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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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Coupling metal-organic frameworks and wood-based carbon for water remediation

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Nano Research 2024年第6期17卷 5661-5669页

作者： Akhter Zia Manish Neupane Aidan McGlone Rui He Ruikun Xin Yifeng Liu Qiangu Yan Jinwu Wang Ling Li Zhiyong Cai Pei Dong Yingchao Yang Department of Mechanical Engineering University of MaineOronoME 04469USA Department of Mechanical and Aerospace Engineering University of MissouriColumbiaMO 65211USA Department of Mechanical Engineering George Mason UniversityFairfaxVA 22030USA Department of Civil and Environmental Engineering Rice UniversityHoustonTX 77005USA Department of Materials Science and NanoEngineering Rice UniversityHoustonTX 77005USA Forest Products Laboratory USDAMadisonWI 53726USA School of Forestry Resources University of MaineOronoME 04469USA

Fresh and clean water is highly demanded throughout the *** effectively address the need,nanomaterials enabled nanotechnology has been explored as a means of more efficient,reliable,and environmentally friendly approach towards water treatment *** concern in adopting nanomaterials is how to retrieve them from water body to avoid secondary *** this work,the earth abundant and sustainable wood,e.g.,basswood,was selected and carbonized into porous carbon as host skeleton,and metal-organic frameworks(MOFs),e.g.,MOF-199 with extremely high surface area,were grown throughout all channels in the porous basswood *** the traditional organic pollutant,methyl orange(MO),the combination of MOFs and basswood carbon(MOFs@carbon)demonstrates a remarkable adsorption capacity,which is 243%and 454%higher than basswood carbon and MOF-199,*** an outstanding adsorption performance originates from that the positively charged carbon pulls MO molecules close to carbon surface,leading to a high MO molecule concentration,and then the concentration gradient drives the MO molecules to be stored inside MOFs,functioning like *** findings highlight the potential application of coupled MOFs and biomass carbon in addressing water remediation.

关键词： metal-organic framework(MOF)-199 basswood carbon MOFs@carbon methyl orange

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Effect of Ti/Nb/Ta addition on the γ/γ' coherent microstructure in low-density and high-strength Co-Al-W-Mo-based superalloys

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Journal of materials science & Technology 2024年第19期186卷 174-187页

作者： Jinlin Li Jiaqi Zhang Zhen Li Qing Wang Chuang Dong Fen Xu Lixian Sun Peter K.Liaw School of Materials Science and Engineering Engineering Research Center of High Entropy Alloy Materials(Liaoning Province)Dalian University of TechnologyDalian 116024China School of Aeronautics and Astronautics Shenyang Aerospace UniversityShenyang 110136China School of Mechanical Engineering Dalian University of TechnologyDalian 116024China Guangxi Collaborative Innovation Center of Structure and Property for New Energy Materials Guangxi Key Laboratory of Information MaterialsGuilin University of Electronic TechnologyGuilin 541004China Department of Materials Science and Engineering The University of TennesseeKnoxville37996TNUSA

Coherent precipitation of cuboidal γ'-Co3(Al,W) nanoparticles in face-centered-cubic (FCC)-γ matrix is of great significance for improving high-temperature mechanical properties of Co-based superalloys. The present work developed a series of low-density Co-based superalloys in light of the cluster composition formula of [Al1-(Co,Ni)12]((Al0.5(Ti/Nb/Ta)0.5W0.5)(Mo0.5Cr0.5Co0.5)), where the addition of Ti, Nb, and Ta is mixed with an equimolar ratio. It is found that these designed alloys with different combinations of Ti/Nb/Ta, Ti/Nb, and Ti/Ta possess the coherent microstructure of cuboidal γ' nanoprecipitates in the FCC-γ matrix. The microstructural evolution of coherent γ/γ' during aging at 1173 K shows that these superalloys exhibit higher thermal stability at high temperatures. Even after aging for 1000 h, there do not exist any other precipitated phases on grain boundaries, except the coarse γ' precipitates. Also, the coarsening rate constants of cuboidal γ' nanoprecipitates in these alloys are very low (K = 5.76-6.03 nm3/s), which is mainly ascribed to a moderate lattice misfit (ε = 0.28 %-0.45 %) between γ and γ'. The stable γ/γ' microstructure renders the alloys with prominent mechanical properties, as evidenced by the high yield strength of σYS = 438-445 MPa at 1143 K. A large amount of stacking faults appear after compressive deformation and Lomer-Contrell dislocation locks are also formed due to the reaction of partial dislocations of stacking faults. Moreover, the microhardness (285-320 HV) in each alloy keeps almost constant with the aging time. Besides, these superalloys have a relatively lower density (8.67-8.89 g/cm3), among which the alloy containing Ti0.25Ta0.25 also exhibits a much higher γ' solvus temperature (1361 ± 2 K) than those of the existing Co-Al-W-based superalloys.

关键词： Co-based superalloys Coherent microstructure Lattice misfit Particle coarsening mechanical properties

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Optimizing FeCoNiCrTi high-entropy alloy with hydrogen pumping effect to boost de/hydrogenation performance of magnesium hydride

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Rare Metals 2024年第7期43卷 3273-3285页

作者： Meng-Chen Song Fu-Ying Wu Yi-Qun Jiang Xiu-Zhen Wang Hu Zhao Li-Xin Chen Liu-Ting Zhang School of Energy and Power Instrumental Analysis CenterJiangsu University of Science and TechnologyZhenjiang 212003China Max Planck Institute for Iron Research 40237DuisseldorfGermany School of Mechanical and Aerospace Engineering Nanyang Technological UniversitySingapore 639798Singapore State Key Laboratory of Silicon Materials Department of Materials Science and EngineeringZhejiang UniversityHangzhou 310027China

The exploration of efficient,long-lived and cost-effective transition metal catalysts is highly desirable for the practical hydrogen storage of magnesium hydride(MgH_(2)) in sustainable energy ***,FeCoNiCrTi high-entropy alloy(HEA) nanosheets were prepared via a facile wet chemical ball milling strategy and they were introduced into MgH_(2) to boost the hydrogen storage *** refined HEA exhibited superior catalytic activity on MgH_(2).In contrast to additive-free MgH_(2),the initial desorption temperature of the constructed MgH_(2)-HEA composite was reduced from 330.0 to 198.5℃ and a remarkable 51% reduction in the dehydrogenation activation energy was ***,the MgH_(2)-HEA composite only required one-twentieth time of that consumed by pure MgH_(2) to absorb 5.0 wt% of H_(2) at 225℃.The synergy between the "hydrogen pumping" effect of Mg_2Ni/Mg_2NiH_4 and Mg_2Co/Mg_2CoH_5 couples,as well as the good dispersion of Fe,Cr and Ti on the surface of MgH_(2) contributed to the enhanced de/hydrogenation performance of the MgH_(2)-HEA *** study furnishes important steering for the design and fabrication of multiple transition metal catalysts and may push the commercial application of magnesium-based hydrides one step forward.

关键词： Hydrogen storage Magnesium hydride High-entropy alloys Catalysis

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Intermittent oxidation kinetics and metal/oxide interfacial undulation

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Physical Review B 2024年第8期110卷 085402-085402页

作者： Dongxiang Wu Xianhu Sun Judith C. Yang Guangwen Zhou Department of Mechanical Engineering & Materials Science and Engineering Program Department of Chemical and Petroleum Engineering

The phenomenon of oxygen adsorption induced surface restructuring is widespread across various metal-oxygen systems, yet its impact on initiating bulk oxide formation remains largely unexplored. Through in situ atomic-resolution electron microscopy observations of surface oxidation of Cu(110) and Cu85Au15(110), we unveil intermittent oxide-film growth modulated by oxygen-induced surface restructuring. This modulation is evidenced by repeated pinning of the Cu2O growth front at isolated Cu columns of the c(6×2)-O reconstruction, owing to required long-range diffusion of Cu and O atoms to the Cu2O growth front. We reveal that Cu vacancies, generated at the Cu2O growth front, are injected into the Cu2O/Cu interface, inducing hill and valley undulation of the Cu2O film. In contrast, atomic vacancies produced during the Cu85Au15(110) oxidation preferentially migrate into interfaces between Au-rich and Au-poor regions in the bulk, resulting in a flat and adherent Cu2O film. These findings demonstrate the critical role of oxygen-induced surface restructuring in modulating oxide film growth kinetics and the manipulability of the fate of injected vacancies by alloying, thereby offering insights applicable to a broader range of metal-oxygen systems for fine-tuning oxidation kinetics and enhancing oxide/metal interfacial adhesion.

关键词： Surface & interfacial phenomena Surface reconstruction Surface growth Density functional theory Transmission electron microscopy

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Recycling of Magnesium Alloy Using the Gravity-Driven Multiple-Effect Thermal System (G-METS)

Recycling of Magnesium Alloy Using the Gravity-Driven Multip...

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Magnesium Technology Symposium held at the TMS Annual Meeting and Exhibition, 2024

作者： Mc Arthur Sehar, Daniel Telgerafchi, Armaghan Ehsani Iurkovskyi, Artem Opoku, Emmanuel Powell, Adam Materials Science and Engineering Program Department of Mechanical Engineering Worcester Polytechnic Institute WorcesterMA United States Department of Mechanical Engineering Worcester Polytechnic Institute WorcesterMA United States

ISBN: (纸本)9783031502392

MagnesiumMagnesium metal has been significantly used in commercial applications from automobiles to aluminum alloys to defense weaponry. The surge in structural usage of magnesium over the past years has been due to high strength and excellent stiffness-to-weight ratio. RecyclingRecycling magnesium scrap is a crucial aspect of the sustainability of the economy and environmental welfare. G-METS is an advanced distillationDistillation system used in the conversion of low-grade magnesium scrap into high-purityHigh-purity magnesium metal. This multiple-effect system uses the weight of magnesiumMagnesium as a compressor, to build pressure differences between each effect of the condenser-evaporator, modifying boiling points, and enabling transfer of vaporization enthalpy. This system is exceptionally efficient compared to the energy-intensive conventional distillationDistillation technique. This study compares experiments and models of one- and two-effect distillers. © The Minerals, Metals & materials Society 2024.

关键词： Magnesium alloys

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Excellent energy storage properties in non-stoichiometric Bi_(0.5)Na_(0.5)TiO_(3)-based relaxor ferroelectric ceramics

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Chinese Chemical Letters 2024年第7期35卷 470-472页

作者： Shunshun Jiang Ji Zhang Jing Wang Shan-Tao Zhang School of Materials Science and Engineering Nanjing University of Science&TechnologyNanjing 210094China State Key Laboratory of Mechanics and Control of Mechanical Structures College of Aerospace EngineeringNanjing University of Aeronautics and AstronauticsNanjing 210016China National Laboratory of Solid State Microstructures Department of Materials Science and EngineeringCollege of Engineering and Applied Science&Jiangsu Key Laboratory of Artificial Functional Materials&Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China

The rapid development of high-power and pulsed-power techniques inspires extensive investigates on high-performance ceramic-based ***,the low recoverable energy density(Wrec)hampers their wider ***,the non-stoichiometric Bi_(0.5)Na_(0.5)TiO_(3)-based ceramics were designed and *** proper introduction of oxygen vacancies facilitated activating defect dipole,giving rise to reduced remanent ***,the optimal composition exhibited an exceptional high Wrec of 8.3 J/cm^(3),a high efficiency of 85%,and excellent anti-fatigue and thermal *** work provides an efficient approach to explore ceramic capacitors with high capacitive energy storage performances.

关键词： Non-stoichiometric Bi_(0.5)Na_(0.5)TiO_(3) Ceramic capacitor Energy density Thermal stability

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Influence of Biomimetic Apatite Coating on the Biobehavior of TiO_(2)Scaffolds

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Journal of Bionic engineering 2024年第4期21卷 1975-1986页

作者： Shima Mahtabian Seyed Mehdi Mirhadi Nahid Hassanzadeh Nemati Melika Sharifi Fariborz Tavangarian Department of Biomedical Engineering University of DelawareNewarkDE19716USA Department of Ceramic Engineering Islamic Azad University(Shahreza Branch)ShahrezaIsfahan86145-311Iran Department of Biomedical Engineering Islamic Azad University(Science and Research Branch)TehranIran Mechanical Engineering Program School of ScienceEngineering and TechnologyPennsylvania State UniversityHarrisburgMiddletownPA17057USA Department of Materials Science&Engineering Islamic Azad University(Najaf Abad Branch)Najaf AbadIsfahan***Iran Biomedical Engineering Department Pennsylvania State UniversityState CollegeUniversity ParkPennsylvania16802USA

Immersion of scaffolds in Simulated Body Fluid(10SBF)is a standardized method for evaluating their bioactivity,simulating in vivo conditions where apatite deposits can be formed on the surface of scaffold,facilitating bone integration and ensuring their suitability for bone implant purposes,ultimately contributing to long-term implant *** effect of apatite deposition on bioactivity and cell behavior of TiO_(2)scaffolds was *** were soaked in 10SBF for different durations to form HAP layer on their *** results proved the development of a hydroxyapatite film resembling the mineral composition of bone Extracellular Matrix(ECM)on the TiO_(2)*** XRD test findings showed the presence of hydroxyapatite layer similar to bone at the depth of 10 nm.A decrease in the specific surface area(18.913 m^(2)g^(−1)),the total pore volume(0.045172 cm^(3)g^(−1)(at p/p0=0.990)),and the mean pore diameter(9.5537 nm),were observed by BET analysis which confirmed the formation of the apatite *** was found that titania scaffolds with HAP coating promoted human osteosarcoma bone cell(MG63)cell attachment and *** seems that immersing the scaffolds in 10SBF to form HAP coating before utilizing them for bone tissue engineering applications might be a good strategy to promote bioactivity,cell attachment,and implant fixation.

关键词： Titania Hierarchical meso/macro porous 10SBF Biomimetic apatite Coating

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Promoting polysulfide conversions via cobalt single-atom catalyst for fast and durable lithium-sulfur batteries

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Nano Research 2023年第7期16卷 9335-9343页

作者： Ziwei Wang Yuwen Cheng Shanying Wang Jie Xu Bo Peng Dan Luo Lianbo Ma Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials&School of Materials Science and Engineering Anhui University of TechnologyMaanshan 243002China School of Information and Optoelectronic Science and Engineering South China Normal UniversityGuangzhou 510006China Department of Mechanical and Aerospace Engineering The Hong Kong University of Science and Technology(HKUST)Clear Water BayHong Kong 999077China

Although promising strategies have been developed to resolve the critical drawbacks of lithium-sulfur(Li-S)batteries,the intractable issues including undesirable shuttling of polysulfides and sluggish redox reaction kinetics have still been unresolved ***,a cobalt single-atom(CoSA)catalyst comprising of atomic Co distributed homogeneously within nitrogen(N)-doped porous carbon(Co-NPC)nanosphere is constructed and utilized as a separator coating in Li-S *** Co-NPC exposes abundant active sites participating in sulfur redox reactions,and remarkable catalytic activity boosting the rapid polysulfide *** a result,Li-S batteries with Co-NPC coating layer realize significantly enhanced specific capacity(1295 mAh·g^(-1)at 0.2 C),rate capability(753 mAh·g^(-1)at 3.0 C),and long-life cyclic stability(601 mAh·g^(-1)after 500 cycles at 1.0 C).Increasing the areal sulfur loading to 6.2 mg·cm^(-2),an extremely high areal capacity of 7.92 mAh·cm^(-2)is *** in situ X-ray diffraction,density functional theory calculations,and secondary ion mass spectrometry confirm the high catalytic capability of CoSA towards reversible polysulfide *** study supplies new insights for adopting single-atom catalyst to upgrade the electrochemical performance of Li-S batteries.

关键词： lithium-sulfur batteries polysulfide shuttling sluggish redox kinetics cobalt single-atom catalyst catalytic capability

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Variant selection in laser powder bed fusion of non-spherical Ti-6Al-4V powder

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Journal of materials science & Technology 2023年第16期147卷 56-67页

作者： Mohammadreza Asherloo Ziheng Wu Julian E.C.Sabisch Iman Ghamarian Anthony D.Rollett Amir Mostafaei Department of Mechanical Materials and Aerospace EngineeringIllinois Institute of Technology10 W 32nd StreetChicagoIL 60616United States Materials Engineering Division Lawrence Livermore National Laboratory7000 East AveLivermoreCA 94550United States Samuel Roberts Noble Microscopy Laboratory University of OklahomaNormanOK 73019United States School of Aerospace and Mechanical Engineering University of OklahomaNormanOK 73019United States Department of Materials Science and Engineering Carnegie Mellon UniversityPittsburghPA 15213United States

The presence ofα/αon priorβ/βgrain boundaries directly impacts the final mechanical properties of the titanium ***β/βgrain boundary variant selection of titanium alloys has been assumed to be unlikely owing to the high cooling rates in laser powder bed fusion(L-PBF).However,we hypothesize that powder characteristics such as morphology(non-spherical)and particle size(50–120μm)could affect the initial variant selection in L-PBF processed Ti-6Al-4V alloy by locally altering the cooling *** the high cooling rate found in L-PBF,results showed the presence ofβ/βgrain boundaryαlath growth inside two adjacent priorβ*** backscatter diffraction micrographs confirmed the presence ofβ/βgrain boundary variant selection,and synchrotron X-ray high-speed imaging observation revealed the role of the“shadowing effect”on the locally decreased cooling rate because of keyhole depth reduction and the consequentβ/βgrain boundaryαlath *** self-accommodation mechanism was the main variant selection driving force,and the most abundantα/αboundary variant was type 4(63.26°//[10553¯]).The dominance of Category IIαlath clusters associated with the type 4α/αboundary variant was validated using the phenomenological theory of martensite transformations and analytical calculations,from which the stress needed for theβ→αtransformation was calculated.

关键词： Variant selection Phase formation Additive Manufacturing Hydride-dehydride powder Texture analysis Electron backscattered diffraction

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