Gas quenching and vacuum quenching process are widely applied to accelerate solvent volatilization to induce nucleation of perovskites in blade-coating method.In this work,we found these two pre-crystallization proces...Gas quenching and vacuum quenching process are widely applied to accelerate solvent volatilization to induce nucleation of perovskites in blade-coating method.In this work,we found these two pre-crystallization processes lead to different order of crystallization dynamics within the perovskite thin film,resulting in the differences of additive distribution.We then tailor-designed an additive molecule named 1,3-bis(4-methoxyphenyl)thiourea to obtain films with fewer defects and holes at the buried interface,and prepared perovskite solar cells with a certified efficiency of 23.75%.Furthermore,this work also demonstrates an efficiency of 20.18%for the large-area perovskite solar module(PSM)with an aperture area of 60.84 cm^(2).The PSM possesses remarkable continuous operation stability for maximum power point tracking of T_(90)>1000 h in ambient air.展开更多
Dynamic crystallization was introduced to improve the magnetic properties of NdFeB nanocrystalline permanent magnets by optimizing microstructure.The microstructure was studied by X-ray diffraction(XRD)and transmissio...Dynamic crystallization was introduced to improve the magnetic properties of NdFeB nanocrystalline permanent magnets by optimizing microstructure.The microstructure was studied by X-ray diffraction(XRD)and transmission electron microscopy(TEM).It has been determined that,compared with the conventional heat treatment,dynamic crystallization can shorten the crystallization time.Moreover,dynamic crystallization can refine grains,enhance the exchange-coupled interaction among grains,and promote the magnetic properties.As a result,the optimal magnetic properties of Nd_(10.5)(FeCoZr)_(83.4)B_(6.1)(B_(r)=0.685 T,H_(ci)=732 kA·m^(-1),H_(cb)=429 kA·m^(-1),(BH)_(m)=75 kJ·m^(-3))are obtained after dynamic crystallization heat treatment at 700℃for 10 min.展开更多
The computations of the phonon dispersion curves （PDC） of four equiatomic Li-based binary alloys, namely Li0.5Na0.5, Li0.5K0.5, Li0.5Rb0.5 and Li0.5Cs0.5, to second order in the local model potential is discussed in...The computations of the phonon dispersion curves （PDC） of four equiatomic Li-based binary alloys, namely Li0.5Na0.5, Li0.5K0.5, Li0.5Rb0.5 and Li0.5Cs0.5, to second order in the local model potential is discussed in terms of the real-space sum of Born von Karman central force constants. Instead of the concentration average of the force constants of metallic Li, Na, K, Rb and Cs, the pseudo-alloy atom （PAA） is adopted to compute directly the force constants of four equiatomic Li-based binary alloys. The exchange and correlation functions due to Hartree （H） and Ichimaru-Utsumi （IU） are used to investigate the influence of screening effects. The phonon frequencies of four equiatomic Li-based binary alloys in the longitudinal branch are more sensitive to the exchange and correlation effects in comparison with the transverse branches. However, the frequencies in the longitudinal branch are suppressed due to IU-screening function than the frequencies due to static H-screening function.展开更多
A repeated interdiffusion method is described for phase-stable and high-quality （FA,MA）PbI3 film. The crys- tallization and growth of the perovskite films can be well controlled by adjusting the reactant concentrati...A repeated interdiffusion method is described for phase-stable and high-quality （FA,MA）PbI3 film. The crys- tallization and growth of the perovskite films can be well controlled by adjusting the reactant concentrations. With this method, dense, smooth perovskite films with large crystals have been obtained. Finally, a PCE of 16.5% as well as a steady-state efficiency of 16.3% is achieved in the planar perovskite solar cell.展开更多
Molecular dynamics simulations are employed to study the nanometric machining process of single crystal nickel. Atoms from different machining zones had different atomic crystal structures owing to the differences in ...Molecular dynamics simulations are employed to study the nanometric machining process of single crystal nickel. Atoms from different machining zones had different atomic crystal structures owing to the differences in the actions of the cutting tool. The stacking fault tetrahedral was formed by a series of dislocation reactions, and it maintained the stable structure after the dislocation reactions. In addition, evidence of crystal transition and recovery was found by analyzing the number variations in different types of atoms in the primary shear zone, amorphous region, and crystalline region. The effects of machining speed on the cutting force, chip and subsurface defects, and temperature of the contact zone between the tool and workpiece were investigated. The results suggest that higher the machining speed, larger is the cutting force. The degree of amorphousness of chip atoms and the depth and extent of subsurface defects increase with the machining speed. The average friction coefficient first decreases and then increases with the machining speed because of the temperature difference between the chip and machining surface.展开更多
Comprehensive Summary In this work,we have successfully obtained a series of novel copper(I)–iodide clusters(CuI NCs)based assembly materials by combining supramolecular pseudorotaxane ligands{[Mebpe^(+)]PF_(6)^(–)@...Comprehensive Summary In this work,we have successfully obtained a series of novel copper(I)–iodide clusters(CuI NCs)based assembly materials by combining supramolecular pseudorotaxane ligands{[Mebpe^(+)]PF_(6)^(–)@CB[6](CB[6]=cucurbit[6]uril),L’·PF_(6)}and linkers{BPHF@CB[6],[BPHF=C_(14)H_(20)N_(4)(PF_(6))_(2)],L·PF_(6)},including discrete cluster CuI 1 and extended cluster organic frameworks MORF 1 and MORF 2.CuI 1 can be described as a dumbbell-shaped molecule with its body-centered site and two vertexes respectively occupied by one[Cu_(5)I_(6)]^(–)cluster and two CB[6]held together by two L’·PF_(6) ligands.The crystal structures of MORF 1 and MORF 2 are 1D anionic chain and four-fold interpenetrated 3D cationic diamondoid structure,respectively,which all featured intriguing alternating CB[6]and CuI NCs.展开更多
The growth kinetics of ice are modeled using the Water Potential from Adaptive Force Matching for Ice and Liquid （WAIL） potential with molecular dynamics. The all-atom WAIL model provides a good description of the p...The growth kinetics of ice are modeled using the Water Potential from Adaptive Force Matching for Ice and Liquid （WAIL） potential with molecular dynamics. The all-atom WAIL model provides a good description of the properties of both ice and liquid with an equilibrium temperature of 270 K at 1 bar. The growth kinetics captured by this model can thus reflect those of real ice. Our simulation indicates that the growth rate of ice on the basal plane is fastest at approximately 20 K supercooling, consistent with experimental findings, where the growth rate increases monotonically as the supercooling increases to 18 K. The key factors that control the growth kinetics leading to the optimal growth temperature are investigated. The simulation revealed a bilayer-by-bilayer growth mechanism on the basal plane that proceeds in two steps. Whereas water molecules lose translational motion and become ice-like quickly, the establishment of orientational order to form ice is a slow and activated process. Enhanced by the templating effect of sublayers, the rapid reduction in translational motion in the formation of the prefreezing layer might explain the significantly faster growth rate relative to the nucleation rate of water. Whereas remelting of the prefreezing layer is observed at low supercooling and may be responsible for the lower growth rate close to the melting temperature, the slow orientational ordering of the prefreezing layer into the final ice conformation is partly responsible for the reduced growth rate at deeper supercooling.展开更多
Inspired by nature,dynamic self-organized helical superstructures are becoming attractive as building blocks in soft photonic crystals and advanced chiroptical devices.Herein,a chirality invertible hydrazone photoswit...Inspired by nature,dynamic self-organized helical superstructures are becoming attractive as building blocks in soft photonic crystals and advanced chiroptical devices.Herein,a chirality invertible hydrazone photoswitch,possessing high helical twisting power(HTP)was judiciously designed and synthesized.Due to the photoinduced configuration changes of the hydrazone photoswitch,it displayed superior thermal stability and strikingly reversible HTP changes.By incorporating a novel chiral hydrazone(CH)into the liquid crystal(LC)host,a handedness invertible cholesteric liquid crystal(CLC)helical superstructure with high thermal stability and light-modulated photonic bandgap was prepared.We inferred that the mechanism of chirality inversion of the novel CH photoswitch derived from changes in the dihedral angle between the two naphthalene rings induced by hydrazone isomerization.Therefore,the influence of chemical structures on its photoresponsiveness was explored.Finally,the potential applications of this advanced light-driven CLC in soft photonic crystals,showing erasable and rewritable colorful patterns and chiroptical templates to induce handedness invertible circularly polarized luminescence were illustrated.展开更多
基金supported by National Natural Science Foundation of China(62104082)Guangdong Basic and Applied Basic Research Foundation(2022A1515010746,2022A1515011228,and 2022B1515120006)the Science and Technology Program of Guangzhou(202201010458).
文摘Gas quenching and vacuum quenching process are widely applied to accelerate solvent volatilization to induce nucleation of perovskites in blade-coating method.In this work,we found these two pre-crystallization processes lead to different order of crystallization dynamics within the perovskite thin film,resulting in the differences of additive distribution.We then tailor-designed an additive molecule named 1,3-bis(4-methoxyphenyl)thiourea to obtain films with fewer defects and holes at the buried interface,and prepared perovskite solar cells with a certified efficiency of 23.75%.Furthermore,this work also demonstrates an efficiency of 20.18%for the large-area perovskite solar module(PSM)with an aperture area of 60.84 cm^(2).The PSM possesses remarkable continuous operation stability for maximum power point tracking of T_(90)>1000 h in ambient air.
基金This work was financially supported by New Century Excellent Person Support Program of China(No.NCET-04-0873)Science Found for Distinguished Young Scholars of Sichuan Province(No.03ZQ026-006)Major Science Plan of Sichuan Province(No.03GG009-006).
文摘Dynamic crystallization was introduced to improve the magnetic properties of NdFeB nanocrystalline permanent magnets by optimizing microstructure.The microstructure was studied by X-ray diffraction(XRD)and transmission electron microscopy(TEM).It has been determined that,compared with the conventional heat treatment,dynamic crystallization can shorten the crystallization time.Moreover,dynamic crystallization can refine grains,enhance the exchange-coupled interaction among grains,and promote the magnetic properties.As a result,the optimal magnetic properties of Nd_(10.5)(FeCoZr)_(83.4)B_(6.1)(B_(r)=0.685 T,H_(ci)=732 kA·m^(-1),H_(cb)=429 kA·m^(-1),(BH)_(m)=75 kJ·m^(-3))are obtained after dynamic crystallization heat treatment at 700℃for 10 min.
文摘The computations of the phonon dispersion curves （PDC） of four equiatomic Li-based binary alloys, namely Li0.5Na0.5, Li0.5K0.5, Li0.5Rb0.5 and Li0.5Cs0.5, to second order in the local model potential is discussed in terms of the real-space sum of Born von Karman central force constants. Instead of the concentration average of the force constants of metallic Li, Na, K, Rb and Cs, the pseudo-alloy atom （PAA） is adopted to compute directly the force constants of four equiatomic Li-based binary alloys. The exchange and correlation functions due to Hartree （H） and Ichimaru-Utsumi （IU） are used to investigate the influence of screening effects. The phonon frequencies of four equiatomic Li-based binary alloys in the longitudinal branch are more sensitive to the exchange and correlation effects in comparison with the transverse branches. However, the frequencies in the longitudinal branch are suppressed due to IU-screening function than the frequencies due to static H-screening function.
基金supported by the National Key Basic Research Program (No.2012CB932903)Natural Science Foundation of China (Nos. 51402348,51421002,91433205,21173260,11474333 and 91233202)
文摘A repeated interdiffusion method is described for phase-stable and high-quality （FA,MA）PbI3 film. The crys- tallization and growth of the perovskite films can be well controlled by adjusting the reactant concentrations. With this method, dense, smooth perovskite films with large crystals have been obtained. Finally, a PCE of 16.5% as well as a steady-state efficiency of 16.3% is achieved in the planar perovskite solar cell.
基金supported by the National Natural Science Foundation of China(Grant Nos,51375082)
文摘Molecular dynamics simulations are employed to study the nanometric machining process of single crystal nickel. Atoms from different machining zones had different atomic crystal structures owing to the differences in the actions of the cutting tool. The stacking fault tetrahedral was formed by a series of dislocation reactions, and it maintained the stable structure after the dislocation reactions. In addition, evidence of crystal transition and recovery was found by analyzing the number variations in different types of atoms in the primary shear zone, amorphous region, and crystalline region. The effects of machining speed on the cutting force, chip and subsurface defects, and temperature of the contact zone between the tool and workpiece were investigated. The results suggest that higher the machining speed, larger is the cutting force. The degree of amorphousness of chip atoms and the depth and extent of subsurface defects increase with the machining speed. The average friction coefficient first decreases and then increases with the machining speed because of the temperature difference between the chip and machining surface.
基金the National Natural Science Foundation of China(Nos.U21A20277,21975065,22101264,21825106)the China Postdoctoral Science Foundation(No.2021TQ0292)the Excellent Youth Foundation of Henan Scientific Committee(No.232300421022).
文摘Comprehensive Summary In this work,we have successfully obtained a series of novel copper(I)–iodide clusters(CuI NCs)based assembly materials by combining supramolecular pseudorotaxane ligands{[Mebpe^(+)]PF_(6)^(–)@CB[6](CB[6]=cucurbit[6]uril),L’·PF_(6)}and linkers{BPHF@CB[6],[BPHF=C_(14)H_(20)N_(4)(PF_(6))_(2)],L·PF_(6)},including discrete cluster CuI 1 and extended cluster organic frameworks MORF 1 and MORF 2.CuI 1 can be described as a dumbbell-shaped molecule with its body-centered site and two vertexes respectively occupied by one[Cu_(5)I_(6)]^(–)cluster and two CB[6]held together by two L’·PF_(6) ligands.The crystal structures of MORF 1 and MORF 2 are 1D anionic chain and four-fold interpenetrated 3D cationic diamondoid structure,respectively,which all featured intriguing alternating CB[6]and CuI NCs.
基金This work was supported by the National Basic Research Program of China under Grant No. 2015CB856801, the National Natural Science Foundation of China under Grant Nos. 11525520 and 11290162/A040106, and the National Key R＆D Program under Grant No. 2016YFA0300901. The computer re- sources for this study were provided by the Arkansas High Per- formance Computational Center through grant MRI-R2 0959124 provided by the NSF of USA.
文摘The growth kinetics of ice are modeled using the Water Potential from Adaptive Force Matching for Ice and Liquid （WAIL） potential with molecular dynamics. The all-atom WAIL model provides a good description of the properties of both ice and liquid with an equilibrium temperature of 270 K at 1 bar. The growth kinetics captured by this model can thus reflect those of real ice. Our simulation indicates that the growth rate of ice on the basal plane is fastest at approximately 20 K supercooling, consistent with experimental findings, where the growth rate increases monotonically as the supercooling increases to 18 K. The key factors that control the growth kinetics leading to the optimal growth temperature are investigated. The simulation revealed a bilayer-by-bilayer growth mechanism on the basal plane that proceeds in two steps. Whereas water molecules lose translational motion and become ice-like quickly, the establishment of orientational order to form ice is a slow and activated process. Enhanced by the templating effect of sublayers, the rapid reduction in translational motion in the formation of the prefreezing layer might explain the significantly faster growth rate relative to the nucleation rate of water. Whereas remelting of the prefreezing layer is observed at low supercooling and may be responsible for the lower growth rate close to the melting temperature, the slow orientational ordering of the prefreezing layer into the final ice conformation is partly responsible for the reduced growth rate at deeper supercooling.
基金supported by the National Natural Science Foundation of China(grant nos.52202081,52073028,52073081,and 51720105002)the Natural Science Foundation of Jiangxi Province,China(grant no.20232BAB204030).
文摘Inspired by nature,dynamic self-organized helical superstructures are becoming attractive as building blocks in soft photonic crystals and advanced chiroptical devices.Herein,a chirality invertible hydrazone photoswitch,possessing high helical twisting power(HTP)was judiciously designed and synthesized.Due to the photoinduced configuration changes of the hydrazone photoswitch,it displayed superior thermal stability and strikingly reversible HTP changes.By incorporating a novel chiral hydrazone(CH)into the liquid crystal(LC)host,a handedness invertible cholesteric liquid crystal(CLC)helical superstructure with high thermal stability and light-modulated photonic bandgap was prepared.We inferred that the mechanism of chirality inversion of the novel CH photoswitch derived from changes in the dihedral angle between the two naphthalene rings induced by hydrazone isomerization.Therefore,the influence of chemical structures on its photoresponsiveness was explored.Finally,the potential applications of this advanced light-driven CLC in soft photonic crystals,showing erasable and rewritable colorful patterns and chiroptical templates to induce handedness invertible circularly polarized luminescence were illustrated.
