The feasibility of using coral reef sand（CRS） in Portland cement concrete is investigated by testing the mechanical property and microstructure of concrete. The composition, structure and properties of the CRS are a...The feasibility of using coral reef sand（CRS） in Portland cement concrete is investigated by testing the mechanical property and microstructure of concrete. The composition, structure and properties of the CRS are analyzed. Mechanical properties and microstructure of concrete with CRS are studied and compared to concrete with natural river sand. The relationship between the microstructure and performance of CRS concrete is established. The CRS has a porous surface with high water intake capacity, which contributes to the mechanical properties of concrete. The interfacial transition zone between the cement paste and CRS is densified compared to normal concrete with river sand. Hydration products form in the pore space of CRS and interlock with the matrix of cement paste, which increases the strength. The total porosity of concrete prepared with CRS is higher than that with natural sand. The main difference in pore size distribution is the fraction of fine pores in the range of 100 nm.展开更多
The atomic structure and transition properties of H-like Al embedded in hot and dense plasmas are investigated using modified GRASP2 K code. The plasma screening effect on the nucleus is described using the self-consi...The atomic structure and transition properties of H-like Al embedded in hot and dense plasmas are investigated using modified GRASP2 K code. The plasma screening effect on the nucleus is described using the self-consistent field ion sphere model. The effective nuclear potential decreases much more quickly with increasing average free electron density,but increases slightly with increasing electron temperature. The variations of the transition energies, transition probabilities,and oscillator strengths with the free electron density and electron temperature are the same as that of the effective nuclear potential. The results reported in this work agree well with other available theoretical results and are useful for plasma diagnostics.展开更多
The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, a...The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, and the Davidson correction（q-Q） are also considered. The spectroscopic parameters of bound states are derived by the electronic structures of PF and PF＋, which are in good accordance with the measurements. The transition dipole moments of spin-allowed transitions are evaluated, and the radiative lifetimes of several A S states of PF and PF＋ are obtained.展开更多
The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-...The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-VSe2 and 1T-VSe2, monolayer H-VSe2 and T-VSe2 are all demonstrated as thermodynamically stable by lattice dynamic calculations. More interestingly, the phase transition temperature is dramatically different due to the lattice size. Finally, owing to different crystal structures, H-VSe2 is semimetallic whereas T-VSe2 is totally metallic and also they have different magnetic moments. Our main argument is that being exfoliated from bulk to monolayer, 2H-VSe2 transforms to T-VSe2, accompanied by both semimetallic-metallic transition and dramatic magnetic moment variation. Our calculations provide a novel structure phase transition and an efficient way to modulate the electronic structure and magnetic moment of layered VSe2, which suggests potential applications as high-performance functional nanomaterial.展开更多
An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states ...An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states of MgH are derived. Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results. The permanent dipole moments （PDMs） and the spin-orbit （SO） matrix elements of A-S states are computed. The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point. The SOC effect leads to the five A-S states split into ten Ω states and results in the double potential well of （2）1//2 state. Finally, the transition properties from the （2）1//2, （1）3//2 and （3）1//2 states to the ground state X2∑＋1//2 transitions are obtained, including the transition dipole moments, Franck-Condon factors and radiative lifetimes.展开更多
The potential energy curves （PECs） of 14 A-S states for magnesium chloride （MgC1） have been calculated by using multi-reference configuration interaction method with Davidson correction （MRCI ＋ Q）. The core-val...The potential energy curves （PECs） of 14 A-S states for magnesium chloride （MgC1） have been calculated by using multi-reference configuration interaction method with Davidson correction （MRCI ＋ Q）. The core-valence correlation （CV）, scalar relativistic effect, and spin-orbit coupling （SOC） effect are considered in the electronic structure computations. The spectroscopic constants of X2∑＋ and A2П states have been obtained, which are in good agreement with the existing theoretical and experimental results. Furthermore, other higher electronic states are also characterized. The permanent dipole moments （PDMs） of A-S states and the spinorbit （SO） matrix elements between A-S states are also computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the avoided crossing between the states with the same symmetry. The SOC effect is taken into account with Breit-Panli operator, which makes the 14 A-S states split into 30 Ωstates, and leads to a double-well potential of the Ω =（3）1/2 state. The energy splitting for the A2I-I is calculated to be 53.61 cm-1 and in good agreement with the experimental result 54.47 cm-1. The transition dipole moments （TDMs）, Franck-Condon factors （FCFs）, and the corresponding radiative lifetimes of the selected transitions from excited Ω states to the ground state X2∑＋ 1/2 have been reported. The computed radiative lifetimes tV1, of low-lying excitesΩ states are all on the order of 10 ns. Finally, the feasibility of laser cooling of MgC1 molecule has been analyzed.展开更多
Lead oxide（Pb O）, which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in Pb O, the excited sta...Lead oxide（Pb O）, which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in Pb O, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of Pb O have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin–orbital coupling on the electronic structure of the Pb O molecule are estimated. The potential energy curves of 18 Λ-S states correlated to the lowest dissociation limit（Pb（~3P_g） ＋ O（~3P_g）） are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm^（-1）, for instance, X^1Σ~＋, 1~3Σ~＋,and 1~3Σ^-, and their spin–orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18 Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X^1Σ~＋and 1~3Σ~＋are consistent with the previous experimental results. The transition dipole moments from 1~1Π, 2~1Π, and 2~Σ to X^1Σ~＋and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 1~1Π, 2~1Π, and 2~1Σ~＋ states are evaluated.展开更多
The spontaneous magnetic transitions and corresponding magnetoelastic properties of intermetallic compounds RMn2Ge2（R=Gd, Tb and Dy） were investigated by using the X-ray diffraction method and magnetic measurement. ...The spontaneous magnetic transitions and corresponding magnetoelastic properties of intermetallic compounds RMn2Ge2（R=Gd, Tb and Dy） were investigated by using the X-ray diffraction method and magnetic measurement. The results showed that the compounds experience two magnetic transitions, namely the second-order paramagnetic to antiferromagnetic transition at temperature TN（TN=368, 423 and 443 K for Gd Mn2 Ge2, Tb Mn2 Ge2 and Dy Mn2 Ge2, respectively） and the first-order antiferromagnetic-ferrimagnetic transition at temperature Tt（Tt=96, 80 and 40 K for Gd Mn2 Ge2, Tb Mn2 Ge2 and Dy Mn2 Ge2, respectively） as the temperature decreases. The temperature dependence of the lattice constant a（T） displays a negative magnetoelastic anomaly at the second-order transition point TN and, at the first-order transition Tt, a increases abruptly for Gd Mn2 Ge2 and Tb Mn2 Ge2, Da/a about 10^（-3）. Nevertheless, the lattice constant c almost does not change at these transition points indicating that such magnetoelastic anomalies are mainly contributed by the Mn-sublattice. The transitions of the magnetoelastic properties are also evidenced on the temperature dependence of magnetic susceptibility χ. The first-order transition behavior at Tt is explained by the Kittel mode of exchange inversion.展开更多
We investigated mechanical properties of concretes made with impurity aggregates of different combinations. Besides the mechanisms were explored by EDS, CT, and hardness testing. The results showed that fully rust-sta...We investigated mechanical properties of concretes made with impurity aggregates of different combinations. Besides the mechanisms were explored by EDS, CT, and hardness testing. The results showed that fully rust-stained and surface rust-stained sandstone aggregate had significant adverse impact on the compressive strength of concrete while sandstone aggregate had a much more obvious impact on the ultimate tension of concrete. Concrete crack was more prone to expand along surfaces and the micro-hardness of interfacial transition zone of different aggregates was ranked in decreasing trend as sandstone, slate, SR sandstone, marble, and FR sandstone. The cluster growth of long needle-like ettringite crystal and strong preferential growth trend of Ca（OH）2 crystals would result in wider interfacial transition zone range of concretes made with fully rust-stained sandstone and marble aggregate, respectively. Therefore, the impurity aggregate content should be strictly controlled during aggregate selection.展开更多
In this paper, we report on the comprehensive alcohol-/ion-responsive properties of a smart copolymer poly（N- isopropylacry]amide-co-benzo-18-crown-6-acrylamide） （P（NIPAM-co-BCAm））. The orthogonal design method ...In this paper, we report on the comprehensive alcohol-/ion-responsive properties of a smart copolymer poly（N- isopropylacry]amide-co-benzo-18-crown-6-acrylamide） （P（NIPAM-co-BCAm））. The orthogonal design method is adopted for experimental design. The experimental results show that alcohol can trigger the shrinking and Ba2t can induce the swelling of the P（NIPAM-co-BCAm） copolymer. According to the phase transition tempera- ture （LCST） change results of the copolymer, the influence of variables on the LCST changes weakens in the following order： alcohol concentration 〉 alcohol species 〉 metal ion species 〉 BCAm concentration 〉 ion concentration. The larger the alcohol concentration and the larger the molecular size of alcohols, the lower the LCST value; on the contrary, the more the BCAm content in the copolymer or the larger the BCAm/ion complex stability constant （IgK） or the larger the ion concentration is, the higher the LCST value. For a P（NIPAM-co-BCAm ） copolymer with a fixed BCAm content, a binary function of ion concentration and IgK of BCAm/ion is developed to precisely predict the LCST values of the copolymer in different metal ion solutions. The results provide valuable information for fabricating artificial biomimetic G-protein-gated inwardly rectifying potassium （GIRK） channels that are activated by alcohol and inhibited by Ba2＋.展开更多
A novel epoxy-imide resin based on diglycidyl ether of bisphenol-A and N-（4-hydroxyphenyl）terahydrophthalic anhydrideimide（HTAM） was synthesized. The structural characterization of the epoxy-imide resin was conduc...A novel epoxy-imide resin based on diglycidyl ether of bisphenol-A and N-（4-hydroxyphenyl）terahydrophthalic anhydrideimide（HTAM） was synthesized. The structural characterization of the epoxy-imide resin was conducted by FT-IR spectra. 4,4＇-diaminodiphneylmethane（DDM） was used as a curing agent for the epoxy-imide resin. The thermal properties of the cured resin were evaluated with dynamic mechanical analyses（DMA） and thermogravimetric analysis（TGA）. The results showed that the cured resin exhibited a high glass transition temperature（Tg） of 186 ℃ when the molar amount of HTAM was 0.04 mol in the resin. The yields of the cured resin at 800 ℃ raised from 16.45% to 19.41%. The flexural properties were also measured, the flexural strength raised from 79.4 to 95.7 MPa, and the flexural modulus exhibited from 2.6 to 3.0 GPa.展开更多
Effects of hydrogen on the mechanical properties of differently aged 7175 aluminum alloys were investigated by using cathodic H-permeation, slow strain rate tension and so on. The results indicate that both the yield ...Effects of hydrogen on the mechanical properties of differently aged 7175 aluminum alloys were investigated by using cathodic H-permeation, slow strain rate tension and so on. The results indicate that both the yield stress and the percentage reduction of area decrease with increasing hydrogen charging time, and the degree of reduction decreases as aging time increases for the same hydrogen charging time.展开更多
Improved life assessment techniques will enable engineering components to be replaced before failure, thereby reducing the risk of industrial accidents as well as minimizing financial loss due to unscheduled outages. ...Improved life assessment techniques will enable engineering components to be replaced before failure, thereby reducing the risk of industrial accidents as well as minimizing financial loss due to unscheduled outages. For components operating at high temperatures, temperature measurement is very important. In many situations, the environmental conditions are too hostile for conventional techniques to be used. Researchers over the world have been looking for new techniques for temperature measurement and one such device, called Feroplug, has been developed previously by the and coworkers. The Feroplug has been patented in USA, UK and Europe by the British Technology Group. The underlying principle of the Feroplug is based on the transformation of ferrite in some specially designed duplex stainless steels. This paper describes a new invention called Sigmaplug which is a new development of the Feroplug but using an entirely different physical principle. It was discovered that the sigma phase in Fe展开更多
Calculations on the spectroscopic constants and transition properties of the first three states(a^(1)△,b^(1)Σ^(+),and X3Σ-)of the Sb H molecule were performed under the relativistic framework using the exact two-co...Calculations on the spectroscopic constants and transition properties of the first three states(a^(1)△,b^(1)Σ^(+),and X3Σ-)of the Sb H molecule were performed under the relativistic framework using the exact two-component Hamiltonian(X2C).The potential energy curves in the Franck-Condon region were computed and compared with the previous values.Furthermore,the transition dipole moments for the weak spin-forbidden transitions(b0^(+)-X10^(+),b0^(+)-X_(2)1,X10^(+)-X_(2)1,and X_(2)1-a2)were reported.The spontaneous radiative lifetime of the b1Σ^(+)(υ′=0)state was calculated as 163.5±7.5μs,which is in reasonable agreement with the latest experimental value of 173±3μs.The spontaneous radiative lifetimes of the X_(2)1(υ′=0)state and the a2(υ′=0)state were calculated to be 48.6 s and~8 ms,respectively.Our study is expected to be a benchmark transition property computation for comparison with other theoretical and experimental results.The datasets presented in this paper,including the transition dipole moments,are openly available at https://dx.doi.org/10.11922/sciencedb.j00113.00018.展开更多
A novel material of ZrMnMo3012 with negative thermal expansion is presented. The phase transition temperature and coemcient of thermal expansion （CTE） are investigated by temperature-dependent x-ray diffraction and ...A novel material of ZrMnMo3012 with negative thermal expansion is presented. The phase transition temperature and coemcient of thermal expansion （CTE） are investigated by temperature-dependent x-ray diffraction and Raman spectra. It is shown that ZrMnMo3012 adopts monoclinic structure with space group P21/a （No. 14） from 298 to 358K and transforms to orthorhombic with space group Pnma （No. 62） above 363K. The linear CTE obtained from the results of XRD refinement is -2.80 × 10-6 K-1 from 363 to 873 K. The CTE of the bulk cylinder ceramic measured by a thermal dilatometer is -4.7× 10-6 K-1 from 373 to 773K approximatively.展开更多
The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional t...The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At zero pressure all the hydrides were stable in the ferromagnetic state. The calculated lattice parameters were in good agreement with the experimental results. The bulk modulus decreased with the increase in the hydrogen content for these hydrides. The electronic structure revealed that di-hydrides were metallic whereas trihydrides were half metallic at zero pressure. A pressure-induced structural phase transition from cubic to hexagonal phase was predicted in these hydrides. The computed elastic constants indicated that these hydrides were mechanically stable at zero pressure. The calculated Debye temperature values were in good agreement with experimental and other theoretical results. A half metallic to metallic transition was also observed in REH3 under high pressure. Ferromagnetism was quenched in these hydrides at high pressures.展开更多
Nb has a positive effect on improving the mechanical properties of metal materials, and it is expected to strengthen CoCrCuFeNi high-entropy alloys （HEAs） with outstanding ductility and relatively weak strength. In ...Nb has a positive effect on improving the mechanical properties of metal materials, and it is expected to strengthen CoCrCuFeNi high-entropy alloys （HEAs） with outstanding ductility and relatively weak strength. In this paper, the alloying effects of Nb on the microstructural evolution and the mechanical properties of the （CoCrCuFeNi）100-xNbx HEA were investigated systematically. The result shows that Nb promotes the phase transition from FCC （face-centered cubic） to Laves phase, and the volume fractions of Laves phase increase from 0% to 58.2% as the Nb content increases, Compressive testing shows that the addition of Nb has a positive effect on improving the strength of CoCrCuFeNi HEA. The compressive yield strength of （CoCrCuFeNi）100-xNbx HEAs increases from 338 MPa to 1322 MPa and the fracture strain gradually reduces from 60.0% （no fracture） to 8.1% as the Nb content increases from 0 to 16 at.%. The volume fraction increase of hard Laves phase is the key factor for the strength increase, and the reduction of the VEC （valence electron concentration） value induced by the addition of Nb is beneficial for the increase of the Laves phase content in these alloys.展开更多
To switch quadratic nonlinear optical（NLO） effects has become an exciting branch of the NLO material science. However, solid-state molecular crystals showing tunable and switchable NLO behaviors remain scarce. Here,...To switch quadratic nonlinear optical（NLO） effects has become an exciting branch of the NLO material science. However, solid-state molecular crystals showing tunable and switchable NLO behaviors remain scarce. Here, we report an organic picrate-based binary molecular crystal, triethylammonium picrate（TEAP）, which undergoes an above-room-temperature phase transition at T_c=319 K, being solidly confirmed by the thermal and dielectric measurements. A large thermal hysteresis of ~7 K discloses the first-order feature for its phase transition. More strikingly, the quadratic NLO effects of TEAP can be switched in the vicinity of Tc. That is, TEAP exhibits NLO-active response of ~1.5 times as large as that of KDP below T_c（i.e., NLO-on state）, while its NLO effects totally disappear above T_c（NLO-off state）. Structure analyses disclose that the order-disorder transformations of triethylammonium cations and picrate anions collectively contribute to its phase transition, as well as switchable NLO behaviors. This work opens up a new pathway to the designing and assembling of stimuli-responsive materials.展开更多
Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH4（M = B, Al, Ga） for five different crystal structures, nam...Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH4（M = B, Al, Ga） for five different crystal structures, namely hexagonal（P63mc）, tetragonal（P42/nmc）, tetragonal（P421c）, orthorhombic（Pnma） and monoclinic（P21/c）. Among the considered structures, tetragonal（P421c） phase is found to be the most stable one for these metal hydrides at normal pressure. A pressure-induced structural phase transition from tetragonal（P421c） to monoclinic（P21/c） phase is observed in all the three metal hydrides. The electronic structure reveals that these hydrides are wide band gap semiconductors. The calculated elastic constants indicate that these alkali metal tetrahydrides are mechanically stable at normal pressure.展开更多
Inkjet printing is a new fabricating method that can realize the precise film deposition. For polymer inks, the coil-stretch transition of polymer chains always impacts the ink droplet formation and a beads-on-a strin...Inkjet printing is a new fabricating method that can realize the precise film deposition. For polymer inks, the coil-stretch transition of polymer chains always impacts the ink droplet formation and a beads-on-a string structure filament is formed, thus generating unwanted satellite droplets. This review provides a short introduction of the dynamic process of the droplet formation. Then fluid theological requirements for a printable polymer ink are summarized. Finally the strain hardening phenomenon of polymer chains in the filament formation and its impact on polymer ink-jetting are discussed. The research of viscoelastic polymer inks shows that rheological parameters and viscoelasticity are two key factors that determine the printability of polymer inks.展开更多
基金Funded by the Fundamental Research Funds for the Central Universities(WUT:142201001)
文摘The feasibility of using coral reef sand（CRS） in Portland cement concrete is investigated by testing the mechanical property and microstructure of concrete. The composition, structure and properties of the CRS are analyzed. Mechanical properties and microstructure of concrete with CRS are studied and compared to concrete with natural river sand. The relationship between the microstructure and performance of CRS concrete is established. The CRS has a porous surface with high water intake capacity, which contributes to the mechanical properties of concrete. The interfacial transition zone between the cement paste and CRS is densified compared to normal concrete with river sand. Hydration products form in the pore space of CRS and interlock with the matrix of cement paste, which increases the strength. The total porosity of concrete prepared with CRS is higher than that with natural sand. The main difference in pore size distribution is the fraction of fine pores in the range of 100 nm.
基金supported by the National Natural Science Foundation of China(Grant Nos.11474208 and 11565018)the Department of Education Fund Item of Gansu Province,China(Grant No.2015B-109)the Doctoral Scientific Fund Project of Longdong University,China(Grant No.XYBY1601)
文摘The atomic structure and transition properties of H-like Al embedded in hot and dense plasmas are investigated using modified GRASP2 K code. The plasma screening effect on the nucleus is described using the self-consistent field ion sphere model. The effective nuclear potential decreases much more quickly with increasing average free electron density,but increases slightly with increasing electron temperature. The variations of the transition energies, transition probabilities,and oscillator strengths with the free electron density and electron temperature are the same as that of the effective nuclear potential. The results reported in this work agree well with other available theoretical results and are useful for plasma diagnostics.
基金Supported by the National Natural Science Foundation of China under Grant No 11404180the Natural Science Foundation of Heilongjiang Province under Grant Nos F201335,A2015010,and A2015011the Postdoctoral Scientific Research Developmental Fund of Heilongjiang Province under Grant No LBH-Q14159
文摘The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, and the Davidson correction（q-Q） are also considered. The spectroscopic parameters of bound states are derived by the electronic structures of PF and PF＋, which are in good accordance with the measurements. The transition dipole moments of spin-allowed transitions are evaluated, and the radiative lifetimes of several A S states of PF and PF＋ are obtained.
基金Funded by the National Natural Science Foundation of China(No.11547115)the Science Research Foundation for Ph D of Liaoning Province(No.201501091)
文摘The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-VSe2 and 1T-VSe2, monolayer H-VSe2 and T-VSe2 are all demonstrated as thermodynamically stable by lattice dynamic calculations. More interestingly, the phase transition temperature is dramatically different due to the lattice size. Finally, owing to different crystal structures, H-VSe2 is semimetallic whereas T-VSe2 is totally metallic and also they have different magnetic moments. Our main argument is that being exfoliated from bulk to monolayer, 2H-VSe2 transforms to T-VSe2, accompanied by both semimetallic-metallic transition and dramatic magnetic moment variation. Our calculations provide a novel structure phase transition and an efficient way to modulate the electronic structure and magnetic moment of layered VSe2, which suggests potential applications as high-performance functional nanomaterial.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11564019,11574114,11147158,91221301 and 11264020the Natural Science Foundation of Jilin Province under Grant No 20150101003JC
文摘An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states of MgH are derived. Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results. The permanent dipole moments （PDMs） and the spin-orbit （SO） matrix elements of A-S states are computed. The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point. The SOC effect leads to the five A-S states split into ten Ω states and results in the double potential well of （2）1//2 state. Finally, the transition properties from the （2）1//2, （1）3//2 and （3）1//2 states to the ground state X2∑＋1//2 transitions are obtained, including the transition dipole moments, Franck-Condon factors and radiative lifetimes.
基金Project supported by the National Natural Science Foundation of China(Grand Nos.11564019,11147158,11264020,and 11574114)Jiangxi Provincial Education Department Project,China(Grand No.GJJ170654)
文摘The potential energy curves （PECs） of 14 A-S states for magnesium chloride （MgC1） have been calculated by using multi-reference configuration interaction method with Davidson correction （MRCI ＋ Q）. The core-valence correlation （CV）, scalar relativistic effect, and spin-orbit coupling （SOC） effect are considered in the electronic structure computations. The spectroscopic constants of X2∑＋ and A2П states have been obtained, which are in good agreement with the existing theoretical and experimental results. Furthermore, other higher electronic states are also characterized. The permanent dipole moments （PDMs） of A-S states and the spinorbit （SO） matrix elements between A-S states are also computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the avoided crossing between the states with the same symmetry. The SOC effect is taken into account with Breit-Panli operator, which makes the 14 A-S states split into 30 Ωstates, and leads to a double-well potential of the Ω =（3）1/2 state. The energy splitting for the A2I-I is calculated to be 53.61 cm-1 and in good agreement with the experimental result 54.47 cm-1. The transition dipole moments （TDMs）, Franck-Condon factors （FCFs）, and the corresponding radiative lifetimes of the selected transitions from excited Ω states to the ground state X2∑＋ 1/2 have been reported. The computed radiative lifetimes tV1, of low-lying excitesΩ states are all on the order of 10 ns. Finally, the feasibility of laser cooling of MgC1 molecule has been analyzed.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11404180 and 11574114)the Natural Science Foundation of Heilongjiang Province,China(Grant No.A2015010)+1 种基金the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province,China(Grant No.UNPYSCT-2015095)the Natural Science Foundation of Jilin Province,China(Grant No.20150101003JC)
文摘Lead oxide（Pb O）, which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in Pb O, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of Pb O have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin–orbital coupling on the electronic structure of the Pb O molecule are estimated. The potential energy curves of 18 Λ-S states correlated to the lowest dissociation limit（Pb（~3P_g） ＋ O（~3P_g）） are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm^（-1）, for instance, X^1Σ~＋, 1~3Σ~＋,and 1~3Σ^-, and their spin–orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18 Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X^1Σ~＋and 1~3Σ~＋are consistent with the previous experimental results. The transition dipole moments from 1~1Π, 2~1Π, and 2~Σ to X^1Σ~＋and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 1~1Π, 2~1Π, and 2~1Σ~＋ states are evaluated.
基金Funded by the National Natural Science Foundation of China(Nos.11547186,11604091)the Natural Science Foundation of Hunan Province(No.2018JJ2019)the Research Foundation of Education Bureau of Hunan Province,China(No.16B048)
文摘The spontaneous magnetic transitions and corresponding magnetoelastic properties of intermetallic compounds RMn2Ge2（R=Gd, Tb and Dy） were investigated by using the X-ray diffraction method and magnetic measurement. The results showed that the compounds experience two magnetic transitions, namely the second-order paramagnetic to antiferromagnetic transition at temperature TN（TN=368, 423 and 443 K for Gd Mn2 Ge2, Tb Mn2 Ge2 and Dy Mn2 Ge2, respectively） and the first-order antiferromagnetic-ferrimagnetic transition at temperature Tt（Tt=96, 80 and 40 K for Gd Mn2 Ge2, Tb Mn2 Ge2 and Dy Mn2 Ge2, respectively） as the temperature decreases. The temperature dependence of the lattice constant a（T） displays a negative magnetoelastic anomaly at the second-order transition point TN and, at the first-order transition Tt, a increases abruptly for Gd Mn2 Ge2 and Tb Mn2 Ge2, Da/a about 10^（-3）. Nevertheless, the lattice constant c almost does not change at these transition points indicating that such magnetoelastic anomalies are mainly contributed by the Mn-sublattice. The transitions of the magnetoelastic properties are also evidenced on the temperature dependence of magnetic susceptibility χ. The first-order transition behavior at Tt is explained by the Kittel mode of exchange inversion.
基金Funded partly by the Major State Basic Research Development Program("973"Program,Nos.2015CB655101 and 2013CB035901)the National Natural Science Foundation of China(Nos.51379163 and 51579195)
文摘We investigated mechanical properties of concretes made with impurity aggregates of different combinations. Besides the mechanisms were explored by EDS, CT, and hardness testing. The results showed that fully rust-stained and surface rust-stained sandstone aggregate had significant adverse impact on the compressive strength of concrete while sandstone aggregate had a much more obvious impact on the ultimate tension of concrete. Concrete crack was more prone to expand along surfaces and the micro-hardness of interfacial transition zone of different aggregates was ranked in decreasing trend as sandstone, slate, SR sandstone, marble, and FR sandstone. The cluster growth of long needle-like ettringite crystal and strong preferential growth trend of Ca（OH）2 crystals would result in wider interfacial transition zone range of concretes made with fully rust-stained sandstone and marble aggregate, respectively. Therefore, the impurity aggregate content should be strictly controlled during aggregate selection.
基金Supported by the National Natural Science Foundation of China(21136006)the Foundation for the Author of National Excellent Doctoral Dissertation of PR China(201163)the National High Technology Research and Development Program(2012AA021403)
文摘In this paper, we report on the comprehensive alcohol-/ion-responsive properties of a smart copolymer poly（N- isopropylacry]amide-co-benzo-18-crown-6-acrylamide） （P（NIPAM-co-BCAm））. The orthogonal design method is adopted for experimental design. The experimental results show that alcohol can trigger the shrinking and Ba2t can induce the swelling of the P（NIPAM-co-BCAm） copolymer. According to the phase transition tempera- ture （LCST） change results of the copolymer, the influence of variables on the LCST changes weakens in the following order： alcohol concentration 〉 alcohol species 〉 metal ion species 〉 BCAm concentration 〉 ion concentration. The larger the alcohol concentration and the larger the molecular size of alcohols, the lower the LCST value; on the contrary, the more the BCAm content in the copolymer or the larger the BCAm/ion complex stability constant （IgK） or the larger the ion concentration is, the higher the LCST value. For a P（NIPAM-co-BCAm ） copolymer with a fixed BCAm content, a binary function of ion concentration and IgK of BCAm/ion is developed to precisely predict the LCST values of the copolymer in different metal ion solutions. The results provide valuable information for fabricating artificial biomimetic G-protein-gated inwardly rectifying potassium （GIRK） channels that are activated by alcohol and inhibited by Ba2＋.
基金Funded by the National Natural Science Foundation of China(No.51572205)the National Natural Science Foundation of Hubei Province,China(No.2014CFB854)the Equipment Pre-Research Joint Fund of EDD and MOE(No.6141A02033209)
文摘A novel epoxy-imide resin based on diglycidyl ether of bisphenol-A and N-（4-hydroxyphenyl）terahydrophthalic anhydrideimide（HTAM） was synthesized. The structural characterization of the epoxy-imide resin was conducted by FT-IR spectra. 4,4＇-diaminodiphneylmethane（DDM） was used as a curing agent for the epoxy-imide resin. The thermal properties of the cured resin were evaluated with dynamic mechanical analyses（DMA） and thermogravimetric analysis（TGA）. The results showed that the cured resin exhibited a high glass transition temperature（Tg） of 186 ℃ when the molar amount of HTAM was 0.04 mol in the resin. The yields of the cured resin at 800 ℃ raised from 16.45% to 19.41%. The flexural properties were also measured, the flexural strength raised from 79.4 to 95.7 MPa, and the flexural modulus exhibited from 2.6 to 3.0 GPa.
文摘Effects of hydrogen on the mechanical properties of differently aged 7175 aluminum alloys were investigated by using cathodic H-permeation, slow strain rate tension and so on. The results indicate that both the yield stress and the percentage reduction of area decrease with increasing hydrogen charging time, and the degree of reduction decreases as aging time increases for the same hydrogen charging time.
文摘Improved life assessment techniques will enable engineering components to be replaced before failure, thereby reducing the risk of industrial accidents as well as minimizing financial loss due to unscheduled outages. For components operating at high temperatures, temperature measurement is very important. In many situations, the environmental conditions are too hostile for conventional techniques to be used. Researchers over the world have been looking for new techniques for temperature measurement and one such device, called Feroplug, has been developed previously by the and coworkers. The Feroplug has been patented in USA, UK and Europe by the British Technology Group. The underlying principle of the Feroplug is based on the transformation of ferrite in some specially designed duplex stainless steels. This paper describes a new invention called Sigmaplug which is a new development of the Feroplug but using an entirely different physical principle. It was discovered that the sigma phase in Fe
基金Project supported by the National Natural Science Foundation of China(Grant No.11874177)。
文摘Calculations on the spectroscopic constants and transition properties of the first three states(a^(1)△,b^(1)Σ^(+),and X3Σ-)of the Sb H molecule were performed under the relativistic framework using the exact two-component Hamiltonian(X2C).The potential energy curves in the Franck-Condon region were computed and compared with the previous values.Furthermore,the transition dipole moments for the weak spin-forbidden transitions(b0^(+)-X10^(+),b0^(+)-X_(2)1,X10^(+)-X_(2)1,and X_(2)1-a2)were reported.The spontaneous radiative lifetime of the b1Σ^(+)(υ′=0)state was calculated as 163.5±7.5μs,which is in reasonable agreement with the latest experimental value of 173±3μs.The spontaneous radiative lifetimes of the X_(2)1(υ′=0)state and the a2(υ′=0)state were calculated to be 48.6 s and~8 ms,respectively.Our study is expected to be a benchmark transition property computation for comparison with other theoretical and experimental results.The datasets presented in this paper,including the transition dipole moments,are openly available at https://dx.doi.org/10.11922/sciencedb.j00113.00018.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11574276,51503185 and 51302249the Doctoral Fund of the Ministry of Education of China under Grant No 20114101110003
文摘A novel material of ZrMnMo3012 with negative thermal expansion is presented. The phase transition temperature and coemcient of thermal expansion （CTE） are investigated by temperature-dependent x-ray diffraction and Raman spectra. It is shown that ZrMnMo3012 adopts monoclinic structure with space group P21/a （No. 14） from 298 to 358K and transforms to orthorhombic with space group Pnma （No. 62） above 363K. The linear CTE obtained from the results of XRD refinement is -2.80 × 10-6 K-1 from 363 to 873 K. The CTE of the bulk cylinder ceramic measured by a thermal dilatometer is -4.7× 10-6 K-1 from 373 to 773K approximatively.
文摘The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At zero pressure all the hydrides were stable in the ferromagnetic state. The calculated lattice parameters were in good agreement with the experimental results. The bulk modulus decreased with the increase in the hydrogen content for these hydrides. The electronic structure revealed that di-hydrides were metallic whereas trihydrides were half metallic at zero pressure. A pressure-induced structural phase transition from cubic to hexagonal phase was predicted in these hydrides. The computed elastic constants indicated that these hydrides were mechanically stable at zero pressure. The calculated Debye temperature values were in good agreement with experimental and other theoretical results. A half metallic to metallic transition was also observed in REH3 under high pressure. Ferromagnetism was quenched in these hydrides at high pressures.
基金supported by the National Natural Science Foundation of China (No. 51331005)the National Science Fund for Distinguished Young Scholars (No. 51425402)
文摘Nb has a positive effect on improving the mechanical properties of metal materials, and it is expected to strengthen CoCrCuFeNi high-entropy alloys （HEAs） with outstanding ductility and relatively weak strength. In this paper, the alloying effects of Nb on the microstructural evolution and the mechanical properties of the （CoCrCuFeNi）100-xNbx HEA were investigated systematically. The result shows that Nb promotes the phase transition from FCC （face-centered cubic） to Laves phase, and the volume fractions of Laves phase increase from 0% to 58.2% as the Nb content increases, Compressive testing shows that the addition of Nb has a positive effect on improving the strength of CoCrCuFeNi HEA. The compressive yield strength of （CoCrCuFeNi）100-xNbx HEAs increases from 338 MPa to 1322 MPa and the fracture strain gradually reduces from 60.0% （no fracture） to 8.1% as the Nb content increases from 0 to 16 at.%. The volume fraction increase of hard Laves phase is the key factor for the strength increase, and the reduction of the VEC （valence electron concentration） value induced by the addition of Nb is beneficial for the increase of the Laves phase content in these alloys.
基金supported by the National Natural Science Foundation of China(Nos. 21622108, 21525104, 21601188, 91422301, 21373220, 51402296 and 51502290)the Natural Science Foundation of Fujian Province(No. 2015J05040)+2 种基金the Strategic Priority Research Program of the Chinese Academy of Sciences(CAS)(No. XDB20000000)the Youth Innovation Promotion of CAS(No. 2014262)the State Key Laboratory of Luminescence and Applications(No. SKLA-2016-09)
文摘To switch quadratic nonlinear optical（NLO） effects has become an exciting branch of the NLO material science. However, solid-state molecular crystals showing tunable and switchable NLO behaviors remain scarce. Here, we report an organic picrate-based binary molecular crystal, triethylammonium picrate（TEAP）, which undergoes an above-room-temperature phase transition at T_c=319 K, being solidly confirmed by the thermal and dielectric measurements. A large thermal hysteresis of ~7 K discloses the first-order feature for its phase transition. More strikingly, the quadratic NLO effects of TEAP can be switched in the vicinity of Tc. That is, TEAP exhibits NLO-active response of ~1.5 times as large as that of KDP below T_c（i.e., NLO-on state）, while its NLO effects totally disappear above T_c（NLO-off state）. Structure analyses disclose that the order-disorder transformations of triethylammonium cations and picrate anions collectively contribute to its phase transition, as well as switchable NLO behaviors. This work opens up a new pathway to the designing and assembling of stimuli-responsive materials.
文摘Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH4（M = B, Al, Ga） for five different crystal structures, namely hexagonal（P63mc）, tetragonal（P42/nmc）, tetragonal（P421c）, orthorhombic（Pnma） and monoclinic（P21/c）. Among the considered structures, tetragonal（P421c） phase is found to be the most stable one for these metal hydrides at normal pressure. A pressure-induced structural phase transition from tetragonal（P421c） to monoclinic（P21/c） phase is observed in all the three metal hydrides. The electronic structure reveals that these hydrides are wide band gap semiconductors. The calculated elastic constants indicate that these alkali metal tetrahydrides are mechanically stable at normal pressure.
基金supported by the National Natural Science Foundation of China(Nos. 51473161,21574130)the National Basic Research Program of China (973 Program, No. 2015CB655001)National Key R&D Program of "Strategic Advanced Electronic Materials"(Nos.2016YFB0401301,2016YFB0401100)
文摘Inkjet printing is a new fabricating method that can realize the precise film deposition. For polymer inks, the coil-stretch transition of polymer chains always impacts the ink droplet formation and a beads-on-a string structure filament is formed, thus generating unwanted satellite droplets. This review provides a short introduction of the dynamic process of the droplet formation. Then fluid theological requirements for a printable polymer ink are summarized. Finally the strain hardening phenomenon of polymer chains in the filament formation and its impact on polymer ink-jetting are discussed. The research of viscoelastic polymer inks shows that rheological parameters and viscoelasticity are two key factors that determine the printability of polymer inks.
