Considering the mechnoelectrical coupling, the localization of SH-waves in disordered periodic layered piezoelectric structures is studied. The waves propagating in directions normal and tangential to the layers are c...Considering the mechnoelectrical coupling, the localization of SH-waves in disordered periodic layered piezoelectric structures is studied. The waves propagating in directions normal and tangential to the layers are considered. The transfer matrices between two consecutive unit cells are obtained according to the continuity conditions. The expressions of localization factor and localization length in the disordered periodic structures are presented. For the disordered periodic piezoelectric structures, the numerical results of localization factor and localization length are presented and discussed. It can be seen from the results that the frequency passbands and stopbands appear for the ordered periodic structures and the wave localization phenomenon occurs in the disordered periodic ones, and the larger the coefficient of variation is, the greater the degree of wave localization is. The widths of stopbands in the ordered periodic structures are very narrow when the properties of the consecutive piezoelectric materials are similar and the intervals of stopbands become broader when a certain material parameter has large changes. For the wave propagating in the direction normal to the layers the localization length has less dependence on the frequency, but for the wave propagating in the direction tangential to the layers the localization length is strongly dependent on the frequency.展开更多
In this work,the B2 partial disordered structure of the austenitic parent phase,martensitic transformation,elastic and magnetic properties of the Ni8 Mn4+xTi4-x(x=0,1 and 2) Heusler alloys have been systematically inv...In this work,the B2 partial disordered structure of the austenitic parent phase,martensitic transformation,elastic and magnetic properties of the Ni8 Mn4+xTi4-x(x=0,1 and 2) Heusler alloys have been systematically investigated by the first-principles calculations.The preferential atomic occupation of B2 structure is one Ti atom exchange with the nearest neighboring Mn atom from the view of lowest energy principle.This disordered exchange sites(Mn-Ti) and the excess Mn atoms occupying the Ti sites(MnTi)could reduce the nearest Mn-Mn distance,resulting in the anti ferromagnetic state in the austenitic and martensitic phases of the alloys.The total magnetic moment of the alloy decreases with the increasing Mn content;it is ascribed to the antiferromagnetic magnetic moments of the excess Mn atoms.When x=0,the alloy does not undergo martensitic transformation since the austenite has absolute phase stability.The martensitic transformation will occur during cooling process for x=1 or 2,owing to the energy difference between the austenite and the martensite could provide the driving force for the phase transformation.The elastic properties of the cubic austenitic phase for the Ni2 MnTi alloy is calculated,and the results reveal the reason why Ni-Mn-Ti alloy has excellent mechanical properties.The origin of martensitic transformation and magnetic properties was discussed based on the electronic density of states.展开更多
Site disorder exists in some practical semiconductors and can significantly impact their intrinsic properties both beneficially and detrimentally.However,the uncertain local order and structure pose a challenge for ex...Site disorder exists in some practical semiconductors and can significantly impact their intrinsic properties both beneficially and detrimentally.However,the uncertain local order and structure pose a challenge for experimental and theoretical research.Especially,it hinders the investigation of the effects of the diverse local atomic environments resulting from the site disorder.We employ the special quasi-random structure method to perform first-principles research on connection between local site disorder and electronic/optical properties,using cationdisordered AgBiS_(2)(rock salt phase)as an example.We predict that cation-disordered AgBiS_(2)has a bandgap ranging from 0.6 to 0.8 eV without spin-orbit coupling and that spin-orbit coupling reduces this by approximately 0.3 eV.We observe the effects of local structural features in the disordered lattice,such as the one-dimensional chain-like aggregation of cations that results in formation of doping energy bands near the band edges,formation and broadening of band-tail states,and the disturbance in the local electrostatic potential,which significantly reduces the bandgap and stability.The influence of these ordered features on the optical properties is confined to alterations in the bandgap and does not markedly affect the joint density of states or optical absorption.Our study provides a research roadmap for exploring the electronic structure of site-disordered semiconductor materials,suggests that the ordered chain-like aggregation of cations is an effective way to regulate the bandgap of AgBiS_(2),and provides insight into how variations in local order associated with processing can affect properties.展开更多
The layeredδ-MnO_(2)(dMO)is an excellent cathode material for rechargeable aqueous zinc-ion batteries owing to its large interlayer distance(~0.7 nm),high capacity,and low cost;however,such cathodes suffer from struc...The layeredδ-MnO_(2)(dMO)is an excellent cathode material for rechargeable aqueous zinc-ion batteries owing to its large interlayer distance(~0.7 nm),high capacity,and low cost;however,such cathodes suffer from structural degradation during the long-term cycling process,leading to capacity fading.In this study,a Co-doped dMO composite with reduced graphene oxide(GC-dMO)is developed using a simple cost-effective hydrothermal method.The degree of disorderness increases owing to the hetero-atom doping and graphene oxide composites.It is demonstrated that layered dMO and GC-dMO undergo a structural transition from K-birnessite to the Zn-buserite phase upon the first discharge,which enhances the intercalation of Zn^(2+)ions,H_(2)O molecules in the layered structure.The GC-dMO cathode exhibits an excellent capacity of 302 mAh g^(-1)at a current density of 100 mAg^(-1)after 100 cycles as compared with the dMO cathode(159 mAhg^(-1)).The excellent electrochemical performance of the GC-dMO cathode owing to Co-doping and graphene oxide sheets enhances the interlayer gap and disorderness,and maintains structural stability,which facilitates the easy reverse intercalation and de-intercalation of Zn^(2+)ions and H_(2)O molecules.Therefore,GC-dMO is a promising cathode material for large-scale aqueous ZIBs.展开更多
A simplified dynamic model of a dish antenna in satellite is established in this article.The modelcan be easily used to analyze the dynamic behaviour of the antenna structure.In terms of the simplifiedmodel,effects on...A simplified dynamic model of a dish antenna in satellite is established in this article.The modelcan be easily used to analyze the dynamic behaviour of the antenna structure.In terms of the simplifiedmodel,effects on dynamic characters due to the disorder of parameters are investigated in details.Thefrequencies calculated by the simplified model accord with those computed by ANSYS.Based on the modeshapes of disordered and perfect structure,the influence law and varying trend of dynamic characters ofantenna structures in satellites produced by stiffness and mass of antenna ribs,stiffness of antenna mem-branes and angles between adjacent ribs,are obtained.The analyses in the paper indicate that the effectsby disordered parameters can not be ignored in the dynamic analysis of such structures.展开更多
Weak interactions prevent the magnetic particles from achieving excellent electromagnetic wave absorp-tion(EMA)at a low filler loading(FL).The construction of one-dimensional magnetic metal fibers(1D-MMFs)contributes ...Weak interactions prevent the magnetic particles from achieving excellent electromagnetic wave absorp-tion(EMA)at a low filler loading(FL).The construction of one-dimensional magnetic metal fibers(1D-MMFs)contributes to the formation of an electromagnetic(EM)coupling network,enhancing EM properties at a low FL.However,precisely controlling the length of 1D-MMFs to regulate permittivity at low FL poses a challenge.Herein,a novel magnetic field-assisted growth strategy was used to fabricate Co-based fibers with adjustable permittivity and aspect ratios.With a variety of FL changes,centimeter-level Co long fibers(Co-lf)consistently exhibited higher permittivity than Co particles and Co short fibers due to the enhancement of the effective EM coupling.The Co-lf exhibits excellent EMA performance(-54.85 dB,5.8 GHz)at 10 wt.%FL.Meanwhile,heterogeneous interfaces were introduced to increase the interfacial polarization through a fine phosphorylation design,resulting in elevated EMA performances(-51.50 dB,6.6 GHz)at 10 wt.%FL for Co_(2)P/Co long fibers.This study improves the orderliness of the particle arrangement by regulating the length of 1D-MMFs,which affects the behavior of electrons inside the fibers,providing a new perspective for improving the EMA properties of magnetic materials at a low FL.展开更多
Mimicking the electric microenvironment of natural tissue is a promising strategy for developing biomedical implants. However, current research has not taken biomimetic electrical functional units into consideration w...Mimicking the electric microenvironment of natural tissue is a promising strategy for developing biomedical implants. However, current research has not taken biomimetic electrical functional units into consideration when designing biomedical implants. In this research, ordered structures with Schottky heterojunction functional unit (OSSH) were constructed on titanium implant surfaces for bone regeneration regulation. The Schottky heterojunction functional unit is composed of periodically distributed titanium microdomain and titanium oxide microdomain with different carrier densities and surface potentials. The OSSH regulates the M2-type polarization of macrophages to a regenerative immune response by activating the PI3K-AKT-mTOR signal pathway and further promotes osteogenic differentiation of rat bone marrow mesenchymal stem cells. This work provides fundamental insights into the biological effects driven by the Schottky heterojunction functional units that can electrically modulate osteogenesis.展开更多
Determining the electronic structure of La_(3)Ni_(2)O_(7)is an essential step towards uncovering its superconducting mechanism.It is widely believed that the bilayer apical oxygens play an important role in the bilaye...Determining the electronic structure of La_(3)Ni_(2)O_(7)is an essential step towards uncovering its superconducting mechanism.It is widely believed that the bilayer apical oxygens play an important role in the bilayer La_(3)Ni_(2)O_(7)electronic structure.Applying the hybrid exchange–correlation functionals,we obtain a more accurate electronic structure of La_(3)Ni_(2)O_(7)at its high-pressure phase,where the bonding dz2 band is below the Fermi level owing to the apical oxygen.The symmetry properties of this electronic structure and its corresponding tight-binding model are further analyzed.We find that the antisymmetric part is highly entangled,leading to a minimal nearly degenerate two-orbital model.Then,the apical oxygen vacancies effect is studied using the dynamical cluster approximation.This disorder effect strongly destroys the antisymmetric b Fermi surface,leading to the possible disappearance of superconductivity.展开更多
Employing Monte Carlo simulations based on the cluster expansion,the special quasi-random structures and first-principles calculations,we systematically investigate the structure transition of BeZnO2 alloys from the o...Employing Monte Carlo simulations based on the cluster expansion,the special quasi-random structures and first-principles calculations,we systematically investigate the structure transition of BeZnO2 alloys from the ordered to the disordered phase driven by the increased synthesis temperature,together with the solid-state phase diagram.It is found that by controlling the ordering parameter at the mixed sublattice,the band structure can vary continuously from a wide direct band gap of 4.61 eV for the fully ordered structure to a relatively narrow direct band gap of 3.60 eV for the fully disordered structure.Therefore,a better optical performance could be achieved simply by controlling the synthesis temperature,which determines the ordering parameters and thus the band gaps.展开更多
The microstructure and mechanical properties of Mg94Zn2Y4 extruded alloy containing long-period stacking ordered structures were systematically investigated by SEM and TEM analyses. The results show that the 18R-LPSO ...The microstructure and mechanical properties of Mg94Zn2Y4 extruded alloy containing long-period stacking ordered structures were systematically investigated by SEM and TEM analyses. The results show that the 18R-LPSO structure and α-Mg phase are observed in cast Mg94Zn2Y4 alloy. After extrusion, the LPSO structures are delaminated and Mg-slices with width of 50-200 nm are generated. By ageing at 498 K for 36 h, the ageing peak is attained andβ′phase is precipitated. Due to this novel precipitation, the microhardness ofα-Mg matrix increases apparently from HV108.9 to HV129.7. While the microhardness for LPSO structure is stabilized at about HV145. TEM observations and SAED patterns indicate that the β′ phase has unique orientation relationships betweenα-Mg and LPSO structures, the direction in the close-packed planes ofβ′precipitates perpendicular to that ofα-Mg and LPSO structures. The ultimate tensile strength for the peak-aged alloy achieves 410.7 MPa and the significant strength originates from the coexistence ofβ′precipitates and 18R-LPSO structures.展开更多
14H, 18R and 24R long-period stacking ordered （LPSO） structures were observed in the as-cast Mg-3Cu-1Mn-2Zn-1Y damping alloy using transmission electron microscopy （TEM）. These LPSO structures contained Mg, Y, Cu ...14H, 18R and 24R long-period stacking ordered （LPSO） structures were observed in the as-cast Mg-3Cu-1Mn-2Zn-1Y damping alloy using transmission electron microscopy （TEM）. These LPSO structures contained Mg, Y, Cu and Zn and thus they were quaternary phases. Sharp diffraction pattern of the 24R structure was obtained and the angle between and g10024R was measured to be 5.03°. During high resolution TEM observations, lattice fringes with two characteristic spacings were observed within the 24R structure. Based on the experimental results, 6H, 7H and three 8H are suggested as the building blocks of 18R, 14H and 24R structures, respectively. The 24R unit cell can be interpreted as the stacking of 8H building blocks in the same shear direction with a shear angle of about 5.03°. The imperfect 24R structures are in order or disorder arrangements of principal 8H and minor 6H blocks. This double-block structure model is also applicable to other reported defects in LPSO structures.展开更多
Dentistry is a profession with a high prevalence of work-related musculoskeletal disorders(WMSDs),with symptoms often appearing very early in one’s career[1].WMSDs are conditions affecting the muscles,bones,and nervo...Dentistry is a profession with a high prevalence of work-related musculoskeletal disorders(WMSDs),with symptoms often appearing very early in one’s career[1].WMSDs are conditions affecting the muscles,bones,and nervous system due to occupational factors.In 2002,the International Labor Organization included musculoskeletal diseases in the International List of Occupational Diseases.China’s recently updated Classification and Catalog of Occupational Diseases has introduced two new categories of occupational illnesses,including occupational musculoskeletal disorders.WMSDs significantly impact the health and work of dentists,reducing their quality of life and causing economic losses.These disorders are multifactorial in nature,influenced by personal,psychosocial,biomechanical,and environmental factors.Dentists frequently maintain static or awkward postures during procedures,which leads to musculoskeletal strain and discomfort;additionally,long working hours contribute to psychological stress,further increasing the risk of WMSDs[2].展开更多
Both the solid solution and precipitation are mainly strengthening mechanism for the magnesium-based alloys. A great number of alloying elements can be dissolved into the Mg matrix to form the solutes and precipitates...Both the solid solution and precipitation are mainly strengthening mechanism for the magnesium-based alloys. A great number of alloying elements can be dissolved into the Mg matrix to form the solutes and precipitates.Moreover, the type of precipitates varies with different alloying elements and heat treatments, which makes it quite difficult to understand the formation mechanism of the precipitates in Mg-based alloys in depth. Thus, it is very hard to give a systematical regularity in precipitation process for the Mg-based alloys. This review is mainly focused on the formation and microstructural evolution of the precipitates, as a hot topic for the past few years, including Guinier-Preston Zones, quasicrystals and long-period stacking ordered phases formed in a number of Mg-TM-RE alloy systems, where TM = Al, Zn, Zr and RE = Y,Gd, Hd, Ce and La.展开更多
Guided by the fundamental principles of the whole petroleum system,the control of tectonism,sedimentation,and diagenesis on hydrocarbon accumulation in a rifted basin is studied using the data of petroleum geology and...Guided by the fundamental principles of the whole petroleum system,the control of tectonism,sedimentation,and diagenesis on hydrocarbon accumulation in a rifted basin is studied using the data of petroleum geology and exploration of the second member of the Paleogene Kongdian Formation(Kong-2 Member)in the Cangdong Sag,Bohai Bay Basin,China.It is clarified that the circle structure and circle effects are the marked features of a continental fault petroliferous basin,and they govern the orderly distribution of conventional and unconventional hydrocarbons in the whole petroleum systems of the rifted basin.Tectonic circle zones control sedimentary circle zones,while sedimentary circle zones and diagenetic circle zones control the spatial distribution of favorable reservoirs,thereby determining the orderly distribution of hydrocarbon accumulations in various circles.A model for the integrated,systematic accumulation of conventional and unconventional hydrocarbons under a multi-circle structure of the whole petroleum system of continental rifted basin has been developed.It reveals that each sag of the rifted basin is an independent whole petroleum system and circle system,which encompasses multiple orderly circles of conventional and unconventional hydrocarbons controlled by the same source kitchen.From the outer circle to the middle circle and then to the inner circle,there is an orderly transition from structural and stratigraphic reservoirs,to lithological and structural-lithological reservoirs,and finally to tight oil/gas and shale oil/gas enrichment zones.The significant feature of the whole petroleum system is the orderly control of hydrocarbons by multi-circle stratigraphic coupling,with the integrated,orderly distribution of conventional and unconventional reserves being the inevitable result of the multi-layered interaction within the whole petroleum system.This concept of multi-circle stratigraphic coupling for the orderly,integrated accumulation of conventional and unconventional hydrocarbons has guided significant breakthroughs in the overall,three-dimensional exploration and shale oil exploration in the Cangdong Sag.展开更多
Mg-Zn-Y alloys with long-period stacking ordered structures were prepared by an ingot casting method. The corrosion performance of Mg-Zn-Y alloys was studied by combining gas-collecting test, immersion test and electr...Mg-Zn-Y alloys with long-period stacking ordered structures were prepared by an ingot casting method. The corrosion performance of Mg-Zn-Y alloys was studied by combining gas-collecting test, immersion test and electrochemical measurements in order to determine the corrosion rate and mechanism of the alloys. The results showed that the volume fraction of Mg（12）YZn phase increased and the shape of the Mg（12）YZn phase changed from discontinuous to continuous net-like with increasing Zn and Y content. The corrosion rate of the alloys greatly depended on the distribution and volume fraction of the Mg（12）YZn phase. Corrosion products appeared at the junction of Mg phase and Mg（12）YZn phase, indicating that the Mg（12）YZn phase accelerated galvanic corrosion of Mg matrix. Mg（97）Zn1Y2 alloy shows the lowest corrosion rate due to the continuous distribution of Mg（12）YZn phase.展开更多
The nanolaminated MAB phases have attracted great research interests due to their unusual combination of metal-like and ceramic-like properties, which is similar to MAX phases. Recently, ordered quaternary MAX phases ...The nanolaminated MAB phases have attracted great research interests due to their unusual combination of metal-like and ceramic-like properties, which is similar to MAX phases. Recently, ordered quaternary MAX phases have been discovered, which enriches the family of MAX phases, and opens a new window to tailor the properties of MAX phases and to develop new MXenes. In the present work, we explored possible ordered quaternary MAB phases with Cr3AlB4 structure(space group: Pmmm) by first-principles calculations. The predictions show that M2M’AlB4 phases with M = Mn, Fe, Co and M’ = Cr, Mo, W exhibit strong tendency of ordering, where M locates at 2t site(0.5, 0.5, z2t) and M’ locates at 1 g site(0, 0.5,0.5). The main driving force of ordering may be the differences in bonding strengths between Al and M elements. Analyses on chemical bonds reveal that bonding strengths increase following the order:Al-Mn < Al-Fe < Al-Co, which is consistent with the prediction that ordering tendency increases when M changes from Mn to Co, as derived from enthalpy differences. The ordered M2M’AlB4 phases with M =Mn or Fe are predicted ferromagnetic and ordered M2M’AlB4 phases display lower shear resistance and possibly better ductility in comparison to Cr3AlB4.展开更多
The dynamic properties of proton conductivity along hydrogen-bonded molecular systems, for example, ice crystal, with structure disorder or damping and finite temperatures exposed in an externally applied electric-fie...The dynamic properties of proton conductivity along hydrogen-bonded molecular systems, for example, ice crystal, with structure disorder or damping and finite temperatures exposed in an externally applied electric-field have been numerically studied by Runge-Kutta way in our soliton model. The results obtained show that the proton-soliton is very robust against the structure disorder including the fluctuation of the force constant and disorder in the sequence of masses and thermal perturbation and damping of medium, the velocity of its conductivity increases with increasing of the externally applied electric-field and decreasing of the damping coefficient of medium, but the proton-soliton disperses for quite great fluctuation of the ＂force constant and damping coefficient. In the numerical simulation we find that the proton-soliton in our model is thermally stable in a large region of temperature of T ≤ 273 K under influences of damping and externally applied electric-field in ice crvstal. This shows that our model is available and appropriate to ice.展开更多
Magnesium alloys with a long-period stacking ordered(LPSO)structure usually possess excellent static strength,but their fatigue behaviors are poorly understood.This work presents the effect of the LPSO structure on th...Magnesium alloys with a long-period stacking ordered(LPSO)structure usually possess excellent static strength,but their fatigue behaviors are poorly understood.This work presents the effect of the LPSO structure on the crack behaviors of Mg alloys in a very high cycle fatigue(VHCF)regime.The LPSO lamellas lead to a facet-like cracking process along the basal planes at the crack initiation site and strongly prohibit the early crack propagation by deflecting the growth direction.The stress intensity factor at the periphery of the faceted area is much higher than the conventional LPSO-free Mg alloys,contributing higher fatigue crack propagation threshold of LPSO-containing Mg alloys.Microstructure observation at the facets reveals a layer of ultrafine grains at the fracture surface due to the cyclic contact of the crack surface,which supports the numerous cyclic pressing model describing the VHCF crack initiation behavior.展开更多
The embedded atom method (EAM) was used to study the order-disorder transformation in gamma -TiAl alloy with L1(0). structure at stoichiometrical composition, and the effect of lattice constants was also investigated....The embedded atom method (EAM) was used to study the order-disorder transformation in gamma -TiAl alloy with L1(0). structure at stoichiometrical composition, and the effect of lattice constants was also investigated. It was found that the gamma -TiAl alloy at stoichiometrical composition exhibits a second-order transition, and the relations between lattice constants a, c and the long-range order sigma are not linear. The lattice constant a decreases whereas c increases with the increase of the long-range order parameter. In this case the ordering induces the transformation from cubic to tetragonal. The change of the lattice constant during the ordering processes can be interpreted in terms of bond length.展开更多
The recent development of high-strength magnesium alloys is focused on the role of the strengthening phases with a novel long-period stacking-ordered (LPSO) structure. This review detailed the main factors influencing...The recent development of high-strength magnesium alloys is focused on the role of the strengthening phases with a novel long-period stacking-ordered (LPSO) structure. This review detailed the main factors influencing the formation of LPSO phases, including alloying ele-ments, preparation methods, and heat treatments. Furthermore, process control in structure types, formation and transformation behavior, strengthening and toughening mechanisms of the LPSO phase were discussed. Finally, the current problems and development trends of high-strength Mg-Zn-RE alloys were also put forward.展开更多
基金The project supported by National Natural Science Foundation of China (10632020, 10672017 and 20451057)
文摘Considering the mechnoelectrical coupling, the localization of SH-waves in disordered periodic layered piezoelectric structures is studied. The waves propagating in directions normal and tangential to the layers are considered. The transfer matrices between two consecutive unit cells are obtained according to the continuity conditions. The expressions of localization factor and localization length in the disordered periodic structures are presented. For the disordered periodic piezoelectric structures, the numerical results of localization factor and localization length are presented and discussed. It can be seen from the results that the frequency passbands and stopbands appear for the ordered periodic structures and the wave localization phenomenon occurs in the disordered periodic ones, and the larger the coefficient of variation is, the greater the degree of wave localization is. The widths of stopbands in the ordered periodic structures are very narrow when the properties of the consecutive piezoelectric materials are similar and the intervals of stopbands become broader when a certain material parameter has large changes. For the wave propagating in the direction normal to the layers the localization length has less dependence on the frequency, but for the wave propagating in the direction tangential to the layers the localization length is strongly dependent on the frequency.
基金supported financially by the National Natural Science Foundation of China (No.51771044)the Natural Science Foundation of Hebei Province (No.E2019501061)+2 种基金the Fundamental Research Funds for the Central Universities (No.N2023027)the Programme of Introducing Talents of Discipline Innovation to Universities 2.0 (the"111 Project"of China 2.0,No.BP0719037)the LiaoNing Revitalization Talents Program (No.XLYC1802023)。
文摘In this work,the B2 partial disordered structure of the austenitic parent phase,martensitic transformation,elastic and magnetic properties of the Ni8 Mn4+xTi4-x(x=0,1 and 2) Heusler alloys have been systematically investigated by the first-principles calculations.The preferential atomic occupation of B2 structure is one Ti atom exchange with the nearest neighboring Mn atom from the view of lowest energy principle.This disordered exchange sites(Mn-Ti) and the excess Mn atoms occupying the Ti sites(MnTi)could reduce the nearest Mn-Mn distance,resulting in the anti ferromagnetic state in the austenitic and martensitic phases of the alloys.The total magnetic moment of the alloy decreases with the increasing Mn content;it is ascribed to the antiferromagnetic magnetic moments of the excess Mn atoms.When x=0,the alloy does not undergo martensitic transformation since the austenite has absolute phase stability.The martensitic transformation will occur during cooling process for x=1 or 2,owing to the energy difference between the austenite and the martensite could provide the driving force for the phase transformation.The elastic properties of the cubic austenitic phase for the Ni2 MnTi alloy is calculated,and the results reveal the reason why Ni-Mn-Ti alloy has excellent mechanical properties.The origin of martensitic transformation and magnetic properties was discussed based on the electronic density of states.
基金supported by the National Natural Science Foundation of China(Grant Nos.62125402,22090044,and 12350410372)the National Key Research and Development Program of China(Grant No.2022YFA1402501)Graduate Innovation Fund of Jilin University(Grant No.2022118)。
文摘Site disorder exists in some practical semiconductors and can significantly impact their intrinsic properties both beneficially and detrimentally.However,the uncertain local order and structure pose a challenge for experimental and theoretical research.Especially,it hinders the investigation of the effects of the diverse local atomic environments resulting from the site disorder.We employ the special quasi-random structure method to perform first-principles research on connection between local site disorder and electronic/optical properties,using cationdisordered AgBiS_(2)(rock salt phase)as an example.We predict that cation-disordered AgBiS_(2)has a bandgap ranging from 0.6 to 0.8 eV without spin-orbit coupling and that spin-orbit coupling reduces this by approximately 0.3 eV.We observe the effects of local structural features in the disordered lattice,such as the one-dimensional chain-like aggregation of cations that results in formation of doping energy bands near the band edges,formation and broadening of band-tail states,and the disturbance in the local electrostatic potential,which significantly reduces the bandgap and stability.The influence of these ordered features on the optical properties is confined to alterations in the bandgap and does not markedly affect the joint density of states or optical absorption.Our study provides a research roadmap for exploring the electronic structure of site-disordered semiconductor materials,suggests that the ordered chain-like aggregation of cations is an effective way to regulate the bandgap of AgBiS_(2),and provides insight into how variations in local order associated with processing can affect properties.
基金supported by the National Research Foundation of Korea(NRF)grants funded by the Korean Government(NRF-2021R1A4A1030318,NRF-2022R1C1C1011386,NRF-2020M3H4A1A03084258)supported by the"Regional Innovation Strategy(RIS)"through the National Research Foundation of Korea(NRF)funded by the Ministry of Education(MOE)(2021RIS-003)
文摘The layeredδ-MnO_(2)(dMO)is an excellent cathode material for rechargeable aqueous zinc-ion batteries owing to its large interlayer distance(~0.7 nm),high capacity,and low cost;however,such cathodes suffer from structural degradation during the long-term cycling process,leading to capacity fading.In this study,a Co-doped dMO composite with reduced graphene oxide(GC-dMO)is developed using a simple cost-effective hydrothermal method.The degree of disorderness increases owing to the hetero-atom doping and graphene oxide composites.It is demonstrated that layered dMO and GC-dMO undergo a structural transition from K-birnessite to the Zn-buserite phase upon the first discharge,which enhances the intercalation of Zn^(2+)ions,H_(2)O molecules in the layered structure.The GC-dMO cathode exhibits an excellent capacity of 302 mAh g^(-1)at a current density of 100 mAg^(-1)after 100 cycles as compared with the dMO cathode(159 mAhg^(-1)).The excellent electrochemical performance of the GC-dMO cathode owing to Co-doping and graphene oxide sheets enhances the interlayer gap and disorderness,and maintains structural stability,which facilitates the easy reverse intercalation and de-intercalation of Zn^(2+)ions and H_(2)O molecules.Therefore,GC-dMO is a promising cathode material for large-scale aqueous ZIBs.
基金Supported by the Innovative Fund of China Aerospace Science and Technology Corporation (CASC0113)
文摘A simplified dynamic model of a dish antenna in satellite is established in this article.The modelcan be easily used to analyze the dynamic behaviour of the antenna structure.In terms of the simplifiedmodel,effects on dynamic characters due to the disorder of parameters are investigated in details.Thefrequencies calculated by the simplified model accord with those computed by ANSYS.Based on the modeshapes of disordered and perfect structure,the influence law and varying trend of dynamic characters ofantenna structures in satellites produced by stiffness and mass of antenna ribs,stiffness of antenna mem-branes and angles between adjacent ribs,are obtained.The analyses in the paper indicate that the effectsby disordered parameters can not be ignored in the dynamic analysis of such structures.
基金supported by the National Key Research and Development Program of China(No.2024YFE0100600)the National Natural Science Foundation of China(No.52373303)+1 种基金the Shanghai Municipal Science and Technology Major Project(No.2021SHZDZX0100)the Fundamental Research Funds for the Central Universities and the Interdisciplinary Joint Research and Development Project of Tongji University(No.2022-4-ZD-01).
文摘Weak interactions prevent the magnetic particles from achieving excellent electromagnetic wave absorp-tion(EMA)at a low filler loading(FL).The construction of one-dimensional magnetic metal fibers(1D-MMFs)contributes to the formation of an electromagnetic(EM)coupling network,enhancing EM properties at a low FL.However,precisely controlling the length of 1D-MMFs to regulate permittivity at low FL poses a challenge.Herein,a novel magnetic field-assisted growth strategy was used to fabricate Co-based fibers with adjustable permittivity and aspect ratios.With a variety of FL changes,centimeter-level Co long fibers(Co-lf)consistently exhibited higher permittivity than Co particles and Co short fibers due to the enhancement of the effective EM coupling.The Co-lf exhibits excellent EMA performance(-54.85 dB,5.8 GHz)at 10 wt.%FL.Meanwhile,heterogeneous interfaces were introduced to increase the interfacial polarization through a fine phosphorylation design,resulting in elevated EMA performances(-51.50 dB,6.6 GHz)at 10 wt.%FL for Co_(2)P/Co long fibers.This study improves the orderliness of the particle arrangement by regulating the length of 1D-MMFs,which affects the behavior of electrons inside the fibers,providing a new perspective for improving the EMA properties of magnetic materials at a low FL.
基金supported by the National Natural Science Foundation of China(Nos.52072127,52201297,U21A2055,and U22A20160)the China Postdoctoral Science Foundation(No.2022M711200)the Royal Society(No.IEC/NSFC/191344)(UK).
文摘Mimicking the electric microenvironment of natural tissue is a promising strategy for developing biomedical implants. However, current research has not taken biomimetic electrical functional units into consideration when designing biomedical implants. In this research, ordered structures with Schottky heterojunction functional unit (OSSH) were constructed on titanium implant surfaces for bone regeneration regulation. The Schottky heterojunction functional unit is composed of periodically distributed titanium microdomain and titanium oxide microdomain with different carrier densities and surface potentials. The OSSH regulates the M2-type polarization of macrophages to a regenerative immune response by activating the PI3K-AKT-mTOR signal pathway and further promotes osteogenic differentiation of rat bone marrow mesenchymal stem cells. This work provides fundamental insights into the biological effects driven by the Schottky heterojunction functional units that can electrically modulate osteogenesis.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.NSFC-12494590,NSFC-12174428,and NSFC-12274279)the New Cornerstone Investigator Programthe Chinese Academy of Sciences Project for Young Scientists in Basic Research(Grant No.2022YSBR-048).
文摘Determining the electronic structure of La_(3)Ni_(2)O_(7)is an essential step towards uncovering its superconducting mechanism.It is widely believed that the bilayer apical oxygens play an important role in the bilayer La_(3)Ni_(2)O_(7)electronic structure.Applying the hybrid exchange–correlation functionals,we obtain a more accurate electronic structure of La_(3)Ni_(2)O_(7)at its high-pressure phase,where the bonding dz2 band is below the Fermi level owing to the apical oxygen.The symmetry properties of this electronic structure and its corresponding tight-binding model are further analyzed.We find that the antisymmetric part is highly entangled,leading to a minimal nearly degenerate two-orbital model.Then,the apical oxygen vacancies effect is studied using the dynamical cluster approximation.This disorder effect strongly destroys the antisymmetric b Fermi surface,leading to the possible disappearance of superconductivity.
基金Fundamental Research Funds for the Central Universities of China(Grant No.2017XKZD08)。
文摘Employing Monte Carlo simulations based on the cluster expansion,the special quasi-random structures and first-principles calculations,we systematically investigate the structure transition of BeZnO2 alloys from the ordered to the disordered phase driven by the increased synthesis temperature,together with the solid-state phase diagram.It is found that by controlling the ordering parameter at the mixed sublattice,the band structure can vary continuously from a wide direct band gap of 4.61 eV for the fully ordered structure to a relatively narrow direct band gap of 3.60 eV for the fully disordered structure.Therefore,a better optical performance could be achieved simply by controlling the synthesis temperature,which determines the ordering parameters and thus the band gaps.
基金Project (BK2010392) supported by the Natural Science Foundation of Jiangsu Province of ChinaProject (3212000502) supported by the Innovation Foundation of Southeast University,China
文摘The microstructure and mechanical properties of Mg94Zn2Y4 extruded alloy containing long-period stacking ordered structures were systematically investigated by SEM and TEM analyses. The results show that the 18R-LPSO structure and α-Mg phase are observed in cast Mg94Zn2Y4 alloy. After extrusion, the LPSO structures are delaminated and Mg-slices with width of 50-200 nm are generated. By ageing at 498 K for 36 h, the ageing peak is attained andβ′phase is precipitated. Due to this novel precipitation, the microhardness ofα-Mg matrix increases apparently from HV108.9 to HV129.7. While the microhardness for LPSO structure is stabilized at about HV145. TEM observations and SAED patterns indicate that the β′ phase has unique orientation relationships betweenα-Mg and LPSO structures, the direction in the close-packed planes ofβ′precipitates perpendicular to that ofα-Mg and LPSO structures. The ultimate tensile strength for the peak-aged alloy achieves 410.7 MPa and the significant strength originates from the coexistence ofβ′precipitates and 18R-LPSO structures.
基金Project (2009CB623704) supported by the National Basic Research Program of ChinaProject (50971076) supported by the National Natural Science Foundation of China
文摘14H, 18R and 24R long-period stacking ordered （LPSO） structures were observed in the as-cast Mg-3Cu-1Mn-2Zn-1Y damping alloy using transmission electron microscopy （TEM）. These LPSO structures contained Mg, Y, Cu and Zn and thus they were quaternary phases. Sharp diffraction pattern of the 24R structure was obtained and the angle between and g10024R was measured to be 5.03°. During high resolution TEM observations, lattice fringes with two characteristic spacings were observed within the 24R structure. Based on the experimental results, 6H, 7H and three 8H are suggested as the building blocks of 18R, 14H and 24R structures, respectively. The 24R unit cell can be interpreted as the stacking of 8H building blocks in the same shear direction with a shear angle of about 5.03°. The imperfect 24R structures are in order or disorder arrangements of principal 8H and minor 6H blocks. This double-block structure model is also applicable to other reported defects in LPSO structures.
基金supported by the 2021 Shandong Province Higher Education Institutions“Youth Innovation Talent Introduction and Cultivation Plan”(Public Health Safety Risk Assessment and Response Innovation Team)National Traditional Chinese Medicine Comprehensive Reform Demonstration Zone Science and Technology Co construction Project(No.GZYKJSSD-2024-106)Research Project of Shandong Educational Supervision Society(No.SDJYDDXH2023-2159).
文摘Dentistry is a profession with a high prevalence of work-related musculoskeletal disorders(WMSDs),with symptoms often appearing very early in one’s career[1].WMSDs are conditions affecting the muscles,bones,and nervous system due to occupational factors.In 2002,the International Labor Organization included musculoskeletal diseases in the International List of Occupational Diseases.China’s recently updated Classification and Catalog of Occupational Diseases has introduced two new categories of occupational illnesses,including occupational musculoskeletal disorders.WMSDs significantly impact the health and work of dentists,reducing their quality of life and causing economic losses.These disorders are multifactorial in nature,influenced by personal,psychosocial,biomechanical,and environmental factors.Dentists frequently maintain static or awkward postures during procedures,which leads to musculoskeletal strain and discomfort;additionally,long working hours contribute to psychological stress,further increasing the risk of WMSDs[2].
基金supported by National Natural Science Fundation of China (Nos. 51171192 and51271183)National Basic Research Program of China(No. 2013CB632205)Innovation Fund of Institute of Metal Research (IMR), Chinese Academy of Sciences(CAS)
文摘Both the solid solution and precipitation are mainly strengthening mechanism for the magnesium-based alloys. A great number of alloying elements can be dissolved into the Mg matrix to form the solutes and precipitates.Moreover, the type of precipitates varies with different alloying elements and heat treatments, which makes it quite difficult to understand the formation mechanism of the precipitates in Mg-based alloys in depth. Thus, it is very hard to give a systematical regularity in precipitation process for the Mg-based alloys. This review is mainly focused on the formation and microstructural evolution of the precipitates, as a hot topic for the past few years, including Guinier-Preston Zones, quasicrystals and long-period stacking ordered phases formed in a number of Mg-TM-RE alloy systems, where TM = Al, Zn, Zr and RE = Y,Gd, Hd, Ce and La.
基金Supported by the National Science and Technology Major Project of China(2024ZD1400101)China National Key Research and Development Project(2022YFF0801204)Major Science and Technology Project of CNPC(2023ZZ15YJ01,2021DJ0702)。
文摘Guided by the fundamental principles of the whole petroleum system,the control of tectonism,sedimentation,and diagenesis on hydrocarbon accumulation in a rifted basin is studied using the data of petroleum geology and exploration of the second member of the Paleogene Kongdian Formation(Kong-2 Member)in the Cangdong Sag,Bohai Bay Basin,China.It is clarified that the circle structure and circle effects are the marked features of a continental fault petroliferous basin,and they govern the orderly distribution of conventional and unconventional hydrocarbons in the whole petroleum systems of the rifted basin.Tectonic circle zones control sedimentary circle zones,while sedimentary circle zones and diagenetic circle zones control the spatial distribution of favorable reservoirs,thereby determining the orderly distribution of hydrocarbon accumulations in various circles.A model for the integrated,systematic accumulation of conventional and unconventional hydrocarbons under a multi-circle structure of the whole petroleum system of continental rifted basin has been developed.It reveals that each sag of the rifted basin is an independent whole petroleum system and circle system,which encompasses multiple orderly circles of conventional and unconventional hydrocarbons controlled by the same source kitchen.From the outer circle to the middle circle and then to the inner circle,there is an orderly transition from structural and stratigraphic reservoirs,to lithological and structural-lithological reservoirs,and finally to tight oil/gas and shale oil/gas enrichment zones.The significant feature of the whole petroleum system is the orderly control of hydrocarbons by multi-circle stratigraphic coupling,with the integrated,orderly distribution of conventional and unconventional reserves being the inevitable result of the multi-layered interaction within the whole petroleum system.This concept of multi-circle stratigraphic coupling for the orderly,integrated accumulation of conventional and unconventional hydrocarbons has guided significant breakthroughs in the overall,three-dimensional exploration and shale oil exploration in the Cangdong Sag.
基金support of the National Natural Science Foundation of China (No.50571073)the Ph.D. Programs Foundation of Ministry of Education of China (No. 20111402110004)the Natural Science Foundation of Shanxi Province, China (No.2009011028-3)
文摘Mg-Zn-Y alloys with long-period stacking ordered structures were prepared by an ingot casting method. The corrosion performance of Mg-Zn-Y alloys was studied by combining gas-collecting test, immersion test and electrochemical measurements in order to determine the corrosion rate and mechanism of the alloys. The results showed that the volume fraction of Mg（12）YZn phase increased and the shape of the Mg（12）YZn phase changed from discontinuous to continuous net-like with increasing Zn and Y content. The corrosion rate of the alloys greatly depended on the distribution and volume fraction of the Mg（12）YZn phase. Corrosion products appeared at the junction of Mg phase and Mg（12）YZn phase, indicating that the Mg（12）YZn phase accelerated galvanic corrosion of Mg matrix. Mg（97）Zn1Y2 alloy shows the lowest corrosion rate due to the continuous distribution of Mg（12）YZn phase.
基金supported by National Natural Science Foundation of China under Grant No. U1435206 and No. 51672064
文摘The nanolaminated MAB phases have attracted great research interests due to their unusual combination of metal-like and ceramic-like properties, which is similar to MAX phases. Recently, ordered quaternary MAX phases have been discovered, which enriches the family of MAX phases, and opens a new window to tailor the properties of MAX phases and to develop new MXenes. In the present work, we explored possible ordered quaternary MAB phases with Cr3AlB4 structure(space group: Pmmm) by first-principles calculations. The predictions show that M2M’AlB4 phases with M = Mn, Fe, Co and M’ = Cr, Mo, W exhibit strong tendency of ordering, where M locates at 2t site(0.5, 0.5, z2t) and M’ locates at 1 g site(0, 0.5,0.5). The main driving force of ordering may be the differences in bonding strengths between Al and M elements. Analyses on chemical bonds reveal that bonding strengths increase following the order:Al-Mn < Al-Fe < Al-Co, which is consistent with the prediction that ordering tendency increases when M changes from Mn to Co, as derived from enthalpy differences. The ordered M2M’AlB4 phases with M =Mn or Fe are predicted ferromagnetic and ordered M2M’AlB4 phases display lower shear resistance and possibly better ductility in comparison to Cr3AlB4.
基金The project supported by National Natural Science Foundation of China under Grant No. 90306015
文摘The dynamic properties of proton conductivity along hydrogen-bonded molecular systems, for example, ice crystal, with structure disorder or damping and finite temperatures exposed in an externally applied electric-field have been numerically studied by Runge-Kutta way in our soliton model. The results obtained show that the proton-soliton is very robust against the structure disorder including the fluctuation of the force constant and disorder in the sequence of masses and thermal perturbation and damping of medium, the velocity of its conductivity increases with increasing of the externally applied electric-field and decreasing of the damping coefficient of medium, but the proton-soliton disperses for quite great fluctuation of the ＂force constant and damping coefficient. In the numerical simulation we find that the proton-soliton in our model is thermally stable in a large region of temperature of T ≤ 273 K under influences of damping and externally applied electric-field in ice crvstal. This shows that our model is available and appropriate to ice.
基金The authors gratefully acknowledge the financial support from the National Natural Science Foundation of China(Nos.12072212 and 11832007)the National Key Research and Development Program of China(No.2018YFE0307104)the Applied Basic Research Programs of Sichuan Province(No.2021YJ0071).We also highly appreciate the help of Dr.Yan Li from the Department of Mechanics,Sichuan University.
文摘Magnesium alloys with a long-period stacking ordered(LPSO)structure usually possess excellent static strength,but their fatigue behaviors are poorly understood.This work presents the effect of the LPSO structure on the crack behaviors of Mg alloys in a very high cycle fatigue(VHCF)regime.The LPSO lamellas lead to a facet-like cracking process along the basal planes at the crack initiation site and strongly prohibit the early crack propagation by deflecting the growth direction.The stress intensity factor at the periphery of the faceted area is much higher than the conventional LPSO-free Mg alloys,contributing higher fatigue crack propagation threshold of LPSO-containing Mg alloys.Microstructure observation at the facets reveals a layer of ultrafine grains at the fracture surface due to the cyclic contact of the crack surface,which supports the numerous cyclic pressing model describing the VHCF crack initiation behavior.
基金This work was financially supported by the National Natural Science Foundation of China under Contract No.59895151-01
文摘The embedded atom method (EAM) was used to study the order-disorder transformation in gamma -TiAl alloy with L1(0). structure at stoichiometrical composition, and the effect of lattice constants was also investigated. It was found that the gamma -TiAl alloy at stoichiometrical composition exhibits a second-order transition, and the relations between lattice constants a, c and the long-range order sigma are not linear. The lattice constant a decreases whereas c increases with the increase of the long-range order parameter. In this case the ordering induces the transformation from cubic to tetragonal. The change of the lattice constant during the ordering processes can be interpreted in terms of bond length.
基金supported by the Opening Project of Jiangsu Key Laboratory of Advanced Metallic Materials (No. AMM201007)the Natural Science Foundation of Jiangsu Province of China (No. BK2010521)
文摘The recent development of high-strength magnesium alloys is focused on the role of the strengthening phases with a novel long-period stacking-ordered (LPSO) structure. This review detailed the main factors influencing the formation of LPSO phases, including alloying ele-ments, preparation methods, and heat treatments. Furthermore, process control in structure types, formation and transformation behavior, strengthening and toughening mechanisms of the LPSO phase were discussed. Finally, the current problems and development trends of high-strength Mg-Zn-RE alloys were also put forward.
