defect potential

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Fabrication and Characterization of Silicon Carbide and Graphite Reinforced Aluminium Matrix Composite

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Journal of The Institution of Engineers (India): Series D 2023年第2期104卷 587-601页

作者： Chatterjee, Arpita Sen, Soumyadeep Paul, Subhodeep Ghosh, Kunal Ghosh, Manojit Sutradhar, Goutam Department of Mechanical Engineering Dr. Sudhir Chandra Sur Institute of Technology and Sports Complex Kolkata India Department of Mechanical Engineering National Institute of Technology Manipur Manipur India Department of Metallurgy and Materials Engineering Indian Institute of Engineering Science and Technology Shibpur Howrah India Ghaziabad201002 India Materials Processing and Microsystems Laboratory CSIR- Central Mechanical Engineering Research Institute Durgapur713209 India

Fabrication of Aluminium-based metal matrix composites has proved to be one of the most promising alternatives to the conventional alloying methodologies in recent times for manufacturing lightweight materials with high strength bearing capacities. Apart from possessing appreciable mechanical properties, these fabricated composites are also expected to withstand significant wear resistance for various applications in extreme conditions. Braking pads can be considered as one of such applications which demand the material to be extremely resistant to high abrasion even at elevated temperatures. Hence the use of composites on such occasions is not uncommon. Owing to the significant increment in strength and toughness from the addition of SiC and the elevation of wear resistance by virtue of self-lubricating nature of graphite, they have proved to be the top choice for reinforcements. The present study deals with the fabrication and characterization of SiC and graphite-reinforced Aluminium LM6 alloys for their implementation as the primary constituent material in braking systems. Hence, the tribological analysis, comprising of estimation of the coefficient of friction, specific wear rate and wear track analysis of the fabricated composite, can be considered as the primary findings of the present study. The results indicated the ability of graphite to impart significant wear resistance at elevated temperatures. Employing the well-known stir casting methodology for fabrication purposes can also be considered as one of the highlights of the current investigation. The accurate assessment of mechanical properties was obtained through hardness, tensile and compression tests. Further, optical microscopy, electron diffraction spectroscopy and XRD analysis are presented with an aim to bridge the gap between theoretical expectations and experimental results. All the results were observed to be in good agreement with each other indicating the influence of SiC and Graphite reinforc

关键词： Wear resistance

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Analysis of void formation and crack propagation at grain boundaries in Al-Zn-Mg-Cu alloy

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Keikinzoku/Journal of Japan Institute of Light Metals 2025年第2期75卷 96-102页

作者： Tsuchiya, Shota Shimizu, Kazuyuki Kamada, Yasuhiro Toda, Hiroyuki Fujihara, Hiro Hirayama, Kyosuke Koyama, Motomichi Uesugi, Masayuki Takeuchi, Akihisa Faculty of Science and Engineering Iwate University 4-3-5 Ueda Iwate Morioka-shi020-8551 Japan Faculty of Engineering Tottori University Tottori-shi Tottori Japan Department of Physical Science and Materials Engineering Iwate University Iwate Morioka-shi Japan Department of Mechanical Engineering Kyusyu University Fukuoka-shi Fukuoka Japan Department of Materials Science and Engineering Kyoto University Kyoto-shi Kyoto Japan Institute for Materials Research Tohoku University Sendai-shi Miyagi Japan Japan Synchrotron Radiation Research Institute Sayo-gun Hyogo Japan

Hydrogen embrittlement in Al-Zn-Mg-Cu alloys is suggested to originate from debonding of the η phase interface. Previous studies have shown that intragranular T phase precipitation, facilitated by increased Mg content, contributes to the mitigation of quasi-cleavage fracture. However, the role of T phase precipitation on the grain boundary in suppressing intergranular fracture remains unclear. In this study, in-situ observational techniques were used to examine the relationship between grain boundary precipitates and hydrogen-induce intergranular cracking. Obtained results showed that while the T phase precipitates in the matrix of Mg-enhanced alloy, the η phase predominates on grain boundaries, which lead intergranular fracture. The presence of numerous voids at intergranular crack tips suggests that void nucleation along grain boundaries and subsequent coalescence is the primary mechanism of crack propagation. The observed void formation at η phase interfaces is consistent with first-principles calculations and supports the concept that intergranular fracture originates from debonding at η phase interfaces. © 2025 The Japan Institute of Light Metals.

关键词： Grain boundaries

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An acoustofluidic device for the automated separation of platelet-reduced plasma from whole blood

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Microsystems & Nanoengineering 2024年第3期10卷 293-303页

作者： Zhehan Ma Jianping Xia Neil Upreti Emeraghi David Joseph Rufo Yuyang Gu Kaichun Yang Shujie Yang Xiangchen Xu Jean Kwun Eileen Chambers Tony Jun Huang Thomas Lord Department of Mechanical Engineering and Materials Science Duke UniversityDurhamNCUSA Department of Biomedical Engineering Duke UniversityDurhamNCUSA Department of Pediatrics Duke UniversityDurhamNCUSA Duke Transplant Center Department of SurgeryDuke University School of MedicineDurhamNCUSA

Separating plasma from whole blood is an important sample processing technique required for fundamental biomedical research,medical diagnostics,and therapeutic *** protocols for plasma isolation require multiple centrifugation steps or multiunit microfluidic processing to sequentially remove large red blood cells(RBCs)and white blood cells(WBCs),followed by the removal of small ***,we present an acoustofluidic platform capable of efficiently removing RBCs,WBCs,and platelets from whole blood in a single *** leveraging differences in the acoustic impedances of fluids,our device generates significantly greater forces on suspended particles than conventional microfluidic approaches,enabling the removal of both large blood cells and smaller platelets in a single *** a result,undiluted human whole blood can be processed by our device to remove both blood cells and platelets(>90%)at low voltages(25 Vpp).The ability to successfully remove blood cells and platelets from plasma without altering the properties of the proteins and antibodies present creates numerous potential applications for our platform in biomedical research,as well as plasma-based diagnostics and ***,the microfluidic nature of our device offers advantages such as portability,cost efficiency,and the ability to process small-volume samples.

关键词： remove separation removing

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Two-stage dynamic recrystallization and texture evolution in Al-7Mg alloy during hot torsion

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International Journal of Minerals,Metallurgy and materials 2024年第8期31卷 1900-1911页

作者： Kwang Tae Son Chang Hee Cho Myoung Gyun Kim Ji Woon Lee School of Mechanical Industrialand Manufacturing EngineeringOregon State UniversityCorvallis OR 97331USA Department of Materials Science Engineering Northwestern UniversityEvanston IL 60208USA Research Institute of Industrial Science and Technology(RIST) Pohang 37673Rep.of Korea Division of Advanced Materials Engineering Kongju National UniversityCheonan 31080Rep.of Korea Center for Advanced Materials and Parts of Powders Kongju National UniversityCheonan 31080Rep.of Korea

Hot torsion tests were performed on the Al-7Mg alloy at the temperature ranging from 300 to 500℃ and strain rates between 0.05 and 5 s^(-1) to explore the progressive dynamic recrystallization(DRX)and texture *** DRX behavior of the alloy manifested two distinct stages:Stage 1 at strain of≤2 and Stage 2 at strains of≥*** Stage 1,there was a slight increase in the DRXed grain fraction(X_(DRX))with predominance of discontinuous DRX(DDRX),followed by a modest change in X_(DRX) until the transition to Stage *** 2 was marked by an accelerated rate of DRX,culminating in a substantial final X_(DRX) of~*** backscattered diffraction(EBSD)analysis on a sample in Stage 2 revealed that continuous DRX(CDRX)predominantly occurred within the(121)[001]grains,whereas the(111)[110]grains underwent a geometric DRX(GDRX)evolution without a noticeable sub-grain ***,a modified Avrami’s DRX kinetics model was utilized to predict the microstructural refinement in the Al-7Mg alloy during the DRX *** this kinetics model did not accurately capture the DDRX behavior in Stage 1,it effectively simulated the DRX rate in Stage *** texture index was employed to assess the evolution of the texture isotropy during hot-torsion test,demonstrating significant improvement(>75%)in texture randomness before the commencement of Stage *** initial texture evolution is attributed to the rotation of parent grains and the substructure evolution,rather than to an increase in X_(DRX).

关键词： Al-7Mg alloys hot deformation hot torsion tests dynamic recrystazlliation microstructure texture

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Atomically precise M-N-C electrocatalysts for oxygen reduction:Effects of inter-site distance,metal-metal interaction,coordination environment,and spin states

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Journal of Energy Chemistry 2025年第2期101卷 132-155,I0004页

作者： Junfeng Huang Saira Ajmal Anuj Kumar Jianwen Guo Mohammed Mujahid Alam Abdullah G.Al-Sehemi Ghulam Yasin School of Mechanical Engineering Dongguan University of TechnologyDongguan 523808GuangdongChina Nano-Technology Research Laboratory Department of ChemistryGLA UniversityMathuraUttar Pradesh 281406India Department of Chemistry College of ScienceKing Khalid UniversityAbha 61413Saudi Arabia School of Environmental Science and Engineering Tianjin UniversityTianjin 300350China State Key Laboratory of Chemical Resource Engineering College of Materials Science and EngineeringBeijing University of Chemical TechnologyBeijing 100029China

Inspired by molecular catalysts,researchers developed atomically precise nitrogen-coordinated single or dual metal sites imbedded in graphitized carbon(M-N-C)to fully utilize metallic sites for *** catalysts performed remarkably well in the electrocatalytic oxygen reduction reaction(ORR)due to their distinct coordination and electrical structures,Nonetheless,their maximum efficacy in practical applications has yet to be *** agenda identifies tailoring the coordination environment,spin states,intersite distance,and metal-metal interaction as innovative approaches to regulate the ORR performance of these ***,it is necessary to undertake a precise assessment of these methodologies and the knowledge obtained to be implemented in the design of future M-N-C catalysts for ***,this review aims to analyze recent progress in M-N-C ORR catalysts,emphasizing their innovative engineering with aspects such as alteration in intersite distance,metal-metal interaction,coordination environment,and spin ***,we critically discuss how to logically monitor the atomic structure,local coordination,spin,and electronic states of M-N-C catalysts to modulate their ORR *** have also highlighted the challenges associated with M-N-C catalysts and proposed suggestions for their future design and fabrication.

关键词： Electrocatalysis M-N-C electrocatalysts ORR Activity descriptors Spin states

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Ultrahigh-power electrochemical double-layer capacitors based on structurally integrated 3D carbon tube arrays

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Nano Research 2023年第11期16卷 12849-12854页

作者： Fangming Han Guowen Meng Dou Lin Gan Chen Shiping Zhang Ou Qian Xiaoguang Zhu Bingqing Wei Key Laboratory of Materials Physics and Anhui Key Laboratory of Nanomaterials and NanotechnologyInstitute of Solid State PhysicsHefei Institute of Physical ScienceChinese Academy of SciencesHefei 230031China Department of Materials Science and Engineering University of Science and Technology of ChinaHefei 230026China Department of Mechanical Engineering University of DelawareNewarkDE 19716USA

The rational design of electrodes is the key to achieving ultrahigh-power performance in electrochemical energy storage ***,we have constructed well-organized and integrated three-dimensional(3D)carbon tube(CT)grids(3D-CTGs)using a 3D porous anodic aluminum oxide template-assisted method as electrodes of electrical double-layer capacitors(EDLCs),showing excellent frequency response *** unique design warrants fast ion migration channels,excellent electronic conductivity,and good structural *** study achieved one of the highest carbon-based ultrahigh-power EDLCs with the 3D-CTG electrodes,resulting in ultrahigh power of 437 and 1708 W·cm−3 with aqueous and organic electrolytes,*** constructed with these electrodes would have important application prospects in the ultrahigh-power *** rational design and fabrication of the 3D-CTGs electrodes have demonstrated their capability to build capacitors with ultrahighpower performance and open up new possibilities for applications requiring high-power output.

关键词： ultrahigh-power double-layer capacitor structurally integrated three-dimensional(3D)carbon tube smooth ion migration channels

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Prediction of lattice thermal conductivity with two-stage interpretable machine learning

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Chinese Physics B 2023年第4期32卷 11-18页

作者：胡锦龙左钰婷郝昱州舒国钰王洋冯敏轩李雪洁王晓莹孙军丁向东高志斌朱桂妹李保文 State Key Laboratory for Mechanical Behavior of Materials Xi’an Jiaotong UniversityXi’an 710049China School of Microelectronics Southern University of Science and TechnologyShenzhen 518055China Department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055China Department of Physics Southern University of Science and TechnologyShenzhen 518055China Paul M.Rady Department of Mechanical Engineering and Department of Physics University of ColoradoBoulderColorado 80305-0427USA

Thermoelectric and thermal materials are essential in achieving carbon neutrality. However, the high cost of lattice thermal conductivity calculations and the limited applicability of classical physical models have led to the inefficient development of thermoelectric materials. In this study, we proposed a two-stage machine learning framework with physical interpretability incorporating domain knowledge to calculate high/low thermal conductivity rapidly. Specifically, crystal graph convolutional neural network(CGCNN) is constructed to predict the fundamental physical parameters related to lattice thermal conductivity. Based on the above physical parameters, an interpretable machine learning model–sure independence screening and sparsifying operator(SISSO), is trained to predict the lattice thermal conductivity. We have predicted the lattice thermal conductivity of all available materials in the open quantum materials database(OQMD)(https://***/). The proposed approach guides the next step of searching for materials with ultra-high or ultralow lattice thermal conductivity and promotes the development of new thermal insulation materials and thermoelectric materials.

关键词： low lattice thermal conductivity interpretable machine learning thermoelectric materials physical domain knowledge

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Air-condition process for scalable fabrication of CdS/ZnS 1D/2D heterojunctions toward efficient and stable photocatalytic hydrogen production

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Carbon Energy 2023年第7期5卷 1-14页

作者： Dongdong Zhang Jie Teng Hongli Yang Zhi Fang Kai Song Lin Wang Huilin Hou Xianlu Lu Chris RBowen Weiyou Yang College of Materials Science and Engineering Hunan UniversityChangshaPeople's Republic of China Institute of Micro/Nano Materials and Devices Ningbo University of TechnologyNingboZhejiangPeople's Republic of China Department of Mechanical Engineering University of BathBathUK

We report the scalable fabrication of CdS/ZnS 1D/2D heterojunctions under ambient air conditions(i.e.,room temperature and atmospheric pressure)in which ZnS nanoparticles are anchored on the surface of CdS *** as-formed heterojunctions exhibit a significantly enhanced photocatalytic H_(2) evolution rate of 14.02 mmol h^(-1) g^(-1) when irradiated with visible light,which is~10 and 85 times higher than those of pristine CdS nanosheets and CdS nanoparticles,respectively,and superior to most of the CdS-based photocatalysts reported to ***,they provide robust photocatalytic performance with demonstratable stability over 58 h,indicating their potential for practical *** formation of 1D/2D heterojunctions not only provides improved exposed active sites that respond to illumination but also provides a rapid pathway to generate photogenerated carriers for efficient separation and transfer through the matrix of single-crystalline CdS *** addition,first-principles simulations demonstrate that the existence of rich Zn vacancies increases the energy level of the ZnS valence band maximum to construct type-II and Z-scheme mixed heterojunctions,which plays a critical role in suppressing the recombination of carriers with limited photocorrosion of CdS to enhance photocatalytic behavior.

关键词： air condition CdS heterojunctions photocatalytic hydrogen production ZnS

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Slip-band-driven dynamic recrystallization mediated strain hardening in HfNbTaTiZr refractory high entropy alloy

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材料科学技术（英文版） 2025年第6期209卷 240-250页

作者： Long Xu Yuefei Jia Yueli Ma Yandong Jia Shiwei Wu Chao Chen Hongyu Ding Jieren Guan Xinfeng Kan Rui Wang Gang Wang Marine Equipment and Technology Institute Jiangsu University of Science and TechnologyZhenjiang 212003China Institute of Materials Shanghai UniversityShanghai 200444China Department of Mechanical Engineering National University of SingaporeSingapore 117575Singapore

Refractory high-entropy alloys(RHEAs)exhibit outstanding strength at room temperature,but their high-temperature applications are hindered by severe ***,we report slip-band-driven dy-namic recrystallization to enhance the high-temperature strain hardening of HfNbTaTiZr *** intro-ducing partial lattice defects through hot forging,we increase the nucleation sites for dynamic recrys-tallization during subsequent thermomechanical deformation,thus suppressing the strain-softening *** reveal that the high-temperature deformation is governed by the formation of heterogeneous bimodal grains along slip bands,which effectively constrain dislocation motion and improve strength,while microbands prevent premature *** fracture mode also changes from ductile to mixed to cleavage-dominated with increasing *** results demonstrate a simple and effective method for overcoming high-temperature strain-softening for BCC high entropy alloys.

关键词： Refractory high-entropy alloy High-temperature strain-softening Slip band Recrystallization

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