Correction:Nuclear Science and Techniques(2025)36:4 https://doi.org/10.1007/s41365-024-01548-5 In this article,the caption for Fig(s)1,3,and 4 was inadvert-ently truncated.The incorrect and the corrected captions are ...Correction:Nuclear Science and Techniques(2025)36:4 https://doi.org/10.1007/s41365-024-01548-5 In this article,the caption for Fig(s)1,3,and 4 was inadvert-ently truncated.The incorrect and the corrected captions are given below.展开更多
A density functional theory(DFT)study was employed to investigate the mechanical property,thermal conductivity,Debye temperature,electronic structure and defect chemistry of(Gd_(1-x)Sm_(x))_(2)Zr_(2)O_(7).All the(Gd_(...A density functional theory(DFT)study was employed to investigate the mechanical property,thermal conductivity,Debye temperature,electronic structure and defect chemistry of(Gd_(1-x)Sm_(x))_(2)Zr_(2)O_(7).All the(Gd_(1-x)Sm_(x))_(2)Zr_(2)O_(7) compounds exhibit an excellent structural and mechanical stability(Gd_(0.25)Sm_(0.75))_(2)Zr_(2)O_(7) has the lowest Young’s modulus of 213.7 GPa,the largest Possion’s ratio of 0.292,the lowest Debye temperature of 491.8 K and the lowest thermal conductivity.The calculated thermal conductivities of(Gd_(1-x)Sm_(x))_(2)Zr_(2)O_(7) are 1.17-1.21 W/(m·K)by the Clark’s model and 1.32-1.36 W/(m·K)by the Cahall’s model,respectively.The formation energies of O vacancies at 48f site are negative,which increase with the Sm content,however,the formation energies of O vacancies at 8b site are almost invariable.In addition,Sm partly occupying the Gd-site reduces distinctly the formation energies of defects such as A-site vacancies,cation antisite defects,anion Frenkel pairs of oxygen at 8b site and cation interstitials,which suggests that Sm-doped Gd_(2)Zr_(2)O_(7),especially equimolar GdSmZr_(2)O_(7),has a better irradiation tolerance.After the 16 MeVTa-ion irradiation at a fluence of 1×10^(14) or 2×10^(14) ions/cm^(2),the crystal structure of GdSmZr_(2)O_(7) transforms from pyrochlore to a defect fluorite without obvious amorphous phase.展开更多
A stable hierarchical porous metal-organic framework PCN-56 with abundant Lewis acid sites(denoted as Defective-PCN-56) was synthesized by the low-temperature synthesis-induced defect formation method.The existence of...A stable hierarchical porous metal-organic framework PCN-56 with abundant Lewis acid sites(denoted as Defective-PCN-56) was synthesized by the low-temperature synthesis-induced defect formation method.The existence of mesopore in structure was confirmed by N2 sorption isotherm and the successful encapsulation of large dye molecules.The Defective-PCN-56 has higher loading capacity toward anti-cancer drug Doxo compared with that of "nearly ideal-crystal"(denoted as Ideal-PCN-56)synthesized at high temperature,showing potential application as drug carrier.The low-temperature synthesis-induced defect formation strategy presented here provides a new and facile way to synthesize stable MOFs with the combination of intrinsic micropore and additional mesopore as well as abundant Lewis acid sites.展开更多
We computationally investigate the impact of crystal strain on the formation of native point defects likely to be formed in halide perovskites;A-site cation antisite(I_(A)),Pb antisite(I_(Pb)),A-site cation vacany(V_(...We computationally investigate the impact of crystal strain on the formation of native point defects likely to be formed in halide perovskites;A-site cation antisite(I_(A)),Pb antisite(I_(Pb)),A-site cation vacany(V_(A)),I vacancy(V_(I)),Pb vacancy(V_(Pb)),and I interstitial(I_(i)).We systematically identify compressive and tensile strain to CsPbI_(3),FAPbI_(3),and MAPbI_(3)perovskite structures.We observe that while each type of defect has a unique behaviour,overall,the defect formation in FAPbI3 is much more sensitive to the strain.The compressive strain can enhance the formation energy of neutral I_(Pb)and I_(i)up to 15%for FAPbI_(3),depending on the growth conditions.We show that the strain not only controls the formation of defects but also their transition levels in the band gap:A deep level can be transformed into a shallow level by the strain.We anticipate that tailoring the lattice strain can be used as a defect passivation mechanism for future studies.展开更多
To improve the osteogenic property of bone repairing materials and to accelerate bone healing are major tasks in bone biomaterials research. The objective of this study was to investigate if the mechanical force could...To improve the osteogenic property of bone repairing materials and to accelerate bone healing are major tasks in bone biomaterials research. The objective of this study was to investigate if the mechanical force could be used to accelerate bone formation in a bony defect in vivo. The calcium sulfate cement was implanted into the left distal femoral epiphyses surgically in 16 rats. The half of rats were subjected to external mechanical force via treadmill exercise, the exercise started at day 7 postoperatively for 30 consecutive days and at a constant speed 8 m·min-1 for 45 min·day-1, while the rest served as a control. The rats were scanned four times longitudinally after surgery using microcomputed tomography and newly formed bone was evaluated. After sacrificing, the femurs had biomechanical test of three-point bending and histological analysis. The results showed that bone healing under mechanical force were better than the control with residual defect areas of 0.64±0.19 mm2 and 1.78±0.39 mm2（P〈0.001）, and the ultimate loads to failure under mechanical force were 69.56±4.74 N, stronger than the control with ultimate loads to failure of 59.17±7.48 N（P=0.039）. This suggests that the mechanical force might be used to improve new bone formation and potentially offer a clinical strategy to accelerate bone healing.展开更多
By using the first-principles calculation, we studied the mechanisms of point defects in Y4AI209 （YAM）, a promising ternary oxide with excellent optical and thermal properties. It is found that the predominant nativ...By using the first-principles calculation, we studied the mechanisms of point defects in Y4AI209 （YAM）, a promising ternary oxide with excellent optical and thermal properties. It is found that the predominant native defect species is closely dependent on the chemical potentials of each constituent. In the case of O-rich condition, the oxygen interstitial has the very low defect formation energy, followed by the anti-site defects and AI vacancy; in the case of AI-rich condition, the oxygen vacancy yields the lowest defect formation energy, followed by the anti-site defects and AI interstitial. The present result shows that in all the possible chemical potential ranges, anti-site defects have relatively low defect formation energy and might exist in high concentration in YAM. Furthermore, AIy anti-site has relatively lower defect formation energy than the YAt anti- site throughout. The behaviors of defect complexes under non-stoichiometric condition, such as the AI203 or Y203 excess, are also investigated. The results provide helpful guide to optimize the experimental synthesizing of YAM.展开更多
Because atoms in high-entropy alloys （HEAs） coordinate in very different and distorted local environ- ments in the lattice sites, even for the same type of constituent, their point defects could highly vary. Therefo...Because atoms in high-entropy alloys （HEAs） coordinate in very different and distorted local environ- ments in the lattice sites, even for the same type of constituent, their point defects could highly vary. Therefore, theoretical determination of the thermodynamic quantities （i.e., defect formation enthalpies） of various point defects is rather challenging because each corresponding thermodynamic quantity of all involve constituents is not unique. The knowledge of these thermodynamic quantities is prerequisite for designing novel HEAs and understanding the mechanical and physical behaviors of HEAs. However, to date there has not been a good method to theoretically derive the defect formation enthalpies of HEAs. Here, using first-principles calculations within the density functional theory （DFT） in combina- tion of special quasi-random structure models （SQSs）, we have developed a general method to derive corresponding formation enthalpies of point defects in HEAs, using vacancy formation enthalpies of a four-component equiatomic fcc-type FeCoCrNi HEA as prototypical and benchmark examples. In difference from traditional ordered alloys, the vacancy formation enthalpies of FeCoCrNi HEA vary in a highly wide range from 0.72 to 2.89 eV for Fe, 0.88-2.90 eV for Co, 0.78-3.09 eV for Cr, and 0.91-2.95 eV for Ni due to high-level site-to-site lattice distortions and compositional complexities. On average, the vacancy formation enthalpies of 1.58 eV for Fe, 1.61 eV for Cr, 1.70 eV for Co and 1.89 eV for Ni are all larger than that （1.41 eV） of pure fcc nickel. This fact implies that the vacancies are much more difficult to be created than in nickel, indicating a reasonable agreement with the recent experimental observation that FeCoCrNi exhibits two orders of amplitudes enhancement of radiation tolerance with the suppression of void formation at elevated temperatures than in pure nickel.展开更多
The surface morphology, cross-sections, and joint break force（JBF） of joints welded under different electrode forces were studied. The defects, such as electrode sticking, notch, and excessive expulsions, were obser...The surface morphology, cross-sections, and joint break force（JBF） of joints welded under different electrode forces were studied. The defects, such as electrode sticking, notch, and excessive expulsions, were observed in the joints. No desirable joints were achieved with the consideration of weld geometries and joint performances. From the cross-sectional morphology, the joint evolution during the RMW of Pt alloy and 316 LVM SS wires was developed, which involved cold collapse and heat promoted set-down of Pt alloy wire, unbalanced heating at interface, molten phase squeezed out, and defect formation. Finally, the defect formation was also discussed.展开更多
The limited understanding of the microstructure and dynamic evolution associated with the nonstoichiometric characteristics of wustite has constrained the comprehension of iron oxide properties,diffusion,and phase tra...The limited understanding of the microstructure and dynamic evolution associated with the nonstoichiometric characteristics of wustite has constrained the comprehension of iron oxide properties,diffusion,and phase transformation behaviors.This study employs deep learning methods to train interatomic potential parameters for the Fe–O system,achieving precise atomic-scale simulations of the wustite phase structure and internal lattice defects.This approach addresses the shortcomings of large-scale molecular dynamics simulations in accurately describing the solid-phase structure of the Fe–O system.Utilizing these potential parameters,this research is the first to reveal the complex mechanisms underlying the non-stoichiometric nature of wustite(Fe_(1−x)O).The study found that cation vacancy defects in wustite tend to aggregate,forming stable cluster structures.It also elucidated the formation mechanisms of interstitial iron atoms and typical defect clusters in wustite,establishing the formation preference for Koch–Cohen defect clusters.These potential parameters and research methods can be further applied in future studies on iron oxide reduction,phase transformation mechanisms,and related material development,thereby advancing fundamental research in metallurgy and related industries.展开更多
Additive manufacturing(AM)is a rapid prototyping technology based on the idea of discrete accumulation which off ers an advantage of economically fabricating a component with complex geometries in a rapid design-to-ma...Additive manufacturing(AM)is a rapid prototyping technology based on the idea of discrete accumulation which off ers an advantage of economically fabricating a component with complex geometries in a rapid design-to-manufacture cycle.However,various internal defects,such as balling,cracks,residual stress and porosity,are inevitably occurred during AM due to the complexity of laser/electron beam-powder interaction,rapid melting and solidification process,and microstructure evolution.The existence of porosity defects can potentially deteriorate the mechanical properties of selective laser melting(SLM)components,such as material stiff ness,hardness,tensile strength,and fatigue resistance performance.Synchrotron X-ray imaging and diffraction are important non-destructive means to elaborately characterize the internal defect characteristics and mechanical properties of AM parts.This paper presents a review on the application of synchrotron X-ray in identifying and verifying the quality and requirement of AM parts.Defects,microstructures and mechanical properties of printed components characterized by synchrotron X-ray imaging and diffraction are summarized in this review.Subsequently,this paper also elaborates on the online characterization of the evolution of the microstructure during AM using synchrotron X-ray imaging,and introduces the method for measuring AM stress by X-ray diffraction(XRD).Finally,the future application of synchrotron X-ray characterization in the AM is prospected.展开更多
Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possible n-type dopants into the Cu2 O theoretically by using the first-principles calculations based on den...Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possible n-type dopants into the Cu2 O theoretically by using the first-principles calculations based on density functional theory. By systematical analyses of the lattice parameters, the bond length, the electronic structure, the local density of states and the defect formation energy for various doping systems, it is revealed that Ca, Sr, Ba and Be are more suited for n-type doping into Cu2O as shallow donors, compared to Mg which introduces a relatively deep donor level in Cu2O. Meanwhile, Zn and Cd can hardly be doped into Cu2O due to the positive formation energy of relevant defects.展开更多
Based on defect chemistry theory and molecular dynamics,the defect formation energy and its relationship with the mechanism of pyrochlore-fluorite phase change were investigated,so as to reveal the underlying mechanis...Based on defect chemistry theory and molecular dynamics,the defect formation energy and its relationship with the mechanism of pyrochlore-fluorite phase change were investigated,so as to reveal the underlying mechanism of high-temperature stability of pyrochlore zirconates.Results showed that with the rise of the atom mass of A,the defect formation energies decreased that meant the crystal structure tended to become more disordered.Noticeably,the first nearest cation antisite dominated the pyrochlore disorder transformation process.In addition,it was found that the diffusion of oxygen atoms was far higher than that of cations,and was increased with the temperature,thus also promoting the pyrochlore-fluorite transformation process.展开更多
Laser powder bed fusion(LPBF)has made significant progress in producing solid and porous metal parts with complex shapes and geometries.However,LPBF produced parts often have defects(e.g.,porosity,residual stress,and i...Laser powder bed fusion(LPBF)has made significant progress in producing solid and porous metal parts with complex shapes and geometries.However,LPBF produced parts often have defects(e.g.,porosity,residual stress,and incomplete melting)that hinder its large-scale industrial commercialization.The LPBF process involves complex heat transfer andfluidflow,and the melt pool is a critical component of the process.The melt pool stability is a critical factor in determining the microstructure,mechanical properties,and corrosion resistance of LPBF produced metal parts.Furthermore,optimizing process parameters for new materials and designed structures is challenging due to the complexity of the LPBF process.This requires numerous trial-and-error cycles to minimize defects and enhance properties.This review examines the behavior of the melt pool during the LPBF process,including its effects and formation mechanisms.This article summarizes the experimental results and simulations of melt pool and identifies various factors that influence its behavior,which facilitates a better understanding of the melt pool's behavior during LPBF.This review aims to highlight key aspects of the investigation of melt pool tracks and microstructural characterization,with the goal of enhancing a better understanding of the relationship between alloy powder-process-microstructure-properties in LPBF from both single-and multi-melt pool track perspectives.By identifying the challenges and opportunities in investigating single-and multi-melt pool tracks,this review could contribute to the advancement of LPBF processes,optimal process window,and quality optimization,which ultimately improves accuracy in process parameters and efficiency in qualifying alloy powders.展开更多
This paper presents a profound study on the formation of three typical types of defects(i.e.,lack of fusion,keyholes,and gas pores)observed in selective laser melting(SLM)printed Inconel 718 samples,along with their c...This paper presents a profound study on the formation of three typical types of defects(i.e.,lack of fusion,keyholes,and gas pores)observed in selective laser melting(SLM)printed Inconel 718 samples,along with their correlations with mechanical properties of the samples.Computed tomography,scanning electron microscopy,and mechanical property tests revealed that the three types of defects fall into three stages of porosity evolution classified by recently-proposed dimensionless numbersηm(melting efficiency)andηv(vaporization efficiency).Meanwhile,experimental tests verified that the mechanical properties of products,such as strength and elongation,are remarkably sensitive to lack of fusion.However,these properties are slightly affected by the keyholes and gas pores.An optimal process window characterized by dimensionless numbers is realized by adjusting the processing parameters and employing different powders.This process window allows products to have relatively low defects and high mechanical performances.A quantitative relation between processing parameters,dimensionless numbers,defects,and mechanical properties is established based on these observations.This relation,along with the optimal process window,is believed to enhance the quality of SLM products of Inconel 718 alloy and can be further extended to SLM with other metal materials.展开更多
Defect curvature was developed based on our previously proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify vacancy formation energies E_f of mono-vacancies to octa-vac...Defect curvature was developed based on our previously proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify vacancy formation energies E_f of mono-vacancies to octa-vacancies in a（5,5） tube. An ab initio calculation results showed that E_f decreased with increasing the defect curvature K_（V_s）（s = 1~8）. The structures with removed carbon atoms along zigzag chain or the tubular axis were the most stable in each kind of Vs, because their corresponding K_（V_s） was the largest. In addition, local product structures disturbed the variation rule of E_f as K_（V_s）. There was an odd-even oscillation rule in the smallest E_f among each kind of Vs as the s value and vacancies V2, V4 and V6 were more stable. The stabilities of the related vacancy structures were confirmed by two dissociation processes.展开更多
In this study, the defects in 3D printed Zr-based bulk metallic glasses(BMGs) fabricated by selective laser melting(SLM) under different energy densities have been investigated via both experimental and simulation app...In this study, the defects in 3D printed Zr-based bulk metallic glasses(BMGs) fabricated by selective laser melting(SLM) under different energy densities have been investigated via both experimental and simulation approaches. Different defects, including balling, interlayer pores, open pores and metallurgical pores, are detected in the 3D-printed Zr-based MGs depending on the energy inputs. Balling mainly occurs at a relatively low energy density(E<8.33 J/mm^3) due to the incomplete melting of particles, while interlayer pores and open pores are formed at modest energy densities(E=13.89-16.67 J/mm^3) because of incomplete welding and insufficient filling of molten liquid between layers. Fine metallurgical pores appear on the upper surface at relatively high energy densities(E=20.83-27.78 J/mm^3), which originate from gas escaping from molten pools during rapid solidification of the melt. Computational fluid dynamics(CFD) simulations are carried out to verify the experimental observations. The CFD simulations reveal that the various defects formed in the 3D-printed Zr-based BMG are related to the melt flow behaviours in the molten pools under different energy densities. The present work provides in-depth understandings of defect formation in the SLM process and provides methods for eliminating these defects in order to enhance the mechanical performance of 3D printed BMGs.展开更多
The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have stu...The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3d transition-metal(TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TMdoping in SnTe with a higher concentration will be difficult unless clustering. In the dilute doping regime, all the magnetic TMatoms are in the high-spin states, indicating that the spin splitting energy of 3d TM is stronger than the crystal splitting energy of the SnTe ligand. Importantly, Mn-doped SnTe has relatively low defect formation energy, largest local magnetic moment, and no defect levels in the bulk gap, suggesting that Mn is a promising magnetic dopant to realize the magnetic order for the theoretically-proposed large-Chern-number quantum anomalous Hall effect(QAHE) in SnTe.展开更多
A parametric study was performed to explore the effect of runner thickness,filtration,and hydrogen content on the mechanical properties and defect formation in Al-7%Si-0.3%Mg(2L99)sand castings.A two-level full factor...A parametric study was performed to explore the effect of runner thickness,filtration,and hydrogen content on the mechanical properties and defect formation in Al-7%Si-0.3%Mg(2L99)sand castings.A two-level full factorial design of experiments was used to statistically evaluate these parameters and the tensile properties were characterized via Weibull distribution analysis.The findings reveal that decreasing the runner thickness from25 mm to 10 mm and using 10 PPI ceramic filters improve mechanical properties by minimizing double oxide film entrainment as confirmed by electron microscopy examination.In addition,lowering hydrogen concentrations within the Al alloy from 0.24 cm^(3)/100 g Al to 0.12 cm^(3)/100 g Al is also shown to enhance casting integrity by suppressing bifilm inflation and subsequent pore formation.ANOVA results indicate that the hydrogen content is the most important factor,contributing 53%to the variability in mechanical properties,followed by filtration(25%)and runner thickness(17%).The optimized casting conditions including thin runners(10 mm thick),melt filtration,and a low hydrogen level(0.12 cm^(3)/100 g Al),result in an approximately 474%increase in the shape factor and a 107%increase in the characteristic life of UTS,as well as an approximately 413%increase in the shape factor and a 149%increase in characteristic life of elongation.The outcomes suggest that controlled filling systems and melt treatment are critical for producing consistent,high integrity aluminum castings in industrial applications.展开更多
Environmental barrier coatings(EBC)are crucial for the use of SiC-based ceramic matrix composites in high-temperature combustion environments,yet knowledge of oxygen diffusion in these coatings is limited.This study i...Environmental barrier coatings(EBC)are crucial for the use of SiC-based ceramic matrix composites in high-temperature combustion environments,yet knowledge of oxygen diffusion in these coatings is limited.This study investigates oxygen diffusion dynamics in theβ-RE_(2)Si_(2)O_(7)system to minimize oxygen penetration in rare earth disilicates.We analyze defect formation energy under varying oxygen conditions,identifying key diffusion mechanisms.In oxygen-rich environments,the most favorable neutral interstitial oxygen diffuses along the[110]direction.In oxygen-poor conditions,neutral oxygen vacancies rotate around Y and Si atoms,exhibiting a diffusivity of 6.59×10^(−22)m^(2)/s at 1500 K forβ-Yb_(2)Si_(2)O_(7).Under intermediate oxygen levels,charged interstitial oxygen diffuses via concerted interstitialcy along the[001]direction with a diffusivity of 6.21×10^(−17)m^(2)/s.Additionally,alloying rare earth Y with Er and Yb increases diffusion barriers,contributing to improved EBC performance in extreme environments.The insights gained provides valuable guidance for designing robust coatings tailored to withstand extreme operational environments.展开更多
Water-soluble salt-based ceramic cores can be recycled and have excellent high-temperature chemical stability.In this work,vat photopolymerization was successfully applied to water-soluble salt-based ceramic cores for...Water-soluble salt-based ceramic cores can be recycled and have excellent high-temperature chemical stability.In this work,vat photopolymerization was successfully applied to water-soluble salt-based ceramic cores for the first time.The powder raw materials of the printing suspension were sodium chloride and alumina.High-precision green bodies were manufactured by optimizing suspensions and parameters.In addition,the postprocessing method was optimized according to the microstructure and mechanical properties.The sintered part had a high bending strength and smooth surface.Finally,the dissolution rate and moisture resistance were compared under different dissolution and storage conditions.Compared to traditional manufacturing methods,vat photopolymerization enables the production of complex structures without molds and reduces production costs.This technology is suitable for the rapid iteration of complex structural parts and can be applied to precision parts in aerospace,military,and other technical fields with high cost-effectiveness and sustainability.展开更多
文摘Correction:Nuclear Science and Techniques(2025)36:4 https://doi.org/10.1007/s41365-024-01548-5 In this article,the caption for Fig(s)1,3,and 4 was inadvert-ently truncated.The incorrect and the corrected captions are given below.
基金Project supported by the National Natural Science Foundation of China(51621091,51321061,51021002)the National Science and Technology Major Project(2017-Ⅵ-0020-0093)。
文摘A density functional theory(DFT)study was employed to investigate the mechanical property,thermal conductivity,Debye temperature,electronic structure and defect chemistry of(Gd_(1-x)Sm_(x))_(2)Zr_(2)O_(7).All the(Gd_(1-x)Sm_(x))_(2)Zr_(2)O_(7) compounds exhibit an excellent structural and mechanical stability(Gd_(0.25)Sm_(0.75))_(2)Zr_(2)O_(7) has the lowest Young’s modulus of 213.7 GPa,the largest Possion’s ratio of 0.292,the lowest Debye temperature of 491.8 K and the lowest thermal conductivity.The calculated thermal conductivities of(Gd_(1-x)Sm_(x))_(2)Zr_(2)O_(7) are 1.17-1.21 W/(m·K)by the Clark’s model and 1.32-1.36 W/(m·K)by the Cahall’s model,respectively.The formation energies of O vacancies at 48f site are negative,which increase with the Sm content,however,the formation energies of O vacancies at 8b site are almost invariable.In addition,Sm partly occupying the Gd-site reduces distinctly the formation energies of defects such as A-site vacancies,cation antisite defects,anion Frenkel pairs of oxygen at 8b site and cation interstitials,which suggests that Sm-doped Gd_(2)Zr_(2)O_(7),especially equimolar GdSmZr_(2)O_(7),has a better irradiation tolerance.After the 16 MeVTa-ion irradiation at a fluence of 1×10^(14) or 2×10^(14) ions/cm^(2),the crystal structure of GdSmZr_(2)O_(7) transforms from pyrochlore to a defect fluorite without obvious amorphous phase.
基金financially supported by National Natural Science Foundation of China (NSFC,No.21871267)the Science and Technology Research Program of Chongqing Municipal Education Commission (No.KJQN201801602)+1 种基金the Key Laboratory for Green Chemical Technology of Chongqing University of Education (No.2016xjpt08)the Young Teachers’ Growth Plan of Chongqing University of Education (No.YX-2019-01)
文摘A stable hierarchical porous metal-organic framework PCN-56 with abundant Lewis acid sites(denoted as Defective-PCN-56) was synthesized by the low-temperature synthesis-induced defect formation method.The existence of mesopore in structure was confirmed by N2 sorption isotherm and the successful encapsulation of large dye molecules.The Defective-PCN-56 has higher loading capacity toward anti-cancer drug Doxo compared with that of "nearly ideal-crystal"(denoted as Ideal-PCN-56)synthesized at high temperature,showing potential application as drug carrier.The low-temperature synthesis-induced defect formation strategy presented here provides a new and facile way to synthesize stable MOFs with the combination of intrinsic micropore and additional mesopore as well as abundant Lewis acid sites.
基金supported by the National Science Foundation(CHE1764328)S.T.and Y.Y.were supported by the U.S.Department of Energy’s Office of Energy Efficiency and Renewable Energy(EERE)under the Solar Energy Technologies Office under award DE-EE0008751.
文摘We computationally investigate the impact of crystal strain on the formation of native point defects likely to be formed in halide perovskites;A-site cation antisite(I_(A)),Pb antisite(I_(Pb)),A-site cation vacany(V_(A)),I vacancy(V_(I)),Pb vacancy(V_(Pb)),and I interstitial(I_(i)).We systematically identify compressive and tensile strain to CsPbI_(3),FAPbI_(3),and MAPbI_(3)perovskite structures.We observe that while each type of defect has a unique behaviour,overall,the defect formation in FAPbI3 is much more sensitive to the strain.The compressive strain can enhance the formation energy of neutral I_(Pb)and I_(i)up to 15%for FAPbI_(3),depending on the growth conditions.We show that the strain not only controls the formation of defects but also their transition levels in the band gap:A deep level can be transformed into a shallow level by the strain.We anticipate that tailoring the lattice strain can be used as a defect passivation mechanism for future studies.
基金supported in part by the Natural Science Foundation of China under the grants of 11072165,31270995 and 81320108018
文摘To improve the osteogenic property of bone repairing materials and to accelerate bone healing are major tasks in bone biomaterials research. The objective of this study was to investigate if the mechanical force could be used to accelerate bone formation in a bony defect in vivo. The calcium sulfate cement was implanted into the left distal femoral epiphyses surgically in 16 rats. The half of rats were subjected to external mechanical force via treadmill exercise, the exercise started at day 7 postoperatively for 30 consecutive days and at a constant speed 8 m·min-1 for 45 min·day-1, while the rest served as a control. The rats were scanned four times longitudinally after surgery using microcomputed tomography and newly formed bone was evaluated. After sacrificing, the femurs had biomechanical test of three-point bending and histological analysis. The results showed that bone healing under mechanical force were better than the control with residual defect areas of 0.64±0.19 mm2 and 1.78±0.39 mm2（P〈0.001）, and the ultimate loads to failure under mechanical force were 69.56±4.74 N, stronger than the control with ultimate loads to failure of 59.17±7.48 N（P=0.039）. This suggests that the mechanical force might be used to improve new bone formation and potentially offer a clinical strategy to accelerate bone healing.
基金supported by the National Natural Science Foundation of China under Grant Nos.50672102,50832008 and 51032006
文摘By using the first-principles calculation, we studied the mechanisms of point defects in Y4AI209 （YAM）, a promising ternary oxide with excellent optical and thermal properties. It is found that the predominant native defect species is closely dependent on the chemical potentials of each constituent. In the case of O-rich condition, the oxygen interstitial has the very low defect formation energy, followed by the anti-site defects and AI vacancy; in the case of AI-rich condition, the oxygen vacancy yields the lowest defect formation energy, followed by the anti-site defects and AI interstitial. The present result shows that in all the possible chemical potential ranges, anti-site defects have relatively low defect formation energy and might exist in high concentration in YAM. Furthermore, AIy anti-site has relatively lower defect formation energy than the YAt anti- site throughout. The behaviors of defect complexes under non-stoichiometric condition, such as the AI203 or Y203 excess, are also investigated. The results provide helpful guide to optimize the experimental synthesizing of YAM.
基金supported by the National Science Fund for Distinguished Young Scholars (No. 51725103)by the National Natural Science Foundation of China (Grant Nos. 51671193 and 51474202)+7 种基金by the Science Challenging (Project No. TZ2016004)by the “Hundred Talented Project” of the Chinese Academy of Sciencesfinancially supported by the National Natural Science Foundation of China (Nos. 51671018 and 51671021)111 Project (No. B07003)International S&T Cooperation Program of China (No. 2015DFG52600)the Program for Changjiang Scholars and Innovative Research Team in University of China (No. IRT 14R05)the Projects of SKL-AMM-USTB (Nos. 2016Z-04, 2016-09 and 2016Z-16)supported by the Hong Kong URC grant under the contract with City University of Hong Kong
文摘Because atoms in high-entropy alloys （HEAs） coordinate in very different and distorted local environ- ments in the lattice sites, even for the same type of constituent, their point defects could highly vary. Therefore, theoretical determination of the thermodynamic quantities （i.e., defect formation enthalpies） of various point defects is rather challenging because each corresponding thermodynamic quantity of all involve constituents is not unique. The knowledge of these thermodynamic quantities is prerequisite for designing novel HEAs and understanding the mechanical and physical behaviors of HEAs. However, to date there has not been a good method to theoretically derive the defect formation enthalpies of HEAs. Here, using first-principles calculations within the density functional theory （DFT） in combina- tion of special quasi-random structure models （SQSs）, we have developed a general method to derive corresponding formation enthalpies of point defects in HEAs, using vacancy formation enthalpies of a four-component equiatomic fcc-type FeCoCrNi HEA as prototypical and benchmark examples. In difference from traditional ordered alloys, the vacancy formation enthalpies of FeCoCrNi HEA vary in a highly wide range from 0.72 to 2.89 eV for Fe, 0.88-2.90 eV for Co, 0.78-3.09 eV for Cr, and 0.91-2.95 eV for Ni due to high-level site-to-site lattice distortions and compositional complexities. On average, the vacancy formation enthalpies of 1.58 eV for Fe, 1.61 eV for Cr, 1.70 eV for Co and 1.89 eV for Ni are all larger than that （1.41 eV） of pure fcc nickel. This fact implies that the vacancies are much more difficult to be created than in nickel, indicating a reasonable agreement with the recent experimental observation that FeCoCrNi exhibits two orders of amplitudes enhancement of radiation tolerance with the suppression of void formation at elevated temperatures than in pure nickel.
基金Funded by the National Natural Science Foundation of China(No.51365044)the State Key Laboratory for Mechanical Behavior of Materials(No.20111203)the State Key Laboratory of Advanced Welding and Joining,Harbin Institute of Technology(No.AWJ-M13-09)
文摘The surface morphology, cross-sections, and joint break force（JBF） of joints welded under different electrode forces were studied. The defects, such as electrode sticking, notch, and excessive expulsions, were observed in the joints. No desirable joints were achieved with the consideration of weld geometries and joint performances. From the cross-sectional morphology, the joint evolution during the RMW of Pt alloy and 316 LVM SS wires was developed, which involved cold collapse and heat promoted set-down of Pt alloy wire, unbalanced heating at interface, molten phase squeezed out, and defect formation. Finally, the defect formation was also discussed.
基金the support of the Young Elite Scientist Sponsorship Program by CAST(YESS20210090)Beijing Natural Science Foundation(J210017)China Baowu Low Carbon Metallurgy Innovation Foundation-BWLCF202119.
文摘The limited understanding of the microstructure and dynamic evolution associated with the nonstoichiometric characteristics of wustite has constrained the comprehension of iron oxide properties,diffusion,and phase transformation behaviors.This study employs deep learning methods to train interatomic potential parameters for the Fe–O system,achieving precise atomic-scale simulations of the wustite phase structure and internal lattice defects.This approach addresses the shortcomings of large-scale molecular dynamics simulations in accurately describing the solid-phase structure of the Fe–O system.Utilizing these potential parameters,this research is the first to reveal the complex mechanisms underlying the non-stoichiometric nature of wustite(Fe_(1−x)O).The study found that cation vacancy defects in wustite tend to aggregate,forming stable cluster structures.It also elucidated the formation mechanisms of interstitial iron atoms and typical defect clusters in wustite,establishing the formation preference for Koch–Cohen defect clusters.These potential parameters and research methods can be further applied in future studies on iron oxide reduction,phase transformation mechanisms,and related material development,thereby advancing fundamental research in metallurgy and related industries.
基金financially supported by the National Nature Science Foundation of China(No.51701112)the National Key Research and Development Program of China(No.2019YFA0705300)+2 种基金the Shanghai Rising-Star Program(Nos.20QA1403800 and 21QC1401500)the Shanghai Science and Technology Committee(No.19DZ1100704)the open fund of State Key Laboratory of Solidifi cation Processing in NWPU(Grant No.SKLSP202107)。
文摘Additive manufacturing(AM)is a rapid prototyping technology based on the idea of discrete accumulation which off ers an advantage of economically fabricating a component with complex geometries in a rapid design-to-manufacture cycle.However,various internal defects,such as balling,cracks,residual stress and porosity,are inevitably occurred during AM due to the complexity of laser/electron beam-powder interaction,rapid melting and solidification process,and microstructure evolution.The existence of porosity defects can potentially deteriorate the mechanical properties of selective laser melting(SLM)components,such as material stiff ness,hardness,tensile strength,and fatigue resistance performance.Synchrotron X-ray imaging and diffraction are important non-destructive means to elaborately characterize the internal defect characteristics and mechanical properties of AM parts.This paper presents a review on the application of synchrotron X-ray in identifying and verifying the quality and requirement of AM parts.Defects,microstructures and mechanical properties of printed components characterized by synchrotron X-ray imaging and diffraction are summarized in this review.Subsequently,this paper also elaborates on the online characterization of the evolution of the microstructure during AM using synchrotron X-ray imaging,and introduces the method for measuring AM stress by X-ray diffraction(XRD).Finally,the future application of synchrotron X-ray characterization in the AM is prospected.
基金Funded by the National Natural Science Foundation of China(Nos.50972041,61274010)Program for New Century Excellent Talents in University,Ministry of Education of China(No.NCET-09-0135)+2 种基金Research Fund for the Doctoral Program of Higher Education of China(Nos.20124208110005,20124208120006)the Natural Science Foundation of Hubei Province(No.2011CDA81)Science Foundation of Hubei Provincial Department of Education(No.D20131001)
文摘Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possible n-type dopants into the Cu2 O theoretically by using the first-principles calculations based on density functional theory. By systematical analyses of the lattice parameters, the bond length, the electronic structure, the local density of states and the defect formation energy for various doping systems, it is revealed that Ca, Sr, Ba and Be are more suited for n-type doping into Cu2O as shallow donors, compared to Mg which introduces a relatively deep donor level in Cu2O. Meanwhile, Zn and Cd can hardly be doped into Cu2O due to the positive formation energy of relevant defects.
基金Sponsored by the National Natural Science Foundation of China (50801005)
文摘Based on defect chemistry theory and molecular dynamics,the defect formation energy and its relationship with the mechanism of pyrochlore-fluorite phase change were investigated,so as to reveal the underlying mechanism of high-temperature stability of pyrochlore zirconates.Results showed that with the rise of the atom mass of A,the defect formation energies decreased that meant the crystal structure tended to become more disordered.Noticeably,the first nearest cation antisite dominated the pyrochlore disorder transformation process.In addition,it was found that the diffusion of oxygen atoms was far higher than that of cations,and was increased with the temperature,thus also promoting the pyrochlore-fluorite transformation process.
基金the Australian Government Research Training Program Scholarship,and the Australian Research Council through Discovery Projects(DP110101653,DP130103592)。
文摘Laser powder bed fusion(LPBF)has made significant progress in producing solid and porous metal parts with complex shapes and geometries.However,LPBF produced parts often have defects(e.g.,porosity,residual stress,and incomplete melting)that hinder its large-scale industrial commercialization.The LPBF process involves complex heat transfer andfluidflow,and the melt pool is a critical component of the process.The melt pool stability is a critical factor in determining the microstructure,mechanical properties,and corrosion resistance of LPBF produced metal parts.Furthermore,optimizing process parameters for new materials and designed structures is challenging due to the complexity of the LPBF process.This requires numerous trial-and-error cycles to minimize defects and enhance properties.This review examines the behavior of the melt pool during the LPBF process,including its effects and formation mechanisms.This article summarizes the experimental results and simulations of melt pool and identifies various factors that influence its behavior,which facilitates a better understanding of the melt pool's behavior during LPBF.This review aims to highlight key aspects of the investigation of melt pool tracks and microstructural characterization,with the goal of enhancing a better understanding of the relationship between alloy powder-process-microstructure-properties in LPBF from both single-and multi-melt pool track perspectives.By identifying the challenges and opportunities in investigating single-and multi-melt pool tracks,this review could contribute to the advancement of LPBF processes,optimal process window,and quality optimization,which ultimately improves accuracy in process parameters and efficiency in qualifying alloy powders.
基金partially supported by the National Natural Science Foundation of China(Grant No.12032002)Sino-German Mobility Programme(Grant No.M-0210)。
文摘This paper presents a profound study on the formation of three typical types of defects(i.e.,lack of fusion,keyholes,and gas pores)observed in selective laser melting(SLM)printed Inconel 718 samples,along with their correlations with mechanical properties of the samples.Computed tomography,scanning electron microscopy,and mechanical property tests revealed that the three types of defects fall into three stages of porosity evolution classified by recently-proposed dimensionless numbersηm(melting efficiency)andηv(vaporization efficiency).Meanwhile,experimental tests verified that the mechanical properties of products,such as strength and elongation,are remarkably sensitive to lack of fusion.However,these properties are slightly affected by the keyholes and gas pores.An optimal process window characterized by dimensionless numbers is realized by adjusting the processing parameters and employing different powders.This process window allows products to have relatively low defects and high mechanical performances.A quantitative relation between processing parameters,dimensionless numbers,defects,and mechanical properties is established based on these observations.This relation,along with the optimal process window,is believed to enhance the quality of SLM products of Inconel 718 alloy and can be further extended to SLM with other metal materials.
基金Supported by Talent Incubation Funding of School of Materials and Metallurgy(2014CY012)Produce-Learn-Research project of Inner Mongolia University of Science&Technology(PY-201502)
文摘Defect curvature was developed based on our previously proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify vacancy formation energies E_f of mono-vacancies to octa-vacancies in a（5,5） tube. An ab initio calculation results showed that E_f decreased with increasing the defect curvature K_（V_s）（s = 1~8）. The structures with removed carbon atoms along zigzag chain or the tubular axis were the most stable in each kind of Vs, because their corresponding K_（V_s） was the largest. In addition, local product structures disturbed the variation rule of E_f as K_（V_s）. There was an odd-even oscillation rule in the smallest E_f among each kind of Vs as the s value and vacancies V2, V4 and V6 were more stable. The stabilities of the related vacancy structures were confirmed by two dissociation processes.
基金supported by the National Natural Science Foundation of China(Grant No.51531003)
文摘In this study, the defects in 3D printed Zr-based bulk metallic glasses(BMGs) fabricated by selective laser melting(SLM) under different energy densities have been investigated via both experimental and simulation approaches. Different defects, including balling, interlayer pores, open pores and metallurgical pores, are detected in the 3D-printed Zr-based MGs depending on the energy inputs. Balling mainly occurs at a relatively low energy density(E<8.33 J/mm^3) due to the incomplete melting of particles, while interlayer pores and open pores are formed at modest energy densities(E=13.89-16.67 J/mm^3) because of incomplete welding and insufficient filling of molten liquid between layers. Fine metallurgical pores appear on the upper surface at relatively high energy densities(E=20.83-27.78 J/mm^3), which originate from gas escaping from molten pools during rapid solidification of the melt. Computational fluid dynamics(CFD) simulations are carried out to verify the experimental observations. The CFD simulations reveal that the various defects formed in the 3D-printed Zr-based BMG are related to the melt flow behaviours in the molten pools under different energy densities. The present work provides in-depth understandings of defect formation in the SLM process and provides methods for eliminating these defects in order to enhance the mechanical performance of 3D printed BMGs.
基金supported by the National Key Research and Development Program,the National Natural Science Foundation of China(Grant Nos.11334006 and 11504015)the Open Research Fund Program of the State Key Laboratory of Low-dimensional Quantum Physics(Grant No.KF201508)
文摘The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3d transition-metal(TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TMdoping in SnTe with a higher concentration will be difficult unless clustering. In the dilute doping regime, all the magnetic TMatoms are in the high-spin states, indicating that the spin splitting energy of 3d TM is stronger than the crystal splitting energy of the SnTe ligand. Importantly, Mn-doped SnTe has relatively low defect formation energy, largest local magnetic moment, and no defect levels in the bulk gap, suggesting that Mn is a promising magnetic dopant to realize the magnetic order for the theoretically-proposed large-Chern-number quantum anomalous Hall effect(QAHE) in SnTe.
基金supported and funded by the Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic University(IMSIU)(Grant number IMSIU-DDRSP2603)。
文摘A parametric study was performed to explore the effect of runner thickness,filtration,and hydrogen content on the mechanical properties and defect formation in Al-7%Si-0.3%Mg(2L99)sand castings.A two-level full factorial design of experiments was used to statistically evaluate these parameters and the tensile properties were characterized via Weibull distribution analysis.The findings reveal that decreasing the runner thickness from25 mm to 10 mm and using 10 PPI ceramic filters improve mechanical properties by minimizing double oxide film entrainment as confirmed by electron microscopy examination.In addition,lowering hydrogen concentrations within the Al alloy from 0.24 cm^(3)/100 g Al to 0.12 cm^(3)/100 g Al is also shown to enhance casting integrity by suppressing bifilm inflation and subsequent pore formation.ANOVA results indicate that the hydrogen content is the most important factor,contributing 53%to the variability in mechanical properties,followed by filtration(25%)and runner thickness(17%).The optimized casting conditions including thin runners(10 mm thick),melt filtration,and a low hydrogen level(0.12 cm^(3)/100 g Al),result in an approximately 474%increase in the shape factor and a 107%increase in the characteristic life of UTS,as well as an approximately 413%increase in the shape factor and a 149%increase in characteristic life of elongation.The outcomes suggest that controlled filling systems and melt treatment are critical for producing consistent,high integrity aluminum castings in industrial applications.
基金support of the U.S.Department of Energy’s(DOE)Fossil Energy and Carbon Management Advanced Energy Materials Research Program.The research was executed through the National Energy Technology Laboratory’s(NETL)Research and Innovation Center’s Advanced Materials Development Field Work ProposalThis research used resources of the National Energy Research Scientific Computing Center(NERSC),a U.S.DOE Office of Science User Facility supported by the Office of Science under Contract No.DE-AC02-05CH11231 using NERSC awards ALCC-ERCAP0022624 and ALCC-ERCAP0029917.
文摘Environmental barrier coatings(EBC)are crucial for the use of SiC-based ceramic matrix composites in high-temperature combustion environments,yet knowledge of oxygen diffusion in these coatings is limited.This study investigates oxygen diffusion dynamics in theβ-RE_(2)Si_(2)O_(7)system to minimize oxygen penetration in rare earth disilicates.We analyze defect formation energy under varying oxygen conditions,identifying key diffusion mechanisms.In oxygen-rich environments,the most favorable neutral interstitial oxygen diffuses along the[110]direction.In oxygen-poor conditions,neutral oxygen vacancies rotate around Y and Si atoms,exhibiting a diffusivity of 6.59×10^(−22)m^(2)/s at 1500 K forβ-Yb_(2)Si_(2)O_(7).Under intermediate oxygen levels,charged interstitial oxygen diffuses via concerted interstitialcy along the[001]direction with a diffusivity of 6.21×10^(−17)m^(2)/s.Additionally,alloying rare earth Y with Er and Yb increases diffusion barriers,contributing to improved EBC performance in extreme environments.The insights gained provides valuable guidance for designing robust coatings tailored to withstand extreme operational environments.
基金the Youth Innovation Promotion Association of the Chinese Academy of Sciences(No.2021160)the National Natural Science Foundation of China(No.51802319)the Technology and Engineering Center for Space(No.CSU-QZKT-2019-04).
文摘Water-soluble salt-based ceramic cores can be recycled and have excellent high-temperature chemical stability.In this work,vat photopolymerization was successfully applied to water-soluble salt-based ceramic cores for the first time.The powder raw materials of the printing suspension were sodium chloride and alumina.High-precision green bodies were manufactured by optimizing suspensions and parameters.In addition,the postprocessing method was optimized according to the microstructure and mechanical properties.The sintered part had a high bending strength and smooth surface.Finally,the dissolution rate and moisture resistance were compared under different dissolution and storage conditions.Compared to traditional manufacturing methods,vat photopolymerization enables the production of complex structures without molds and reduces production costs.This technology is suitable for the rapid iteration of complex structural parts and can be applied to precision parts in aerospace,military,and other technical fields with high cost-effectiveness and sustainability.
