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Directly predicting N_(2) electroreduction reaction free energy using interpretable machine learning with non-DFT calculated features

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Journal of Energy Chemistry 2024年第10期97卷 139-148,I0004页

作者： Yaqin Zhang Yuhang Wang Ninggui Ma Jun Fan department of materials Science and Engineering City University of Hong KongHong Kong 999077China Center for Advanced nuclear Safety and Sustainable Development City University of Hong KongHong Kong 9077China department of mechanical Engineering City University of Hong KongHong Kong 999077China

Electrocatalytic nitrogen reduction to ammonia has garnered significant attention with the blooming of single-atom catalysts(SACs),showcasing their potential for sustainable and energy-efficient ammonia ***,cost-effectively designing and screening efficient electrocatalysts remains a *** this study,we have successfully established interpretable machine learning(ML)models to evaluate the catalytic activity of SACs by directly and accurately predicting reaction Gibbs free *** models were trained using non-density functional theory(DFT)calculated features from a dataset comprising 90 graphene-supported *** results underscore the superior prediction accuracy of the gradient boosting regression(GBR)model for bothΔg(N_(2)→NNH)andΔG(NH_(2)→NH_(3)),boasting coefficient of determination(R^(2))score of 0.972 and 0.984,along with root mean square error(RMSE)of 0.051 and 0.085 eV,***,feature importance analysis elucidates that the high accuracy of GBR model stems from its adept capture of characteristics pertinent to the active center and coordination environment,unveilling the significance of elementary descriptors,with the colvalent radius playing a dominant ***,Shapley additive explanations(SHAP)analysis provides global and local interpretation of the working mechanism of the GBR *** analysis identifies that a pyrrole-type coordination(flag=0),d-orbitals with a moderate occupation(N_(d)=5),and a moderate difference in covalent radius(r_(TM-ave)near 140 pm)are conducive to achieving high ***,we extend the prediction of activity to more catalysts without additional DFT calculations,validating the reliability of our feature engineering,model training,and design *** findings not only highlight new opportunity for accelerating catalyst design using non-DFT calculated features,but also shed light on the working mechanism of"black box"ML ***,the model provides valuable g

关键词： Nitrogen reduction Single-atom catalyst Interpretable machine learning Graphene Non-DFT features

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Mo and Ta addition in NbTiZr medium entropy alloy to overcome tensile yield strength-ductility trade-off

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Journal of materials Science & Technology 2022年第14期109卷 176-185页

作者： Muhammad Akmal Hyun Woo Seong Ho Jin Ryu department of materials Science and Engineering KAISTDaejeonYuseong-gu 34141South Korea department of nuclear and Quantum Engineering KAISTDaejeonYuseong-gu 34141South Korea

In this study,single-phase NbTiZr and NbTiZr(MoTa)_(0.1) medium-entropy alloys(MEAs)were investigated for their use in biomedical *** alloys were prepared by arc melting,and were then cold-rolled,annealed,and characterized in terms of phase analysis,mechanical properties,fractography,and wear *** alloys showed a single body-centered cubic phase with superior mechanical,and tribological properties compared to commercially available biomedical *** and Ta-containing MEAs showed higher tensile yield strength(1060±18 MPa)and higher tensile ductility(~20%),thus overcoming the strength-ductility trade-off with no signs of transformation-induced plasticity,twinning,or *** generalized stacking fault energy(GSFE)calculations on the{112}slip system by the first-principles calculations based on density functional theory showed that the addition of less than0.2 molar fraction of Mo and Ta lowers the GSFE *** behavior posits the increase in ductility of the alloy by facilitating slips although strength is also increased by solid solution *** wear resistance of both alloys against hardened steel surfaces was superior to that of commercial biomedical ***,we concluded that NbTiZr(MoTa)_(0.1)MEA with good tensile ductility is a potential candidate for biomedical implants.

关键词： Medium-entropy alloys Wear-resistant Biomedical implants Solid solution hardening Staking fault energy

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Tunable chemical complexity to control atomic diffusion in alloys

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npj Computational materials 2020年第1期6卷 1360-1367页

作者： Yuri Osetsky Alexander V.Barashev Laurent K.Béland Zhongwen Yao Keyvan Ferasat Yanwen Zhang materials Science and Technology Division Oak Ridge National LaboratoryOak RidgeTN 37831USA department of nuclear Engineering and Radiological Sciences University of MichiganAnn ArborMI 48109USA department of mechanical and materials Engineering Queen’s UniversityKingstonON K7L 3N6Canada department of materials Science and Engineering University of TennesseeKnoxvilleTN 37996USA

In this paper we report a new fundamental understanding of chemically-biased diffusion in Ni–Fe random alloys that is tuned/controlled by the intrinsic quantifiable chemical *** of radiation-tolerant alloys has been a long-standing *** we show how intrinsic chemical complexity can be utilized to guide the atomic diffusion and suppress radiation *** influence of chemical complexity is shown by the example of interstitial atom(IA)diffusion that is the most important defect in radiation *** useμs-scale molecular dynamics to reveal sluggish diffusion and percolation of IAs in concentrated Ni–Fe *** develop a mean field diffusion model to take into account the effect of migrating defect energy properties on diffusion percolation,which is verified by a new kinetic Monte Carlo approach addressing detailed *** demonstrate that the local variations in the ground state energy of IA configurations in alloys,reflecting the chemical difference between alloying components,drives the percolation effects for atomic ***,chemically-biased and sluggish diffusion are phenomena that are directly related to the chemical complexity intrinsically to multicomponent alloys.

关键词： alloys alloying diffusion

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Dynamics of perinuclear actin ring regulating nuclear morphology

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Applied Mathematics and Mechanics(English Edition) 2024年第8期45卷 1415-1428页

作者： Haoxiang YANG Houbo SUN Jinghao SHEN Hao WU Hongyuan JIANG CAS Key Laboratory of mechanical Behavior and Design of materials Department of Modern MechanicsUniversity of Science and Technology of ChinaHefei 230026China

Cells are capable of sensing and responding to the extracellular mechanical microenvironment via the actin *** vivo,tissues are frequently subject to mechanical forces,such as the rapid and significant shear flow encountered by vascular endothelial ***,the investigations about the transient response of intracellular actin networks under these intense external mechanical forces,their intrinsic mechanisms,and potential implications are very ***,we observe that when cells are subject to the shear flow,an actin ring structure could be rapidly assembled at the periphery of the *** gain insights into the mechanism underlying this perinuclear actin ring assembly,we develop a computational model of actin *** demonstrate that this perinuclear actin ring assembly is triggered by the depolymerization of cortical actin,Arp2/3-dependent actin filament polymerization,and myosin-mediated actin network ***,we discover that the compressive stress generated by the perinuclear actin ring could lead to a reduction in the nuclear spreading area,an increase in the nuclear height,and a decrease in the nuclear *** present model thus explains the mechanism of the perinuclear actin ring assembly under external mechanical forces and suggests that the spontaneous contraction of this actin structure can significantly impact nuclear morphology.

关键词： mechanical force actin dynamics perinuclear actin ring compressive stress nucleus

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Insight from in situ microscopy into which precipitate morphology can enable high strength in magnesium alloys

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Journal of materials Science & Technology 2018年第7期34卷 1061-1066页

作者： Bo-Yu Liu Nan Yang Jian Wang Matthew Barnett Yun-Chang Xin Di Wu Ren-Long Xin Bin Li R. Lakshmi Narayan Jian-Feng Nie Ju Li Evan Ma Zhi-Wei Shan Center for Advancing materials Performance from the Nanoscale (CAMP-Nano) & Hysitron Applied Research Center in China (HARCC) State Key Laboratory for Mechanical Behavior of Materials Xi' an Jiaotong University Xi' an 710049. People's Republic of China mechanical and materials Engineering University of Nebraska-Lincoln Lincoln NE 68588 USA Institute for Frontier materials Deakin University Geelong Victoria 3216 Australia College of materials Science and Engineering Chongqing University Chongqing 400045 People's Republic of China Institute of Metal Research Chinese Academy of Sciences Shenyang 110016 People's Republic of China department of Chemical and materials Engineering University of Nevada Reno USA department of materials Science and Engineering Carnegie Mellon University Pittsburgh PA 15213 USA department of materials Science and Engineering Monash University Melbourne Victoria 3800 Australia department of nuclear Science and Engineering and department of materials Science and Engineering Massachusetts Institute of Technology 77 Massachusetts Avenue Cambridge MA 02139 USA department of materials Science and Engineering Johns Hopkins University Baltimore MD 21218 USA

Magnesium alloys, while boasting light weight, suffer from a major drawback in their relatively low strength. Identifying the microstructural features that are most effective in strengthening is therefore a pressing challenge. Deformation twinning often mediates plastic yielding in magnesium alloys. Unfortunately, due to the complexity involved in the twinning mechanism and twin-precipitate interactions, the optimal precipitate morphology that can best impede twinning has yet to be singled out. Based on the understanding of twinning mechanism in magnesium alloys, here we propose that the lamellar precipitates or the network of plate-shaped precipitates are most effective in suppressing deformation twinning. This has been verified through quantitative in situ tests inside a transmission electron microscope on a series of magnesium alloys containing precipitates with different morphology. The insight gained is expected to have general implications for strengthening strategies and alloy design. 2018 Published by Elsevier Ltd on behalf of The editorial office of Journal of materials Science ＆ Technology.

关键词： Precipitate selection criterionIn-situ TEM Mg alloy mechanical property Deformation twinning

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Pitting corrosion behavior and corrosion protection performance of cold sprayed double layered noble barrier coating on magnesium-based alloy in chloride containing solutions

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Journal of Magnesium and Alloys 2023年第9期11卷 3099-3119页

作者： M.Daroonparvar A.Helmer A.M.Ralls M.U.Farooq Khan A.K.Kasar R.K.Gupta M.Misra S.Shao P.L.Menezes N.Shamsaei National Center for Additive Manufacturing Excellence Auburn UniversityAuburnAL 36849USA department of mechanical Engineering Auburn UniversityAuburnAL 36849USA department of materials Science and Engineering College of EngineeringNorth Carolina State University911 Partners WayRaleighNC 27695USA department of mechanical Engineering University of Nevada RenoRenoNV 89501USA department of nuclear Engineering and Radiological Sciences University of MichiganAnn ArborMI 48105 USA department of Chemical and materials Engineering University of Nevada RenoNV 89501USA

Nitrogen processed, cold sprayed commercially pure(CP)-Al coatings on Mg-based alloys mostly lack acceptable hardness, wear resistance and most importantly are highly susceptible to localized corrosion in chloride containing solutions. In this research, commercially pure α-Ti top coating having good pitting potential(~1293 mV_(SCE)), high microhardness(HV_(0.025): 263.03) and low wear rate was applied on a CP-Al coated Mg-based alloy using high pressure cold spray technology. Potentiodynamic polarization(PDP) curves indicated that the probability of transition from metastable pits to the stable pits for cold spayed(CS) Al coating is considerably higher compared to that with the CS Ti top coating(for Ti/Al/Mg system). In addition, CS Ti top coating was in the passivation region in most pH ranges even after 48 h immersion in 3.5 wt% NaCl solution. The stored energy in the CS Ti top coating(as a passive metal) was presumed to be responsible for the easy passivation. Immersion tests indicated no obvious pits formation on the intact CS Ti top coating surface and revealed effective corrosion protection performance of the CS double layered noble barrier coatings on Mg alloys in 3.5 wt% NaCl solution even after 264 h.

关键词： Ti coating Mg alloys Localized corrosion Passivity Dislocation density Crystallite size

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Friction surfacing of AISI 316 over mild steel: A characteriation study

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Defence Technology（防务技术） 2018年第4期14卷 306-312页

作者： R.George Sahaya Nixon B.S.Mohanty R.Sathish department of mechanical Sathyabama University department of mechanical Engineering St.Joseph's College of Engineering department of mechanical Engineering SRM Easwari

An attempt has been made with overlaying of stain-less steel on mild steel by the technique of friction surfacing. This investigation elaborates the excellence acquired by different combination of the process parameters used in friction surfacing specifically traverse speed of the cross slide, speed of rotation of the spindle and the uniaxial compressive load. Excellent overlaying has been obtained amongst the chosen materials. To which, the coating can be done with various set of process parameters. It has been observed that the bond strength of the coating was found to be at a maximum of 502 MPa by ram tensile *** upon this results the surface methodology was characterized with scanning electron *** authenticating the results, the coated specimen was subjected to salt spray test. The bonding microstructure was characterized using optical microscopy and X-ray diffraction. Corrosion resistance of surfaced coatings was found to be more inferior to that of mechtrode material and greater with the substrate.

关键词： Friction surfacing Rotational speed Traverse speed Axial load Salt spray test Microstructure XRD analysis Ram tensile test

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Dynamic damping property of magnetorheological elastomer

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Journal of Central South University 2008年第S1期15卷 261-265页

作者：李剑锋龚兴龙 CAS Key Laboratory of mechanical Behavior and Design of materials Department of Modern MechanicsUniversity of Science and Technology of China

Magnetorheological elastomer(MRE) is a new kind of smart materials,its dynamic mechanic performances can be controlled by an applied magnetic *** is usually used as a stiffness-changeable spring in the semi-active vibration *** order to get perfect vibration control effect,low dynamic damping of MRE is *** the dynamic damping of MRE was not studied deeply in the *** dynamic damping of MRE was studied and *** influences of different test conditions including test strain amplitude,test frequency and test magnetic field were deeply *** sample and pure silicone rubber sample were prepared and tested under different *** test results show that the main source of dynamic damping is the friction between iron particles and rubber *** the friction is mainly influenced by the strain amplitude and test magnetic field.

关键词： magnetorheological elastomer dynamic damping friction

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Using Small Punch test to Investigate the mechanical Properties of X42 Exposed to Gaseous Hydrogen:Effect of Pressure,Pre-charge Time,Punch Velocity and Oxygen Content

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Acta Metallurgica Sinica(English Letters) 2024年第11期37卷 1961-1983页

作者： Hu-Yue Wang Hong-Liang Ming Dong-Ceng Hou Jian-Qiu Wang Wei Ke En-Hou Han School of materials Science and Engineering Northeastern UniversityShenyang110819China CAS Key Laboratory of nuclear materials and Safety Assessment Institute of Metal ResearchChinese Academy of SciencesShenyang110016China Analysis and test Center Institute of Metal ResearchChinese Academy of SciencesShenyang110016China Institute of Corrosion Science and Technology Guangzhou510530China

This study investigated the effect of pressure,pre-charge time,punch velocity and oxygen content on the mechanical properties of X42 pipeline steel in gaseous hydrogen environment by using small punch *** exposed to nitrogen,the fracture mode of X42 pipeline steel undergoes ductile fracture,but in the presence of hydrogen,it shifts to brittle ***,an increase in hydrogen pressure or a decrease in punch velocity is found to enhance the hydrogen embrittlement susceptibility of X42 pipeline steel,as evidenced by the decrease of maximal load,displacement at failure onset and small punch *** the effect of pre-charge time on the hydrogen embrittlement susceptibility of X42 pipeline steel is not very ***,the presence of oxygen has been found to effectively inhibit hydrogen *** the oxygen content in hydrogen increases,the hydrogen embrittlement susceptibility of X42 pipeline steel decreases.

关键词： X42 pipeline steel Hydrogen embrittlement mechanical properties Scanning electron microscopy(SEM) Small punch test

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Abnormal mechanochemical effect in ultraprecision machining of an additively manufactured precipitation-strengthened high-entropy alloy

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Journal of materials Science & Technology 2024年第3期170卷 221-237页

作者： Long Xu Yuchao Bai Yunfa Guo Chang Ren Xiaohua Tan Yandong Jia Gang Wang Hao Wang Institute of materials Shanghai UniversityShanghai 200444China Zhejiang Institute of Advanced materials Shanghai UniversityJiashan 314100China department of mechanical Engineering National University of SingaporeSingapore 117575Singapore

Recently,researchers have explored the use of precipitation strengthening and finer microstructures with high-density dislocations in additive manufacturing to produce high-entropy alloys(HEAs)with adjustable ***,the inherent surface roughness and lack of machinability research in AMed HEAs limit their engineering *** this study,we systematically investigated the microstructural characteristics,mechanical properties,and machinability of Fe_(29.3)Co_(28.7)Ni_(28.6)Al_(6.8)Ti_(6.6)(at.%)HEAs with three different structures:single FCC phase cellular(SPC),dual precipitation-strengthened(DPS),and single precipitation-strengthened(SPS).These structures were fabricated by selective laser melting and isothermally annealing at 780 and 940℃.Compared to SPC HEA,DPS HEA exhibits a significant increase in yield strength and ultimate tensile strength but with a dramatic sacrifice in *** HEA exhibits similar mechanical properties to SPC HEA due to the pronounced coarsening of L21 *** ultraprecision machining micro-cutting test showed that SPC HEA had a significant mechanochem-ical effect,as evidenced by a sharp drop in cutting force for inked workpieces,but not DPS *** abnormal finding was that the negligible reflection of cutting force for SPS HEAs suggested a negative mechanochemical effect,even though SPS HEA had equally excellent plasticity like SPC *** was found that nanocrystallization-induced strength enhancement and ductility reduction of SPS HEA lead to chips’deformation dominated by shear avalanche rather than chip folding of SPC HEA,which involves the reduction of surface energy and friction of chips’***,these results and our research findings may guide the machining of AMed precipitation-strengthened HEAs and accelerate their engineering ap-plication.

关键词： High-entropy alloy Selective laser melting Precipitation strengthening Machinability Mechanochemical effect

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