Micron-sized silicon anodes offer significant industrial advantages over nanoscale counterparts due to their cost-effectiveness and scalability.However,their practical applications are significantly hindered by severe...Micron-sized silicon anodes offer significant industrial advantages over nanoscale counterparts due to their cost-effectiveness and scalability.However,their practical applications are significantly hindered by severe stress-induced fragmentation,leading to rapid capacity decay.Addressing this challenge,we introduce a novel dual-conformal encapsulated micron-sized porous Si(μm-pSi)anode by utilizingμm-Si recycled from the photovoltaic industry as the Si precursor.This encapsulation design of the internal conformal SiO_(x)/C layer and external Ti_(3)C_(2)Tx MXene layer forms intergranular and intragranular protective skins onμm-pSi,ensuring simultaneous mechanical and electrochemical stability for efficient Li+storage.As a result,the fabricated WpSi@SiO_(x)/C@MXene anode demonstrates an exceptional cycling performance,delivering 535.1 mA h g^(−1)after 1500 cycles at 5 A g^(−1)with a minimal capacity decay of 0.003%per cycle.Chemo-mechanical modeling and SEI analysis reveal that the dual-conformal coating achieves exceptional mechanical and electrochemical stability through robust mechanical confinement and ultra-fast Li+diffusion kinetics during lithiation,coupled with a Li_(2)CO_(3)/LiF-rich hybrid SEI that facilitates Li+transport,collectively enabling rate-insensitive stress evolution,long-term structural durability,and stable cycling under high-rate conditions.This work provides a compelling design strategy for leveraging sustainableμm-Si to achieve high-rate and long-life lithium-ion batteries.展开更多
In this study, density functional theory in improved flat waves’ framework has been used. First of all, characterization, elastic and half-metallic properties of the CrSb-ZB compound at (GGA & LDA) and GGA + U ap...In this study, density functional theory in improved flat waves’ framework has been used. First of all, characterization, elastic and half-metallic properties of the CrSb-ZB compound at (GGA & LDA) and GGA + U approximation are calculated. The elastic calculations indicate that the CrSb-ZB is a ductile material. However, the calculation of Deby temperature indicates that the CrSb-ZB is meta-stable. The half-metallicity character is also preserved at CrSb/InP (001) interface by GGA + U. The conduction band minimum (CBM) of CrSb in the minority spin case lies about 1.26 eV above that of GaSb, suggesting that the major spin can be injected into GaSb without being flipped to the conduction bands of the minor spin.展开更多
Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established the...Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function（ELF）.展开更多
In order to modify the interface, Si ON coating was introduced on the surface of silicon nitride fiber by perhydropolysilazane conversion method. Si-3N4f/SiO2 and Si-3N4f/Si ONc/SiO2 composites were prepared by sol-ge...In order to modify the interface, Si ON coating was introduced on the surface of silicon nitride fiber by perhydropolysilazane conversion method. Si-3N4f/SiO2 and Si-3N4f/Si ONc/SiO2 composites were prepared by sol-gel method to explore the influence of Si ON coating on the mechanical properties of composites.The results show that with the protection of Si ON coating, Si-3N4fiber enjoys a strength increase of up to 24.1% and Si-3N4f/Si ONc/SiO2 composites have a tensile strength of 170.5 MPa and a modulus of26.9 GPa, respectively. After 1000℃ annealing in air for 1 h, Si-3N4f/Si ONc/SiO2 composites retain 65.0%of their original strength and show a better toughness than Si-3N4f/SiO2 composites. The improvement of mechanical properties is attributing to the healing effect of Si ON coating as well as its intermediate coefficient of thermal expansion between Si-3N4fiber and SiO2 matrix.展开更多
The microstructure of primary Mg_(2)Si and the interface of Mg_(2)Si/α-Mg modified by Sn and Sb elements in an as-cast Mg-5Sn-2Si-1.5Al-1Zn-0.8Sb(wt.%) alloy were investigated.In the primary Mg_(2)Si phase not only t...The microstructure of primary Mg_(2)Si and the interface of Mg_(2)Si/α-Mg modified by Sn and Sb elements in an as-cast Mg-5Sn-2Si-1.5Al-1Zn-0.8Sb(wt.%) alloy were investigated.In the primary Mg_(2)Si phase not only the Si atoms but also the Mg atoms could be substituted by Sn and Sb atoms,resulting in the slightly reduced lattice constant a of 0.627 nm.An OR of Mg_(2)Si phase and α-Mg in the form of[001]Mg_(2)Si‖[01■1]α,(220)Mg_(2)Si‖(0■12)αwas discovered.Between primary Mg_(2)Si phase and α-Mg matrix two transitional nano-particle layers were formed.In the rim region of primary Mg_(2)Si particle,Mg_(2)Sn precipitates sizing from 5 nm to 50 nm were observed.Adjacent to the boundary of primary Mg_(2)Si particle,luxuriant columnar crystals of primary Mg_(2)Sn phase with width of about 25 nm and length of about100 nm were distributed on the α-Mg matrix.The lattice constant of the Mg_(2)Sn precipitate in primary Mg_(2)Si particle was about 0.756 nm.Three ORs between Mg_(2)Sn and Mg_(2)Si were found,in which the Mg_(2)Sn precipitates had strong bonding interfaces with Mg_(2)Si phase.Three new minor ORs between Mg_(2)Sn phase and α-Mg were found.The lattice constant of primary Mg_(2)Sn phase was enlarged to 0.813 nm owing to the solution of Sn and Sb atoms.Primary Mg_(2)Sn had edge-to-edge interfaces with α-Mg.Therefore,the primary Mg_(2)Si particle and α-Mg were united and the interfacial adhesion was improved by the two nano-particles layers of Mg_(2)Sn phase.展开更多
High silicon content Al-Si composites with a composition of Al-40 wt% Si were fabricated via a highenergy ball milling method. The microstructure evolution of Al-40 wt% Si milled powders and sintered composites has be...High silicon content Al-Si composites with a composition of Al-40 wt% Si were fabricated via a highenergy ball milling method. The microstructure evolution of Al-40 wt% Si milled powders and sintered composites has been thoroughly studied by scanning electron microscopy, X-ray diffraction, energydispersive spectrometry and high-resolution transmission electron microscopy. The mechanism of ball milling Al-40 wt% Si powders has been disclosed in detail: fracture mechanism dominating in the early stages, followed by the agglomeration mechanism, finally reaching the balance between the fragments and the agglomerates. It has been found that the average particle sizes of mixed Al-Si powders can be refined to the nanoscale, and the crystallite sizes of Al and Si have been reduced to 10nm and 62nm upon milling for 2h–50h, respectively. The finally formed Al-Si interfaces after ball milling for 50h are wellcohesive. A dense and homogenous Al-40 wt% Si composite have been achieved by solid-state sintering at550?C. The results thus provide an effective support for producing bulk nanostructured Al-Si composites.展开更多
The electron transport behavior across the interface plays an important role in determining the performance of op- toelectronic devices based on heterojunctions. Here through growing CdS thin film on silicon nanoporou...The electron transport behavior across the interface plays an important role in determining the performance of op- toelectronic devices based on heterojunctions. Here through growing CdS thin film on silicon nanoporous pillar array, an untraditional, nonplanar, and multi-interface CdS/Si nanoheterojunction is prepared. The current density versus voltage curve is measured and an obvious rectification effect is observed. Based on the fitting results and model analyses on the forward and reverse conduction characteristics, the electron transport mechanism under low forward bias, high forward bias, and reverse bias are attributed to the Ohmic regime, space-charge-limited current regime, and modified Poole-Frenkel regime respectively. The forward and reverse electrical behaviors are found to be highly related to the distribution of inter- facial trap states and the existence of localized electric field respectively. These results might be helpful for optimizing the preparing procedures to realize high-performance silicon-based CdS optoelectronic devices.展开更多
Efficient thermal management is critical to the reliability and performance of nanoscale electronic and photonic devices,particularly those incorporating multilayer structures.In this study,non-equilibrium molecular d...Efficient thermal management is critical to the reliability and performance of nanoscale electronic and photonic devices,particularly those incorporating multilayer structures.In this study,non-equilibrium molecular dynamics simulations were conducted to systematically investigate the effects of temperature,penetration depth,and Si layer thickness on the interfacial thermal resistance(ITR)in nanometer-scale Mo/Si multilayers,widely employed in extreme ultraviolet lithography.The results indicate that:(i)temperature variations exert a negligible influence on the ITR of amorphous Mo/Si interfaces,which remains stable across the range of 200-900 K;(ii)increasing penetration depth enhances the overlap of phonon density of states,thereby significantly reducing ITR;(iii)the ITR decreases with increasing Si thickness up to4.2 nm due to quasi-ballistic phonon transport,but rises again as phonon scattering becomes more pronounced at larger thicknesses.This study provides quantitative insights into heat transfer mechanisms at amorphous interfaces and also offers a feasible strategy for tailoring interfacial thermal transport through structural design.展开更多
The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects.The depassivation of these defects suggests that the deep levels associated with the defects are reactivated,aff...The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects.The depassivation of these defects suggests that the deep levels associated with the defects are reactivated,affecting the performance of devices.This work simulates the depassivation reactions between holes and passivated amorphous-SiO_(2)/Si interface defects(HP_(b)+h→P_(b)+H^(+)).The climbing image nudged elastic band method is used to calculate the reaction curves and the barriers.In addition,the atomic charges of the initial and final structures are analyzed by the Bader charge method.It is shown that more than one hole is trapped by the defects,which is implied by the reduction in the total number of valence electrons on the active atoms.The results indicate that the depassivation of the defects by the holes actually occurs in three steps.In the first step,a hole is captured by the passivated defect,resulting in the stretching of the Si-H bond.In the second step,the defect captures one more hole,which may contribute to the breaking of the Si-H bond.The H atom is released as a proton and the Si atom is three-coordinated and positively charged.In the third step,an electron is captured by the Si atom,and the Si atom becomes neutral.In this step,a Pb-type defect is reactivated.展开更多
It is well known that in the process of thermal oxidation of silicon,there are P_(b)-type defects at amorphous silicon dioxide/silicon(a-SiO_(2)/Si)interface due to strain.These defects have a very important impact on...It is well known that in the process of thermal oxidation of silicon,there are P_(b)-type defects at amorphous silicon dioxide/silicon(a-SiO_(2)/Si)interface due to strain.These defects have a very important impact on the performance and reliability of semiconductor devices.In the process of passivation,hydrogen is usually used to inactivate P_(b)-type defects by the reaction P_(b)+H_(2)→P_(b)H+H.At the same time,P_(b)H centers dissociate according to the chemical reaction P_(b)H→P_(b)+H.Therefore,it is of great significance to study the balance of the passivation and dissociation.In this work,the reaction mechanisms of passivation and dissociation of the P_(b)-type defects are investigated by first-principles calculations.The reaction rates of the passivation and dissociation are calculated by the climbing image-nudged elastic band(CI-NEB)method and harmonic transition state theory(HTST).By coupling the rate equations of the passivation and dissociation reactions,the equilibrium density ratio of the saturated interfacial dangling bonds and interfacial defects(P_(b),P_(b)0,and P_(b)1)at different temperatures is calculated.展开更多
By using newly developed CuNi5~25Ti16~28 B rapldly solidifled brazing filler the joining of Si3 N4/1.25Cr-0.5Mo steel has been carried out with interlayer method. If employing the interlayer structure of steel (0.2 mm...By using newly developed CuNi5~25Ti16~28 B rapldly solidifled brazing filler the joining of Si3 N4/1.25Cr-0.5Mo steel has been carried out with interlayer method. If employing the interlayer structure of steel (0.2 mm)/W (2.0 mm)/Ni(0.2 mm), the joint strength can be increased greatly compared with employing that of Ni/W/Ni, and the three point bend strength of the Joint shows the value of 261 MPa. The metallurgical behaviour at the interface between Si3N4 and the interlayer has been studied. It is found that Fe participated in the interfacial reactions between Si3N4 and the brazing filler at the Si3N4/steel (0.2 mm) interface and the compound Fe5Si3 was produced. However, since the reactions of Fe with the active Ti are weaker than those of Ni with Ti, the normal inter facial reactions were still assured at the interface of Si3N4/steel (0.2 mm) instead of Si3N4/Ni (0.2 mm), resulting in the improvement of the joint strength. The mechanism of the formation of Fe5Si3 is also discussed. Finally, some ideas to further ameliorate and simplify the interlayer structure are put forward.展开更多
The microstructure,elemental distribution,phase composition,and thickness of intermetallic layers between high-strength low-alloy steel(H420)/mild carbon steel(DC51)and Al–43.4Zn–1.6Si(wt.%)(galvalume,GL)alloy were ...The microstructure,elemental distribution,phase composition,and thickness of intermetallic layers between high-strength low-alloy steel(H420)/mild carbon steel(DC51)and Al–43.4Zn–1.6Si(wt.%)(galvalume,GL)alloy were comparatively investigated.The experimental results reveal that the interfacial reaction layer was composed of Fe2Al5,Fe4Al13,and Al8Fe2Si intermetallic compounds.Moreover,the growth curves of the Fe2Al5 and Fe4Al13 intermetallic layers fit the parabolic law well,and the total thickness of the intermetallic layers of H420+GL was almost the same as that of DC51+GL.However,the thickness of the Fe2Al5 layer in H420+GL was thinner than that in DC51+GL.In addition,first-principle calculations were performed to explore the effect of Mn on the growth of the Fe2Al5 intermetallic phase,and the results indicate that Mn substitution in Fe2Al5 removes electronic charge from the Al atoms,thus decreasing the thickness of the Fe2Al5 interface layer.展开更多
Interaction behaviors between Al-Si, Zn-Al alloys and Al2O)3p)/6061Al composite at different heating temperatures were investigated. It is found that Al2O)3p)/6061Al composite can be wetted well by AlSi-1, AlSi-4 and ...Interaction behaviors between Al-Si, Zn-Al alloys and Al2O)3p)/6061Al composite at different heating temperatures were investigated. It is found that Al2O)3p)/6061Al composite can be wetted well by AlSi-1, AlSi-4 and Zn-Al alloys and an interaction layer forms between the alloy and composite during interaction. Little Al-Si alloys remain on the surface when they fully wet the composite and Si element in Al-Si alloy diffuses into composite entirely and assembles in the composite near the interface of Al-Si alloy/composite to form a Si-rich zone. The microstructure in interaction layer with Si penetration is still dense. Much more residual Zn-Al alloy exists on the surface of composite when it wets the composite, and porosities appear at the interface of Zn-Al alloy/composite. The penetration of elements Zn, Cu of Zn-Al alloy into composite leads to the generation of shrinkage cavities in the interaction layer and makes the microstructure of Al2O)3p)/6061Al composite loose.展开更多
基金the financial support from the Natural Science Foundation of Shanghai(23ZR1423800)Open Research Fund of Shanghai Key Laboratory of Green Chemistry and Chemical Processes(East China Normal University,202503)+1 种基金State Key Laboratory of Advanced Fiber Materials(Donghua University,KF2406)Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education),Nankai University。
文摘Micron-sized silicon anodes offer significant industrial advantages over nanoscale counterparts due to their cost-effectiveness and scalability.However,their practical applications are significantly hindered by severe stress-induced fragmentation,leading to rapid capacity decay.Addressing this challenge,we introduce a novel dual-conformal encapsulated micron-sized porous Si(μm-pSi)anode by utilizingμm-Si recycled from the photovoltaic industry as the Si precursor.This encapsulation design of the internal conformal SiO_(x)/C layer and external Ti_(3)C_(2)Tx MXene layer forms intergranular and intragranular protective skins onμm-pSi,ensuring simultaneous mechanical and electrochemical stability for efficient Li+storage.As a result,the fabricated WpSi@SiO_(x)/C@MXene anode demonstrates an exceptional cycling performance,delivering 535.1 mA h g^(−1)after 1500 cycles at 5 A g^(−1)with a minimal capacity decay of 0.003%per cycle.Chemo-mechanical modeling and SEI analysis reveal that the dual-conformal coating achieves exceptional mechanical and electrochemical stability through robust mechanical confinement and ultra-fast Li+diffusion kinetics during lithiation,coupled with a Li_(2)CO_(3)/LiF-rich hybrid SEI that facilitates Li+transport,collectively enabling rate-insensitive stress evolution,long-term structural durability,and stable cycling under high-rate conditions.This work provides a compelling design strategy for leveraging sustainableμm-Si to achieve high-rate and long-life lithium-ion batteries.
文摘In this study, density functional theory in improved flat waves’ framework has been used. First of all, characterization, elastic and half-metallic properties of the CrSb-ZB compound at (GGA & LDA) and GGA + U approximation are calculated. The elastic calculations indicate that the CrSb-ZB is a ductile material. However, the calculation of Deby temperature indicates that the CrSb-ZB is meta-stable. The half-metallicity character is also preserved at CrSb/InP (001) interface by GGA + U. The conduction band minimum (CBM) of CrSb in the minority spin case lies about 1.26 eV above that of GaSb, suggesting that the major spin can be injected into GaSb without being flipped to the conduction bands of the minor spin.
基金Supported by the National Grand Fundamental Research 973 Program of China (No. 51310Z07-3) and the Research Program of Application of Sichuan Department of Science and Technology (No. 02GY029-006)
文摘Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function（ELF）.
基金the financial support from the National Natural Science Foundation of China (Grant No. 51702361)the Natural Science Foundation of Hunan Province (Grant No. 2017JJ3353)
文摘In order to modify the interface, Si ON coating was introduced on the surface of silicon nitride fiber by perhydropolysilazane conversion method. Si-3N4f/SiO2 and Si-3N4f/Si ONc/SiO2 composites were prepared by sol-gel method to explore the influence of Si ON coating on the mechanical properties of composites.The results show that with the protection of Si ON coating, Si-3N4fiber enjoys a strength increase of up to 24.1% and Si-3N4f/Si ONc/SiO2 composites have a tensile strength of 170.5 MPa and a modulus of26.9 GPa, respectively. After 1000℃ annealing in air for 1 h, Si-3N4f/Si ONc/SiO2 composites retain 65.0%of their original strength and show a better toughness than Si-3N4f/SiO2 composites. The improvement of mechanical properties is attributing to the healing effect of Si ON coating as well as its intermediate coefficient of thermal expansion between Si-3N4fiber and SiO2 matrix.
基金supported by the National Natural Science Foundation of China [51571086]Research Fund for Doctoral Program of Henan Polytechnic University [B2015-14]。
文摘The microstructure of primary Mg_(2)Si and the interface of Mg_(2)Si/α-Mg modified by Sn and Sb elements in an as-cast Mg-5Sn-2Si-1.5Al-1Zn-0.8Sb(wt.%) alloy were investigated.In the primary Mg_(2)Si phase not only the Si atoms but also the Mg atoms could be substituted by Sn and Sb atoms,resulting in the slightly reduced lattice constant a of 0.627 nm.An OR of Mg_(2)Si phase and α-Mg in the form of[001]Mg_(2)Si‖[01■1]α,(220)Mg_(2)Si‖(0■12)αwas discovered.Between primary Mg_(2)Si phase and α-Mg matrix two transitional nano-particle layers were formed.In the rim region of primary Mg_(2)Si particle,Mg_(2)Sn precipitates sizing from 5 nm to 50 nm were observed.Adjacent to the boundary of primary Mg_(2)Si particle,luxuriant columnar crystals of primary Mg_(2)Sn phase with width of about 25 nm and length of about100 nm were distributed on the α-Mg matrix.The lattice constant of the Mg_(2)Sn precipitate in primary Mg_(2)Si particle was about 0.756 nm.Three ORs between Mg_(2)Sn and Mg_(2)Si were found,in which the Mg_(2)Sn precipitates had strong bonding interfaces with Mg_(2)Si phase.Three new minor ORs between Mg_(2)Sn phase and α-Mg were found.The lattice constant of primary Mg_(2)Sn phase was enlarged to 0.813 nm owing to the solution of Sn and Sb atoms.Primary Mg_(2)Sn had edge-to-edge interfaces with α-Mg.Therefore,the primary Mg_(2)Si particle and α-Mg were united and the interfacial adhesion was improved by the two nano-particles layers of Mg_(2)Sn phase.
基金financially supported by the National Natural Science Foundation of China (No.51571148)the National Key Research and Development Program of China (No.2017YFE0302600 and No.2017YFB0701801)the Thousand Talents Program for Distinguished Young Scholars of China
文摘High silicon content Al-Si composites with a composition of Al-40 wt% Si were fabricated via a highenergy ball milling method. The microstructure evolution of Al-40 wt% Si milled powders and sintered composites has been thoroughly studied by scanning electron microscopy, X-ray diffraction, energydispersive spectrometry and high-resolution transmission electron microscopy. The mechanism of ball milling Al-40 wt% Si powders has been disclosed in detail: fracture mechanism dominating in the early stages, followed by the agglomeration mechanism, finally reaching the balance between the fragments and the agglomerates. It has been found that the average particle sizes of mixed Al-Si powders can be refined to the nanoscale, and the crystallite sizes of Al and Si have been reduced to 10nm and 62nm upon milling for 2h–50h, respectively. The finally formed Al-Si interfaces after ball milling for 50h are wellcohesive. A dense and homogenous Al-40 wt% Si composite have been achieved by solid-state sintering at550?C. The results thus provide an effective support for producing bulk nanostructured Al-Si composites.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61176044 and 11074224)the Science and Technology Project for Innovative Scientist of Henan Province,China(Grant No.1142002510017)the Science and Technology Project on Key Problems of Henan Province,China(Grant No.082101510007)
文摘The electron transport behavior across the interface plays an important role in determining the performance of op- toelectronic devices based on heterojunctions. Here through growing CdS thin film on silicon nanoporous pillar array, an untraditional, nonplanar, and multi-interface CdS/Si nanoheterojunction is prepared. The current density versus voltage curve is measured and an obvious rectification effect is observed. Based on the fitting results and model analyses on the forward and reverse conduction characteristics, the electron transport mechanism under low forward bias, high forward bias, and reverse bias are attributed to the Ohmic regime, space-charge-limited current regime, and modified Poole-Frenkel regime respectively. The forward and reverse electrical behaviors are found to be highly related to the distribution of inter- facial trap states and the existence of localized electric field respectively. These results might be helpful for optimizing the preparing procedures to realize high-performance silicon-based CdS optoelectronic devices.
基金supported by the National Natural Science Foundation of China(Grant No.52206092)the National Key R&D Program of China(Grant No.2024YFF0508900)+1 种基金the Big Data Computing Center of Southeast Universitythe Center for Fundamental and Interdisciplinary Sciences of Southeast University。
文摘Efficient thermal management is critical to the reliability and performance of nanoscale electronic and photonic devices,particularly those incorporating multilayer structures.In this study,non-equilibrium molecular dynamics simulations were conducted to systematically investigate the effects of temperature,penetration depth,and Si layer thickness on the interfacial thermal resistance(ITR)in nanometer-scale Mo/Si multilayers,widely employed in extreme ultraviolet lithography.The results indicate that:(i)temperature variations exert a negligible influence on the ITR of amorphous Mo/Si interfaces,which remains stable across the range of 200-900 K;(ii)increasing penetration depth enhances the overlap of phonon density of states,thereby significantly reducing ITR;(iii)the ITR decreases with increasing Si thickness up to4.2 nm due to quasi-ballistic phonon transport,but rises again as phonon scattering becomes more pronounced at larger thicknesses.This study provides quantitative insights into heat transfer mechanisms at amorphous interfaces and also offers a feasible strategy for tailoring interfacial thermal transport through structural design.
基金Project supported by the Science Challenge Project(Grant No.TZ2016003-1-105)Tianjin Natural Science Foundation,China(Grant No.20JCZDJC00750)the Fundamental Research Funds for the Central Universities—Nankai University(Grant Nos.63211107 and 63201182)。
文摘The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects.The depassivation of these defects suggests that the deep levels associated with the defects are reactivated,affecting the performance of devices.This work simulates the depassivation reactions between holes and passivated amorphous-SiO_(2)/Si interface defects(HP_(b)+h→P_(b)+H^(+)).The climbing image nudged elastic band method is used to calculate the reaction curves and the barriers.In addition,the atomic charges of the initial and final structures are analyzed by the Bader charge method.It is shown that more than one hole is trapped by the defects,which is implied by the reduction in the total number of valence electrons on the active atoms.The results indicate that the depassivation of the defects by the holes actually occurs in three steps.In the first step,a hole is captured by the passivated defect,resulting in the stretching of the Si-H bond.In the second step,the defect captures one more hole,which may contribute to the breaking of the Si-H bond.The H atom is released as a proton and the Si atom is three-coordinated and positively charged.In the third step,an electron is captured by the Si atom,and the Si atom becomes neutral.In this step,a Pb-type defect is reactivated.
基金Project supported by the Science Challenge Project,China(Grant No.TZ2016003-1-105)the Tianjin Natural Science Foundation,China(Grant No.20JCZDJC00750)the Fundamental Research Funds for the Central Universities,Nankai University(Grant Nos.63211107 and 63201182).
文摘It is well known that in the process of thermal oxidation of silicon,there are P_(b)-type defects at amorphous silicon dioxide/silicon(a-SiO_(2)/Si)interface due to strain.These defects have a very important impact on the performance and reliability of semiconductor devices.In the process of passivation,hydrogen is usually used to inactivate P_(b)-type defects by the reaction P_(b)+H_(2)→P_(b)H+H.At the same time,P_(b)H centers dissociate according to the chemical reaction P_(b)H→P_(b)+H.Therefore,it is of great significance to study the balance of the passivation and dissociation.In this work,the reaction mechanisms of passivation and dissociation of the P_(b)-type defects are investigated by first-principles calculations.The reaction rates of the passivation and dissociation are calculated by the climbing image-nudged elastic band(CI-NEB)method and harmonic transition state theory(HTST).By coupling the rate equations of the passivation and dissociation reactions,the equilibrium density ratio of the saturated interfacial dangling bonds and interfacial defects(P_(b),P_(b)0,and P_(b)1)at different temperatures is calculated.
文摘By using newly developed CuNi5~25Ti16~28 B rapldly solidifled brazing filler the joining of Si3 N4/1.25Cr-0.5Mo steel has been carried out with interlayer method. If employing the interlayer structure of steel (0.2 mm)/W (2.0 mm)/Ni(0.2 mm), the joint strength can be increased greatly compared with employing that of Ni/W/Ni, and the three point bend strength of the Joint shows the value of 261 MPa. The metallurgical behaviour at the interface between Si3N4 and the interlayer has been studied. It is found that Fe participated in the interfacial reactions between Si3N4 and the brazing filler at the Si3N4/steel (0.2 mm) interface and the compound Fe5Si3 was produced. However, since the reactions of Fe with the active Ti are weaker than those of Ni with Ti, the normal inter facial reactions were still assured at the interface of Si3N4/steel (0.2 mm) instead of Si3N4/Ni (0.2 mm), resulting in the improvement of the joint strength. The mechanism of the formation of Fe5Si3 is also discussed. Finally, some ideas to further ameliorate and simplify the interlayer structure are put forward.
基金the support from Science and Technology Committee of Shanghai(Grant No.16ZR1412000)National Natural Science Foundation of China(Grant Nos.51674163 and 51104098)Guiyang Science and Technology Project(Grant No.20161001).
文摘The microstructure,elemental distribution,phase composition,and thickness of intermetallic layers between high-strength low-alloy steel(H420)/mild carbon steel(DC51)and Al–43.4Zn–1.6Si(wt.%)(galvalume,GL)alloy were comparatively investigated.The experimental results reveal that the interfacial reaction layer was composed of Fe2Al5,Fe4Al13,and Al8Fe2Si intermetallic compounds.Moreover,the growth curves of the Fe2Al5 and Fe4Al13 intermetallic layers fit the parabolic law well,and the total thickness of the intermetallic layers of H420+GL was almost the same as that of DC51+GL.However,the thickness of the Fe2Al5 layer in H420+GL was thinner than that in DC51+GL.In addition,first-principle calculations were performed to explore the effect of Mn on the growth of the Fe2Al5 intermetallic phase,and the results indicate that Mn substitution in Fe2Al5 removes electronic charge from the Al atoms,thus decreasing the thickness of the Fe2Al5 interface layer.
文摘Interaction behaviors between Al-Si, Zn-Al alloys and Al2O)3p)/6061Al composite at different heating temperatures were investigated. It is found that Al2O)3p)/6061Al composite can be wetted well by AlSi-1, AlSi-4 and Zn-Al alloys and an interaction layer forms between the alloy and composite during interaction. Little Al-Si alloys remain on the surface when they fully wet the composite and Si element in Al-Si alloy diffuses into composite entirely and assembles in the composite near the interface of Al-Si alloy/composite to form a Si-rich zone. The microstructure in interaction layer with Si penetration is still dense. Much more residual Zn-Al alloy exists on the surface of composite when it wets the composite, and porosities appear at the interface of Zn-Al alloy/composite. The penetration of elements Zn, Cu of Zn-Al alloy into composite leads to the generation of shrinkage cavities in the interaction layer and makes the microstructure of Al2O)3p)/6061Al composite loose.
