Single carbon products(C1 compounds) are simple but important chemicals in the road towards energy transition.Catalytic conversion of CO_(2) with H_(2)(desirably renewable) can be performed over reducible oxides suppo...Single carbon products(C1 compounds) are simple but important chemicals in the road towards energy transition.Catalytic conversion of CO_(2) with H_(2)(desirably renewable) can be performed over reducible oxides supporting transition metals to obtain products such as CH_(4),CO and MeOH.Oxygen vacancies(O-vacancies),which are inherent defects of reducible metal oxides,play an enormous role in driving the catalytic performance(activity,selectivity,stability) for the desired reactions.Yet,the assessment of O-defects at realistic conditions is often complex.Only few techniques can provide direct evidence for their existence and influence in CO_(2) activation.Among them,electron paramagnetic spectroscopy(EPR),Raman spectroscopy,scanning probe microscopies(SPM) and environmental transmission electron microscopy(ETEM) are nowadays the most informative.In most cases,however,the measurements require reaction conditions far away from CO_(2) valorization applications.Although great efforts have been fruitful in explaining and demonstrating the huge importance of O-vacancies in CO_(2) catalysis,still ambiguous or erroneous interpretations about structure-function correlations involving O-vacancies are found in literature,especially,when information is not properly gathered,e.g.,by O 1s ex-situ X-ray photon spectroscopy(XPS).Moreover,despite the recognized importance of O-vacancies for CO_(2) valorization,critical literature compilations about their effects in thermal processes are scarce.Herein,we attempt to contribute in closing this gap by integrally encompassing representative investigations on the thermo-catalytic production of CH_(4),CO and MeOH.Particularly,we emphasize on the proper selection of assessment tools(direct/indirect) to unambiguously establish structure-function relationships to design optimized O-defective catalysts for the targeted compounds.展开更多
Among various advanced oxidation processes(AOPs),heterogeneous catalytic ozonation has garnered extensive attention in wastewater treatment owing to its broad pH range applicability and the elimination of the need for...Among various advanced oxidation processes(AOPs),heterogeneous catalytic ozonation has garnered extensive attention in wastewater treatment owing to its broad pH range applicability and the elimination of the need for additional energy input.Enhancing catalyst activity by introducing oxygen vacancies has been used extensively in heterogeneous catalytic ozonation.This paper reviews prevalent methods for the construction and characterization of oxygen vacancies.Based on a thorough examination of existing research,the role of oxygen vacancies is categorized according to their primary mechanisms of action in heterogeneous catalytic ozonation.For example,modulation of the catalyst electronic structure to enhance electron transfer;participation in the reaction as an active site to generate radicals and non-radicals;and exposure of more metal sites to enhance the reaction.Lastly,the paper delineates the limitations and future research directions concerning the role of oxygen vacancies in catalytic ozonation.This review addresses the gap in existing literature concerning the role of oxygen vacancies in catalytic ozone systems,establishes a comprehensive theoretical framework to aid in the design of efficient ozone catalysts,and delves into the functionality of oxygen vacancies in heterogeneous catalytic ozone reactions.展开更多
Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled t...Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled thermomechanical fields remains insufficiently understood.In this study,transmission and scanning electron microscopy were employed to observe dislocation structures and grain boundary heterogeneities in processed aluminum alloys,suggesting stress concentrations and microstructural inhomogeneities associated with vacancy accumulation.To complement these observations,first-principles calculations and molecular dynamics simulations were conducted for seven single-vacancy configurations in face-centered cubic aluminum.The stress response,total energy,density of states(DOS),and differential charge density were examined under varying compressive strain(ε=0–0.1)and temperature(0–600 K).The results indicate that face-centered vacancies tend to reduce mechanical strength and perturb electronic states near the Fermi level,whereas corner and edge vacancies appear to have weaker effects.Elevated temperatures may partially restore electronic uniformity through thermal excitation.Overall,these findings suggest that vacancy position exerts a critical but position-dependent influence on coupled structure-property relationships,offering theoretical insights and preliminary experimental support for defect-engineered aluminum alloy design.展开更多
Manual inspection of onba earing casting defects is not realistic and unreliable,particularly in the case of some micro-level anomalies which lead to major defects on a large scale.To address these challenges,we propo...Manual inspection of onba earing casting defects is not realistic and unreliable,particularly in the case of some micro-level anomalies which lead to major defects on a large scale.To address these challenges,we propose BearFusionNet,an attention-based deep learning architecture with multi-stream,which merges both DenseNet201 and MobileNetV2 for feature extraction with a classification head inspired by VGG19.This hybrid design,figuratively beaming from one layer to another,extracts the enormity of representations on different scales,backed by a prepreprocessing pipeline that brings defect saliency to the fore through contrast adjustment,denoising,and edge detection.The use of multi-head self-attention enhances feature fusion,enabling the model to capture both large and small spatial features.BearFusionNet achieves an accuracy of 99.66%and Cohen’s kappa score of 0.9929 in Kaggle’s Real-life Industrial Casting Defects dataset.Both McNemar’s and Wilcoxon signed-rank statistical tests,as well as fivefold cross-validation,are employed to assess the robustness of our proposed model.To interpret the model,we adopt Grad-Cam visualizations,which are the state of the art standard.Furthermore,we deploy BearFusionNet as a webbased system for near real-time inference(5-6 s per prediction),which enables the quickest yet accurate detection with visual explanations.Overall,BearFusionNet is an interpretable,accurate,and deployable solution that can automatically detect casting defects,leading to significant advances in the innovative industrial environment.展开更多
The original online version of this article was revised:The layout update for Article 758 has impacted the page range in the published issue,but did not affect the scholarly content.To ensure consistency with the orig...The original online version of this article was revised:The layout update for Article 758 has impacted the page range in the published issue,but did not affect the scholarly content.To ensure consistency with the originally assigned pages(2595-2614),we will need to publish an erratum to correct the article and restore the original page range.The original article has been corrected.展开更多
NaCu_(0.2)Fe_(0.3)Mn_(0.5)O_(2) (NCFM) cathode material was synthesized using a simple solid-state reaction, and the effect of calcination temperature on its interlayer spacing and oxygen vacancies concentration was i...NaCu_(0.2)Fe_(0.3)Mn_(0.5)O_(2) (NCFM) cathode material was synthesized using a simple solid-state reaction, and the effect of calcination temperature on its interlayer spacing and oxygen vacancies concentration was investigated. Through electrochemical testing and material characterizations, higher calcination temperatures increase the electrostatic repulsion between oxygen atoms in adjacent layers, resulting in an expansion of Na layer spacing. This structural change enhances the diffusion kinetics of Na^(+), thereby significantly improving the rate performance of NCFM. Furthermore, elevated calcination temperatures facilitate the reduction of oxygen vacancies, leading to improved crystallinity. This enhancement in crystallinity mitigates structural strain during phase transitions, contributing to improved cyclic stability. Consequently, the optimized NCFM shows an initial discharge specific capacity of 143.3 mA·h/g at 0.1C, with a capacity retention rate of 79.28% after 100 cycles at 1C.展开更多
With the rapid development of transportation infrastructure,ensuring road safety through timely and accurate highway inspection has become increasingly critical.Traditional manual inspection methods are not only time-...With the rapid development of transportation infrastructure,ensuring road safety through timely and accurate highway inspection has become increasingly critical.Traditional manual inspection methods are not only time-consuming and labor-intensive,but they also struggle to provide consistent,high-precision detection and realtime monitoring of pavement surface defects.To overcome these limitations,we propose an Automatic Recognition of PavementDefect(ARPD)algorithm,which leverages unmanned aerial vehicle(UAV)-based aerial imagery to automate the inspection process.The ARPD framework incorporates a backbone network based on the Selective State Space Model(S3M),which is designed to capture long-range temporal dependencies.This enables effective modeling of dynamic correlations among redundant and often repetitive structures commonly found in road imagery.Furthermore,a neck structure based on Semantics and Detail Infusion(SDI)is introduced to guide cross-scale feature fusion.The SDI module enhances the integration of low-level spatial details with high-level semantic cues,thereby improving feature expressiveness and defect localization accuracy.Experimental evaluations demonstrate that theARPDalgorithm achieves a mean average precision(mAP)of 86.1%on a custom-labeled pavement defect dataset,outperforming the state-of-the-art YOLOv11 segmentation model.The algorithm also maintains strong generalization ability on public datasets.These results confirm that ARPD is well-suited for diverse real-world applications in intelligent,large-scale highway defect monitoring and maintenance planning.展开更多
Soil desiccation cracking is a prevalent natural phenomenon that poses significant geotechnical and geoenvironmental challenges.Cracks typically initiate at surface defects such as air bubbles,large aggregates,tiny pi...Soil desiccation cracking is a prevalent natural phenomenon that poses significant geotechnical and geoenvironmental challenges.Cracks typically initiate at surface defects such as air bubbles,large aggregates,tiny pits,or uneven surfaces,where localized stress concentrations are readily induced.This study conducted a series of laboratory desiccation tests on slurry samples to investigate the initiation and propagation of desiccation cracks in the presence of varying types and quantities of surface defects.Digital image correlation(DIC)technology was employed to monitor the strain and displacement fields on the soil surface during the desiccation process.The results reveal that strain and displacement data derived from DIC can precisely predict the initiation sites and propagation directions of desiccation cracks.In samples with internal defects,cracks predominantly propagate through the defect,whereas external defects tend to initiate cracks along their edges.In samples with multiple defects,Y-shaped crack patterns generally form initially,followed by T-shaped and straight cracks,driven by the evolving stress field.The dynamic interplay between crack formation and tensile stress redistribution governs the initiation and propagation of desiccation cracks.展开更多
The current technical standards primarily relied on experience to judge the interfacial bonding properties between the self-compacting concrete filling layer and the steam-cured concrete precast slab in CRTS Ⅲ slab b...The current technical standards primarily relied on experience to judge the interfacial bonding properties between the self-compacting concrete filling layer and the steam-cured concrete precast slab in CRTS Ⅲ slab ballastless track structure.This study sought to enhance technical standards for evaluating interfacial bonding properties by suggesting the use of the splitting tensile strength to evaluate the impact of bubble defects.Specimens were fabricated through on-site experiment.The percent of each area of 6 cm^(2)or more bubble defect was 0 in most of specimens.When the cumulative area of all bub-ble defects reached 12%,the splitting tensile strength value was 0.67 MPa,which exceeded the minimum required value of 0.5 MPa for ensuring bonding interface adhesion.Furthermore,when the cumulative area of all bubble defects reached 8%,the splitting tensile strength value was 0.85 MPa,which exceeded the minimum required value of 0.8 MPa,thereby over-coming the negative impact of each area of 10 cm^(2) or more bubble defect.Additionally,keeping the cumulative area of each area of 6 cm^(2) or more bubble defect below 6%ensured adequate bonding strength and reduced the occurrence of specimens with lower splitting tensile strength values.展开更多
We present a semi-analytic method to study the electronic conductance of a lengthy armchair honeycomb nanoribbon in the presence of vacancies, defects, or impurities located at a small part of it. For this purpose, we...We present a semi-analytic method to study the electronic conductance of a lengthy armchair honeycomb nanoribbon in the presence of vacancies, defects, or impurities located at a small part of it. For this purpose, we employ the Green's function technique within the nearest neighbor tight-binding approach. We first convert the Hamiltonian of an ideal semiinfinite nanoribbon to the Hamiltonian of some independent polyacetylene-like chains. Then, we derive an exact formula for the self-energy of the perturbed part due to the existence of ideal parts. The method gives a fully analytical formalism for some cases such as an infinite ideal nanoribbon and the one including linear symmetric defects. We calculate the transmission coefficient for some different configurations of a nanoribbon with special width including a vacancy, edge geometrical defects, and two electrical impurities.展开更多
Developing transition metal oxides(TMOs)with high energy,power,and long cycle lifetime for elec-tric energy storage devices remains a critical challenge to date.Herein,we demonstrate a facile method that enables in-si...Developing transition metal oxides(TMOs)with high energy,power,and long cycle lifetime for elec-tric energy storage devices remains a critical challenge to date.Herein,we demonstrate a facile method that enables in-situ transformation of nickel cobalt oxide nanowire arrays(NiCoO NWA)into hierarchical nanowire-nanosheet arrays(ac-NiCoO NWSA)for enhanced energy storage properties.More specifically,the method leads to formation of atomically thin nanosheets(only 2.0 nm)and creates abundant an-tisite defects and oxygen vacancies.Owing to these merits,the as-prepared ac-NiCoO NWSA electrode exhibits over five-fold higher specific capacity,superior rate capability(up to 100 A/g),and excellent cy-cling stability of 10,000 cycles at 50 A/g in alkaline electrolyte compared to pristine NiCoO NWA.Density functional theory(DFT)simulations elucidate the electrochemical activity enhancement mechanism of the TMOs.Moreover,our method triggers similar structural reconstruction phenomenon on other TMOs including ZnCo-,CoMn-and ZnNiCo-oxides,proving the universality of the method.Our findings provide a general method towards simultaneously manipulating the micro-morphologies and defects of TMOs for advanced energy storage devices.展开更多
Herein,we established a Zn_(3)(OH)_(2)(V_(2)O_(7))(H_(2)O)_(2)/V-Zn(O,S)Z-scheme heterojunction labeled ZnVO/V-Zn(O,S)with a heterovalent V^(4+)/V^(5+)states and oxygen vacancies in both phases via a one-step in-situ ...Herein,we established a Zn_(3)(OH)_(2)(V_(2)O_(7))(H_(2)O)_(2)/V-Zn(O,S)Z-scheme heterojunction labeled ZnVO/V-Zn(O,S)with a heterovalent V^(4+)/V^(5+)states and oxygen vacancies in both phases via a one-step in-situ hydrolysis method.The NaBH_(4) regulated the ZnVO/V-Zn(O,S)-3 with rich Vo and suitable n(V^(4+))/n(V^(5+))ratio achieved an excellent photocatalytic nitrogen fixation activity of 301.7μmol/(g×h)and apparent quantum efficiency of 1.148%at 420 nm without any sacrificial agent,which is 11 times than that of V-Zn(O,S).The Vo acts as the active site to trap and activate N_(2) molecules and to trap and activate H_(2)O to produce the H for N_(2) molecules photocatalytic reduction.The rich Vo defects can also reduce the competitive adsorption of H_(2)O and N_(2) molecules on the surface active site of the catalyst.The heterovalent vanadium states act as the photogenerated electrons,quickly hopping between V^(4+)and V^(5+)to transfer for the photocatalytic N_(2) reduction reaction.Additionally,the Z-scheme heterojunction effectively minimizes photogenerated carrier recombination.These synergistic effects collectively boost the photocatalytic nitrogen fixation activity.This study provides a practical method for designing Z-scheme heterojunctions for efficient photocatalytic N_(2) fixation under mild conditions.展开更多
The dynamic study of radiation-induced defects with annealing is critical for the material design for nextgeneration nuclear energy systems.The native vacancy could affect the development of defects,which lacks study....The dynamic study of radiation-induced defects with annealing is critical for the material design for nextgeneration nuclear energy systems.The native vacancy could affect the development of defects,which lacks study.In the present work,the as-hot pressed ZrC_(1-x)(x=0,0.15,0.3)ceramics which comprised crystallites of a few microns in size with different amounts of carbon vacancies were irradiated by 540 ke V He^(2+)ions at room temperature with a fluence of 1×10^(17)/cm^(2).The radiation-induced lattice expansion was found to be a common phenomenon in a sequence of ZrC_(0.85)≥ZrC_(1.0)>ZrC_(0.7).Both X-ray and electron diffractions confirmed maintenance of structural integrity without amorphization after irradiation.Inside the irradiated region,only“black-dot”type defects,i.e.,clusters of point defects were observed while no helium-induced cavities,cracks,or extended dislocations were detected.The as-irradiated ZrC_(1-x)were then annealed at different high temperatures.Upon annealing at 800℃,very tiny helium-induced cavities were found to be generated and the crystal lattice recovered to a great extent,especially for the sub-stoichiometric samples.While annealed at 1500℃,all the samples almost fully recovered the crystal lattices close to those of as-hot pressed ones.Meanwhile,large cavities and extended dislocations were generated.With increasing amount of native carbon vacancies,the size of cavities increased while the length and density of extended dislocations decreased.Inverse changes of lattice parameters during irradiation and annealing processes have been interpreted by the kinetics of defects.Finally,the correlation between native vacancies and damage behavior is discussed.展开更多
Nitrogen-doped carbon materials with vacancies/defects have been developed as highly efficient ORR electrocatalysts but with poor activity for OER,which limits their application in rechargeable metal-air batteries.Fil...Nitrogen-doped carbon materials with vacancies/defects have been developed as highly efficient ORR electrocatalysts but with poor activity for OER,which limits their application in rechargeable metal-air batteries.Filling the vacancies/defects with heteroatoms is expected to be an effective strategy to obtain surprising catalytic activities and improve their stability especially under the strongly oxidizing conditions during the OER process.Herein,we successfully transformed the defect-rich 3 D carbon nanosheets(DCN)into a bifunctional ORR/OER electrocatalyst(DCN-M)by utilizing the in-situ generated vacancies to capture metal cations via a modified salt-sealed strategy.By varying the metal(Fe,Ni)content,the captured metal cations in DCN-M existed in different chemical states,i.e.,metal atoms were stabilized by CàN bonds at low metal contents,while at high metal contents,bimetal particles were covered by graphene layers,taking responsibility for catalyzing the ORR and OER,respectively.In addition,the in-situ formed graphene layers with an interconnected structure facilitate the electron transport during the reactions.The Janus-feature of DCN-M in structures ensures superior bifunctional activity and good stability towards ORR/OER for the rechargeable Zn-air battery.This work provides an effective strategy to design multifunctional electrocatalysts by heteroatom filling into vacancies of carbon materials.展开更多
Thickness effects of thin La0.7Sr0.3MnO3 （LSMO） films on （LaAlOa）0.3（Sr2AlTaO6）0.7 substrates were examined by a slow positron beam technique. Doppler-broadening line shape parameter S was measured as a function...Thickness effects of thin La0.7Sr0.3MnO3 （LSMO） films on （LaAlOa）0.3（Sr2AlTaO6）0.7 substrates were examined by a slow positron beam technique. Doppler-broadening line shape parameter S was measured as a function of thickness and differnt annealing conditions. Results reveal there could be more than one mechanism to induce vacancy-like defects. It was found that strain-induced defects mainly influence the S value of the in situ oxygenambience annealing LSMO thin films and the strain could vanish still faster along with the increase of thickness, and the oxygen-deficient induced defects mainly affect the S value of post-annealing LSMO films.展开更多
Based on inspection data,the authors analyze and summarize the main types and distribution characteristics of tunnel structural defects.These defects are classified into three types:surface defects,internal defects,an...Based on inspection data,the authors analyze and summarize the main types and distribution characteristics of tunnel structural defects.These defects are classified into three types:surface defects,internal defects,and defects behind the structure.To address the need for rapid detection of different defect types,the current state of rapid detection technologies and equipment,both domestically and internationally,is systematically reviewed.The research reveals that surface defect detection technologies and equipment have developed rapidly in recent years.Notably,the integration of machine vision and laser scanning technologies have significantly improved detection efficiency and accuracy,achieving crack detection precision of up to 0.1 mm.However,the non-contact rapid detection of internal and behind-the-structure defects remains constrained by hardware limitations,with traditional detection remaining dominant.Nevertheless,phased array radar,ultrasonic,and acoustic vibration detection technologies have become research hotspots in recent years,offering promising directions for detecting these challenging defect types.Additionally,the application of multisensor fusion technology in rapid detection equipment has further enhanced detection capabilities.Devices such as cameras,3D laser scanners,infrared thermal imagers,and radar demonstrate significant advantages in rapid detection.Future research in tunnel inspection should prioritize breakthroughs in rapid detection technologies for internal and behind-the-structure defects.Efforts should also focus on developing multifunctional integrated detection vehicles that can simultaneously inspect both surface and internal structures.Furthermore,progress in fully automated,intelligent systems with precise defect identification and real-time reporting will be essential to significantly improve the efficiency and accuracy of tunnel inspection.展开更多
The electronic properties of sphalerite(110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory,and the effects of vacancy defect on the copper activation of sphalerite were inves...The electronic properties of sphalerite(110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory,and the effects of vacancy defect on the copper activation of sphalerite were investigated.The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite,which is from the contribution of S 3p orbital at the first layer of the surface.The presence of S-vacancy results in surface state appearing near the Fermi level and the bottom of conductor band,which are composed of S 3p and Zn 4s orbital,respectively.The surface structure of Zn-vacancy sphalerite is more stable than S-vacancy surface due to the occupation of Zn-vacancy by Cu atoms;hence,the substitution reaction of Cu for Zn vacancy is easier than the substitution of Cu for Zn atoms with S-vacancy surface.展开更多
Selective catalytic reduction of NO_(x) with CO(CO-SCR)is a process that purifies both NO and CO pollutants through a catalytic reaction.Specifically,the cleavage of NO on the catalyst surface is crucial for promoting...Selective catalytic reduction of NO_(x) with CO(CO-SCR)is a process that purifies both NO and CO pollutants through a catalytic reaction.Specifically,the cleavage of NO on the catalyst surface is crucial for promoting the reaction.During the reaction,the presence of oxygen vacancies can extract oxygen from NO,thereby facilitating the cleavage of NO on the catalyst surface.Thus,the formation of oxygen vacancies is key to accelerating the CO-SCR reaction,with different types of oxygen vacancies being more conducive to their generation.In this study,Rh/CeCuO_(x) catalysts were synthesized using the co-crystallization and impregnation methods,and asymmetric oxygen vacancies were induced through hydrogen thermal treatment.This structuralmodification was aimed at regulating the behavior of NO on the catalyst surface.The Rh/Ce0.95Cu0.05O_(x)-H_(2) catalyst exhibited the best performance in CO-SCR,achieving above 90%NO conversion at 162℃.Various characterization techniques showed that the H_(2) treatment effectively reduced some of the CuO and Rh_(2)O_(3),creating asymmetric oxygen vacancies that accelerated the cleavage of NO on the catalyst surface,rather than forming difficult-to-decompose nitrates.This study offers a novel approach to constructing oxygen vacancies in new CO-SCR catalysts.展开更多
Role of vacancy-type（N vacancy（VN） and Ga vacancy（VGa）） defects in magnetism of GaMnN is investigated by first-principle calculation.Theoretical results show that both the VNand VGainfluence the ferromagnetic st...Role of vacancy-type（N vacancy（VN） and Ga vacancy（VGa）） defects in magnetism of GaMnN is investigated by first-principle calculation.Theoretical results show that both the VNand VGainfluence the ferromagnetic state of a system.The VNcan induce antiferromagnetic state and the VGaindirectly modify the stability of the ferromagnetic state by depopulating the Mn levels in GaMnN.The transfer of electrons between the vacancy defects and Mn ions results in converting Mn3＋（d4） into Mn2＋（d5）.The introduced VNand the ferromagnetism become stronger and then gradually weaker with Mn concentration increasing,as well as the coexistence of Mn3＋（d4） and Mn2＋（d5） are found in GaMnN films grown by metal–organic chemical vapor deposition.The analysis suggests that a big proportion of Mn3＋changing into Mn2＋will reduce the exchange interaction and magnetic correlation of Mn atoms and lead to the reduction of ferromagnetism of material.展开更多
Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials.By means of first-principles calculations,in this paper,we systematically investigate the effect ...Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials.By means of first-principles calculations,in this paper,we systematically investigate the effect of vacancy and oxygen occupation on the elastic properties and brittle-or-ductile behavior on Mo_(5)Si_(3).Four vacancies(Si_(-Va1),Si_(-Va2),Mo_(-Va1),Mo_(-Va2))and oxygen occupation models(O_(Mo1),O_(Mo2),O_(-Si1),O_(-Si2))are selected for research.It is found that Mo_(-Va2) vacancy has the stronger structural stability in the ground state in comparison with other vacancies.Besides,the deformation resistance and hardness of the parent Mo_(5)Si_(3) are weakened due to the introduction of different vacancy defects and oxygen occupation.The ratio of B/G indicates that oxygen atoms occupation and vacancy defects result in brittle-to-ductile transition for Mo_(5)Si_(3).These vacancies and the oxygen atoms occupation change the localized hybridization between Mo-Si and Mo-Mo atoms.The weaker O-Mo bond is a contributing factor for the excellent ductile behavior in the O_(-Si2) model for Mo_(5)Si_(3).展开更多
基金the financial support from the European Commission through the H2020-MSCA-RISE-2020 BIOALL project(Grant Agreement: 101008058)。
文摘Single carbon products(C1 compounds) are simple but important chemicals in the road towards energy transition.Catalytic conversion of CO_(2) with H_(2)(desirably renewable) can be performed over reducible oxides supporting transition metals to obtain products such as CH_(4),CO and MeOH.Oxygen vacancies(O-vacancies),which are inherent defects of reducible metal oxides,play an enormous role in driving the catalytic performance(activity,selectivity,stability) for the desired reactions.Yet,the assessment of O-defects at realistic conditions is often complex.Only few techniques can provide direct evidence for their existence and influence in CO_(2) activation.Among them,electron paramagnetic spectroscopy(EPR),Raman spectroscopy,scanning probe microscopies(SPM) and environmental transmission electron microscopy(ETEM) are nowadays the most informative.In most cases,however,the measurements require reaction conditions far away from CO_(2) valorization applications.Although great efforts have been fruitful in explaining and demonstrating the huge importance of O-vacancies in CO_(2) catalysis,still ambiguous or erroneous interpretations about structure-function correlations involving O-vacancies are found in literature,especially,when information is not properly gathered,e.g.,by O 1s ex-situ X-ray photon spectroscopy(XPS).Moreover,despite the recognized importance of O-vacancies for CO_(2) valorization,critical literature compilations about their effects in thermal processes are scarce.Herein,we attempt to contribute in closing this gap by integrally encompassing representative investigations on the thermo-catalytic production of CH_(4),CO and MeOH.Particularly,we emphasize on the proper selection of assessment tools(direct/indirect) to unambiguously establish structure-function relationships to design optimized O-defective catalysts for the targeted compounds.
基金support from the Key R&D Program of Zhejiang province(No.2024C03136).
文摘Among various advanced oxidation processes(AOPs),heterogeneous catalytic ozonation has garnered extensive attention in wastewater treatment owing to its broad pH range applicability and the elimination of the need for additional energy input.Enhancing catalyst activity by introducing oxygen vacancies has been used extensively in heterogeneous catalytic ozonation.This paper reviews prevalent methods for the construction and characterization of oxygen vacancies.Based on a thorough examination of existing research,the role of oxygen vacancies is categorized according to their primary mechanisms of action in heterogeneous catalytic ozonation.For example,modulation of the catalyst electronic structure to enhance electron transfer;participation in the reaction as an active site to generate radicals and non-radicals;and exposure of more metal sites to enhance the reaction.Lastly,the paper delineates the limitations and future research directions concerning the role of oxygen vacancies in catalytic ozonation.This review addresses the gap in existing literature concerning the role of oxygen vacancies in catalytic ozone systems,establishes a comprehensive theoretical framework to aid in the design of efficient ozone catalysts,and delves into the functionality of oxygen vacancies in heterogeneous catalytic ozone reactions.
基金supported by the Research Project on Strengthening the Construction of an Important Ecological Security Barrier in Northern China by Higher Education Institutions in the Inner Mongolia Autonomous Region(STAQZX202313)the Inner Mongolia Autonomous Region Education Science‘14th Five-Year Plan’2024 Annual Research Project(NGJGH2024635).
文摘Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled thermomechanical fields remains insufficiently understood.In this study,transmission and scanning electron microscopy were employed to observe dislocation structures and grain boundary heterogeneities in processed aluminum alloys,suggesting stress concentrations and microstructural inhomogeneities associated with vacancy accumulation.To complement these observations,first-principles calculations and molecular dynamics simulations were conducted for seven single-vacancy configurations in face-centered cubic aluminum.The stress response,total energy,density of states(DOS),and differential charge density were examined under varying compressive strain(ε=0–0.1)and temperature(0–600 K).The results indicate that face-centered vacancies tend to reduce mechanical strength and perturb electronic states near the Fermi level,whereas corner and edge vacancies appear to have weaker effects.Elevated temperatures may partially restore electronic uniformity through thermal excitation.Overall,these findings suggest that vacancy position exerts a critical but position-dependent influence on coupled structure-property relationships,offering theoretical insights and preliminary experimental support for defect-engineered aluminum alloy design.
基金funded by Multimedia University,Cyberjaya,Selangor,Malaysia(Grant Number:PostDoc(MMUI/240029)).
文摘Manual inspection of onba earing casting defects is not realistic and unreliable,particularly in the case of some micro-level anomalies which lead to major defects on a large scale.To address these challenges,we propose BearFusionNet,an attention-based deep learning architecture with multi-stream,which merges both DenseNet201 and MobileNetV2 for feature extraction with a classification head inspired by VGG19.This hybrid design,figuratively beaming from one layer to another,extracts the enormity of representations on different scales,backed by a prepreprocessing pipeline that brings defect saliency to the fore through contrast adjustment,denoising,and edge detection.The use of multi-head self-attention enhances feature fusion,enabling the model to capture both large and small spatial features.BearFusionNet achieves an accuracy of 99.66%and Cohen’s kappa score of 0.9929 in Kaggle’s Real-life Industrial Casting Defects dataset.Both McNemar’s and Wilcoxon signed-rank statistical tests,as well as fivefold cross-validation,are employed to assess the robustness of our proposed model.To interpret the model,we adopt Grad-Cam visualizations,which are the state of the art standard.Furthermore,we deploy BearFusionNet as a webbased system for near real-time inference(5-6 s per prediction),which enables the quickest yet accurate detection with visual explanations.Overall,BearFusionNet is an interpretable,accurate,and deployable solution that can automatically detect casting defects,leading to significant advances in the innovative industrial environment.
文摘The original online version of this article was revised:The layout update for Article 758 has impacted the page range in the published issue,but did not affect the scholarly content.To ensure consistency with the originally assigned pages(2595-2614),we will need to publish an erratum to correct the article and restore the original page range.The original article has been corrected.
基金supported by the National Natural Science Foundation of China(No.12175089)the Key Research and Development Program of Yunnan Province,China(No.202103AF140006)+2 种基金Basic Research Programs of Yunnan Provincial Science and Technology Department,China(Nos.202001AW070004,202301AS070051,202401AV070008)Yunnan Industrial Innovative Talents Program for“Xingdian Talent Support Plan”,China(No.KKXY202252001)Yunnan Major Scientific and Technological Projects,China(No.202202AG050003)。
文摘NaCu_(0.2)Fe_(0.3)Mn_(0.5)O_(2) (NCFM) cathode material was synthesized using a simple solid-state reaction, and the effect of calcination temperature on its interlayer spacing and oxygen vacancies concentration was investigated. Through electrochemical testing and material characterizations, higher calcination temperatures increase the electrostatic repulsion between oxygen atoms in adjacent layers, resulting in an expansion of Na layer spacing. This structural change enhances the diffusion kinetics of Na^(+), thereby significantly improving the rate performance of NCFM. Furthermore, elevated calcination temperatures facilitate the reduction of oxygen vacancies, leading to improved crystallinity. This enhancement in crystallinity mitigates structural strain during phase transitions, contributing to improved cyclic stability. Consequently, the optimized NCFM shows an initial discharge specific capacity of 143.3 mA·h/g at 0.1C, with a capacity retention rate of 79.28% after 100 cycles at 1C.
基金supported in part by the Technical Service for the Development and Application of an Intelligent Visual Management Platformfor Expressway Construction Progress Based on BIM Technology(grant NO.JKYZLX-2023-09)in partby the Technical Service for the Development of an Early Warning Model in the Research and Application of Key Technologies for Tunnel Operation Safety Monitoring and Early Warning Based on Digital Twin(grant NO.JK-S02-ZNGS-202412-JISHU-FA-0035)sponsored by Yunnan Transportation Science Research Institute Co.,Ltd.
文摘With the rapid development of transportation infrastructure,ensuring road safety through timely and accurate highway inspection has become increasingly critical.Traditional manual inspection methods are not only time-consuming and labor-intensive,but they also struggle to provide consistent,high-precision detection and realtime monitoring of pavement surface defects.To overcome these limitations,we propose an Automatic Recognition of PavementDefect(ARPD)algorithm,which leverages unmanned aerial vehicle(UAV)-based aerial imagery to automate the inspection process.The ARPD framework incorporates a backbone network based on the Selective State Space Model(S3M),which is designed to capture long-range temporal dependencies.This enables effective modeling of dynamic correlations among redundant and often repetitive structures commonly found in road imagery.Furthermore,a neck structure based on Semantics and Detail Infusion(SDI)is introduced to guide cross-scale feature fusion.The SDI module enhances the integration of low-level spatial details with high-level semantic cues,thereby improving feature expressiveness and defect localization accuracy.Experimental evaluations demonstrate that theARPDalgorithm achieves a mean average precision(mAP)of 86.1%on a custom-labeled pavement defect dataset,outperforming the state-of-the-art YOLOv11 segmentation model.The algorithm also maintains strong generalization ability on public datasets.These results confirm that ARPD is well-suited for diverse real-world applications in intelligent,large-scale highway defect monitoring and maintenance planning.
基金supported by the National Natural Science Foundation of China(Grant Nos.42525201,42230710,42407521).
文摘Soil desiccation cracking is a prevalent natural phenomenon that poses significant geotechnical and geoenvironmental challenges.Cracks typically initiate at surface defects such as air bubbles,large aggregates,tiny pits,or uneven surfaces,where localized stress concentrations are readily induced.This study conducted a series of laboratory desiccation tests on slurry samples to investigate the initiation and propagation of desiccation cracks in the presence of varying types and quantities of surface defects.Digital image correlation(DIC)technology was employed to monitor the strain and displacement fields on the soil surface during the desiccation process.The results reveal that strain and displacement data derived from DIC can precisely predict the initiation sites and propagation directions of desiccation cracks.In samples with internal defects,cracks predominantly propagate through the defect,whereas external defects tend to initiate cracks along their edges.In samples with multiple defects,Y-shaped crack patterns generally form initially,followed by T-shaped and straight cracks,driven by the evolving stress field.The dynamic interplay between crack formation and tensile stress redistribution governs the initiation and propagation of desiccation cracks.
基金supported by a grant from China railway corporation science and technology research and development plan project(Grant No.2017G005-B)funding support by Wuyi University’s Hong Kong and Macao Joint Research and Development Fund(Grants No.2021WGALH15)funding support by the Innovation and Technology Commission of Hong Kong SAR Government to the Hong Kong Branch of National Rail Transit Electrification and Automation Engineering Technology Research Center(Grant No.K-BBY1).
文摘The current technical standards primarily relied on experience to judge the interfacial bonding properties between the self-compacting concrete filling layer and the steam-cured concrete precast slab in CRTS Ⅲ slab ballastless track structure.This study sought to enhance technical standards for evaluating interfacial bonding properties by suggesting the use of the splitting tensile strength to evaluate the impact of bubble defects.Specimens were fabricated through on-site experiment.The percent of each area of 6 cm^(2)or more bubble defect was 0 in most of specimens.When the cumulative area of all bub-ble defects reached 12%,the splitting tensile strength value was 0.67 MPa,which exceeded the minimum required value of 0.5 MPa for ensuring bonding interface adhesion.Furthermore,when the cumulative area of all bubble defects reached 8%,the splitting tensile strength value was 0.85 MPa,which exceeded the minimum required value of 0.8 MPa,thereby over-coming the negative impact of each area of 10 cm^(2) or more bubble defect.Additionally,keeping the cumulative area of each area of 6 cm^(2) or more bubble defect below 6%ensured adequate bonding strength and reduced the occurrence of specimens with lower splitting tensile strength values.
文摘We present a semi-analytic method to study the electronic conductance of a lengthy armchair honeycomb nanoribbon in the presence of vacancies, defects, or impurities located at a small part of it. For this purpose, we employ the Green's function technique within the nearest neighbor tight-binding approach. We first convert the Hamiltonian of an ideal semiinfinite nanoribbon to the Hamiltonian of some independent polyacetylene-like chains. Then, we derive an exact formula for the self-energy of the perturbed part due to the existence of ideal parts. The method gives a fully analytical formalism for some cases such as an infinite ideal nanoribbon and the one including linear symmetric defects. We calculate the transmission coefficient for some different configurations of a nanoribbon with special width including a vacancy, edge geometrical defects, and two electrical impurities.
基金supported by National Natural Science Foundation of China (Nos. 21905229, 22071195 and 21805227)China Postdoctoral Science Foundation (No. 2020M683557)+2 种基金Fundamental Research Funds for the Central Universities (No. 3102017jc01001)the postgraduate research scholarship at Queensland University of Technology (QUT-PRA scholarship)the Youth Innovation Team of Shaanxi Universities
文摘Developing transition metal oxides(TMOs)with high energy,power,and long cycle lifetime for elec-tric energy storage devices remains a critical challenge to date.Herein,we demonstrate a facile method that enables in-situ transformation of nickel cobalt oxide nanowire arrays(NiCoO NWA)into hierarchical nanowire-nanosheet arrays(ac-NiCoO NWSA)for enhanced energy storage properties.More specifically,the method leads to formation of atomically thin nanosheets(only 2.0 nm)and creates abundant an-tisite defects and oxygen vacancies.Owing to these merits,the as-prepared ac-NiCoO NWSA electrode exhibits over five-fold higher specific capacity,superior rate capability(up to 100 A/g),and excellent cy-cling stability of 10,000 cycles at 50 A/g in alkaline electrolyte compared to pristine NiCoO NWA.Density functional theory(DFT)simulations elucidate the electrochemical activity enhancement mechanism of the TMOs.Moreover,our method triggers similar structural reconstruction phenomenon on other TMOs including ZnCo-,CoMn-and ZnNiCo-oxides,proving the universality of the method.Our findings provide a general method towards simultaneously manipulating the micro-morphologies and defects of TMOs for advanced energy storage devices.
文摘Herein,we established a Zn_(3)(OH)_(2)(V_(2)O_(7))(H_(2)O)_(2)/V-Zn(O,S)Z-scheme heterojunction labeled ZnVO/V-Zn(O,S)with a heterovalent V^(4+)/V^(5+)states and oxygen vacancies in both phases via a one-step in-situ hydrolysis method.The NaBH_(4) regulated the ZnVO/V-Zn(O,S)-3 with rich Vo and suitable n(V^(4+))/n(V^(5+))ratio achieved an excellent photocatalytic nitrogen fixation activity of 301.7μmol/(g×h)and apparent quantum efficiency of 1.148%at 420 nm without any sacrificial agent,which is 11 times than that of V-Zn(O,S).The Vo acts as the active site to trap and activate N_(2) molecules and to trap and activate H_(2)O to produce the H for N_(2) molecules photocatalytic reduction.The rich Vo defects can also reduce the competitive adsorption of H_(2)O and N_(2) molecules on the surface active site of the catalyst.The heterovalent vanadium states act as the photogenerated electrons,quickly hopping between V^(4+)and V^(5+)to transfer for the photocatalytic N_(2) reduction reaction.Additionally,the Z-scheme heterojunction effectively minimizes photogenerated carrier recombination.These synergistic effects collectively boost the photocatalytic nitrogen fixation activity.This study provides a practical method for designing Z-scheme heterojunctions for efficient photocatalytic N_(2) fixation under mild conditions.
基金financially supported by the National Natural Science Foundation of China(Nos.51532009,11575275 and 51872045)the Shanghai Sailing Program(No.20YF1455500)+1 种基金the Science and Technology Commission of Shanghai Municipality(Nos.16DZ2260603 and 18ZR1401400)the Shanghai Technical Platform for Testing and Characterization on Inorganic Materials(No.19DZ2290700)。
文摘The dynamic study of radiation-induced defects with annealing is critical for the material design for nextgeneration nuclear energy systems.The native vacancy could affect the development of defects,which lacks study.In the present work,the as-hot pressed ZrC_(1-x)(x=0,0.15,0.3)ceramics which comprised crystallites of a few microns in size with different amounts of carbon vacancies were irradiated by 540 ke V He^(2+)ions at room temperature with a fluence of 1×10^(17)/cm^(2).The radiation-induced lattice expansion was found to be a common phenomenon in a sequence of ZrC_(0.85)≥ZrC_(1.0)>ZrC_(0.7).Both X-ray and electron diffractions confirmed maintenance of structural integrity without amorphization after irradiation.Inside the irradiated region,only“black-dot”type defects,i.e.,clusters of point defects were observed while no helium-induced cavities,cracks,or extended dislocations were detected.The as-irradiated ZrC_(1-x)were then annealed at different high temperatures.Upon annealing at 800℃,very tiny helium-induced cavities were found to be generated and the crystal lattice recovered to a great extent,especially for the sub-stoichiometric samples.While annealed at 1500℃,all the samples almost fully recovered the crystal lattices close to those of as-hot pressed ones.Meanwhile,large cavities and extended dislocations were generated.With increasing amount of native carbon vacancies,the size of cavities increased while the length and density of extended dislocations decreased.Inverse changes of lattice parameters during irradiation and annealing processes have been interpreted by the kinetics of defects.Finally,the correlation between native vacancies and damage behavior is discussed.
基金financially supported by the National Natural Science Foundation of China(21776146)the Key Research and Development Programme of Shandong Province(2019JZZY010905)the Taishan Scholar Program of Shandong Province(ts201712046)。
文摘Nitrogen-doped carbon materials with vacancies/defects have been developed as highly efficient ORR electrocatalysts but with poor activity for OER,which limits their application in rechargeable metal-air batteries.Filling the vacancies/defects with heteroatoms is expected to be an effective strategy to obtain surprising catalytic activities and improve their stability especially under the strongly oxidizing conditions during the OER process.Herein,we successfully transformed the defect-rich 3 D carbon nanosheets(DCN)into a bifunctional ORR/OER electrocatalyst(DCN-M)by utilizing the in-situ generated vacancies to capture metal cations via a modified salt-sealed strategy.By varying the metal(Fe,Ni)content,the captured metal cations in DCN-M existed in different chemical states,i.e.,metal atoms were stabilized by CàN bonds at low metal contents,while at high metal contents,bimetal particles were covered by graphene layers,taking responsibility for catalyzing the ORR and OER,respectively.In addition,the in-situ formed graphene layers with an interconnected structure facilitate the electron transport during the reactions.The Janus-feature of DCN-M in structures ensures superior bifunctional activity and good stability towards ORR/OER for the rechargeable Zn-air battery.This work provides an effective strategy to design multifunctional electrocatalysts by heteroatom filling into vacancies of carbon materials.
文摘Thickness effects of thin La0.7Sr0.3MnO3 （LSMO） films on （LaAlOa）0.3（Sr2AlTaO6）0.7 substrates were examined by a slow positron beam technique. Doppler-broadening line shape parameter S was measured as a function of thickness and differnt annealing conditions. Results reveal there could be more than one mechanism to induce vacancy-like defects. It was found that strain-induced defects mainly influence the S value of the in situ oxygenambience annealing LSMO thin films and the strain could vanish still faster along with the increase of thickness, and the oxygen-deficient induced defects mainly affect the S value of post-annealing LSMO films.
文摘Based on inspection data,the authors analyze and summarize the main types and distribution characteristics of tunnel structural defects.These defects are classified into three types:surface defects,internal defects,and defects behind the structure.To address the need for rapid detection of different defect types,the current state of rapid detection technologies and equipment,both domestically and internationally,is systematically reviewed.The research reveals that surface defect detection technologies and equipment have developed rapidly in recent years.Notably,the integration of machine vision and laser scanning technologies have significantly improved detection efficiency and accuracy,achieving crack detection precision of up to 0.1 mm.However,the non-contact rapid detection of internal and behind-the-structure defects remains constrained by hardware limitations,with traditional detection remaining dominant.Nevertheless,phased array radar,ultrasonic,and acoustic vibration detection technologies have become research hotspots in recent years,offering promising directions for detecting these challenging defect types.Additionally,the application of multisensor fusion technology in rapid detection equipment has further enhanced detection capabilities.Devices such as cameras,3D laser scanners,infrared thermal imagers,and radar demonstrate significant advantages in rapid detection.Future research in tunnel inspection should prioritize breakthroughs in rapid detection technologies for internal and behind-the-structure defects.Efforts should also focus on developing multifunctional integrated detection vehicles that can simultaneously inspect both surface and internal structures.Furthermore,progress in fully automated,intelligent systems with precise defect identification and real-time reporting will be essential to significantly improve the efficiency and accuracy of tunnel inspection.
基金Project(50864001) supported by the National Natural Science Foundation of China
文摘The electronic properties of sphalerite(110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory,and the effects of vacancy defect on the copper activation of sphalerite were investigated.The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite,which is from the contribution of S 3p orbital at the first layer of the surface.The presence of S-vacancy results in surface state appearing near the Fermi level and the bottom of conductor band,which are composed of S 3p and Zn 4s orbital,respectively.The surface structure of Zn-vacancy sphalerite is more stable than S-vacancy surface due to the occupation of Zn-vacancy by Cu atoms;hence,the substitution reaction of Cu for Zn vacancy is easier than the substitution of Cu for Zn atoms with S-vacancy surface.
基金supported by the support of the National Natural Science Foundation of China(Nos.22072141,22176185 and 52304429)the National Key Research and Development Program of China(Nos.2022YFB3504200,2021YFB3501900)+4 种基金the Natural Science Foundation of Jiangxi Province for Distinguished Young Scholars(No.20232ACB213004)Jiangxi Provincial Key Research and Development Program(No.20232BBG70012)Jiangxi Provincial Natural Science Foundation(No.20212BAB213032)the Youth Innovation Promotion Association of Chinese Academy of Sciences(No.2018263)the Research Projects of Ganjiang Innovation Academy,Chinese Academy of Sciences(No.E355C001).
文摘Selective catalytic reduction of NO_(x) with CO(CO-SCR)is a process that purifies both NO and CO pollutants through a catalytic reaction.Specifically,the cleavage of NO on the catalyst surface is crucial for promoting the reaction.During the reaction,the presence of oxygen vacancies can extract oxygen from NO,thereby facilitating the cleavage of NO on the catalyst surface.Thus,the formation of oxygen vacancies is key to accelerating the CO-SCR reaction,with different types of oxygen vacancies being more conducive to their generation.In this study,Rh/CeCuO_(x) catalysts were synthesized using the co-crystallization and impregnation methods,and asymmetric oxygen vacancies were induced through hydrogen thermal treatment.This structuralmodification was aimed at regulating the behavior of NO on the catalyst surface.The Rh/Ce0.95Cu0.05O_(x)-H_(2) catalyst exhibited the best performance in CO-SCR,achieving above 90%NO conversion at 162℃.Various characterization techniques showed that the H_(2) treatment effectively reduced some of the CuO and Rh_(2)O_(3),creating asymmetric oxygen vacancies that accelerated the cleavage of NO on the catalyst surface,rather than forming difficult-to-decompose nitrates.This study offers a novel approach to constructing oxygen vacancies in new CO-SCR catalysts.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61204008,11075176,and 11505211)the National Key Basic Research Special Foundation of China(Grant No.2013CB328705)
文摘Role of vacancy-type（N vacancy（VN） and Ga vacancy（VGa）） defects in magnetism of GaMnN is investigated by first-principle calculation.Theoretical results show that both the VNand VGainfluence the ferromagnetic state of a system.The VNcan induce antiferromagnetic state and the VGaindirectly modify the stability of the ferromagnetic state by depopulating the Mn levels in GaMnN.The transfer of electrons between the vacancy defects and Mn ions results in converting Mn3＋（d4） into Mn2＋（d5）.The introduced VNand the ferromagnetism become stronger and then gradually weaker with Mn concentration increasing,as well as the coexistence of Mn3＋（d4） and Mn2＋（d5） are found in GaMnN films grown by metal–organic chemical vapor deposition.The analysis suggests that a big proportion of Mn3＋changing into Mn2＋will reduce the exchange interaction and magnetic correlation of Mn atoms and lead to the reduction of ferromagnetism of material.
基金supported by grants from the Province Nature Science Foundation of Liaoning Province(Grant No.2019JH/30100019)。
文摘Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials.By means of first-principles calculations,in this paper,we systematically investigate the effect of vacancy and oxygen occupation on the elastic properties and brittle-or-ductile behavior on Mo_(5)Si_(3).Four vacancies(Si_(-Va1),Si_(-Va2),Mo_(-Va1),Mo_(-Va2))and oxygen occupation models(O_(Mo1),O_(Mo2),O_(-Si1),O_(-Si2))are selected for research.It is found that Mo_(-Va2) vacancy has the stronger structural stability in the ground state in comparison with other vacancies.Besides,the deformation resistance and hardness of the parent Mo_(5)Si_(3) are weakened due to the introduction of different vacancy defects and oxygen occupation.The ratio of B/G indicates that oxygen atoms occupation and vacancy defects result in brittle-to-ductile transition for Mo_(5)Si_(3).These vacancies and the oxygen atoms occupation change the localized hybridization between Mo-Si and Mo-Mo atoms.The weaker O-Mo bond is a contributing factor for the excellent ductile behavior in the O_(-Si2) model for Mo_(5)Si_(3).
