Phase Transition and Negative Thermal Expansion Property of ZrMnMo_3O_(12)

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.

Atomic structure and transition properties of H-like Al in hot and dense plasmas

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.

INVESTIGATION OF HYDROGEN INDUCED DUCTILE BRITTLE TRANSITION IN 7175 ALUMINUM ALLOY

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.

A Precise Description of the Electronic Structures and Spin-Allowed Transition Properties of PF and Its Cation:All-Electron Configuration-Interaction Investigations Including Relativistic Effect

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.

Electronic structures and elastic properties of monolayer and bilayer transition metal dichalcogenides MX_2(M= Mo,W;X= O,S,Se,Te):A comparative first-principles study

First-principle calculations with different exchange-correlation functionals, including LDA, PBE, and vd W-DF functional in the form of opt B88-vd W, have been performed to investigate the electronic and elastic properties of twodimensional transition metal dichalcogenides（TMDCs） with the formula of MX2（M = Mo, W; X = O, S, Se, Te） in both monolayer and bilayer structures. The calculated band structures show a direct band gap for monolayer TMDCs at the K point except for MoO2 and WO2. When the monolayers are stacked into a bilayer, the reduced indirect band gaps are found except for bilayer WTe2, in which the direct gap is still present at the K point. The calculated in-plane Young moduli are comparable to that of graphene, which promises possible application of TMDCs in future flexible and stretchable electronic devices. We also evaluated the performance of different functionals including LDA, PBE, and opt B88-vd W in describing elastic moduli of TMDCs and found that LDA seems to be the most qualified method. Moreover, our calculations suggest that the Young moduli for bilayers are insensitive to stacking orders and the mechanical coupling between monolayers seems to be negligible.

Tunable Electronic and Magnetic Properties from Structure Phase Transition of Layered Vanadium Diselenide

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.

Phase transition and thermodynamic properties of BiFeO_3 from first-principles calculations

The first-principles projector-augmented wave method employing the quasi-harmonic Debye model,is applied to investigate the thermodynamic properties and the phase transition between the trigonal R3c structure and the orthorhombic Pnma structure.It is found that at ambient temperature,the phase transition from the trigonal R3c phase to the orthorhombic Pnma phase is a first-order antiferromagnetic-nonmagnetic and insulator-metal transition,and occurs at 10.56 GPa,which is in good agreement with experimental data.With increasing temperature,the transition pressure decreases almost linearly.Moreover,the thermodynamic properties including Grneisen parameter,heat capacity,entropy,and the dependences of thermal expansion coefficient on temperature and pressure are also obtained.

Theoretical Study on the Spectroscopic Parameters and Transition Properties of MgH Radical Including Spin-orbit Coupling

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.

Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

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.

Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

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.

Spontaneous Magnetic Transitions and Corresponding Magnetoelastic Properties of Intermetallic Compounds RMn_2Ge_2(R=Gd, Tb and Dy)

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.

Studies on the Redox Properties of Undecatungstotitanates Containing One Kind of Transition Metal

Some monosubstituted Keggin or Dawson anions nave been reporten by Hill to be "remarkably effective" catalysts for the epoxidation of alkenes, Hill, Finke and Neumann reported respectively that the transition metal monosubstituted heteropolyanions [PW;O;M（H;O）]";, [P;W;O;M（L）]"- and [SiW;O;Ru（H;O）];have an ability to catalyze the epoxidation of alkenes. And the undecatungstotitanates with one kind of transition metal have

Mechanical Properties and Microstructure of Portland Cement Concrete Prepared with Coral Reef Sand

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.

SIGMAPLUG—A NEW TEMPERATURE INDICATOR FOR REMAINING LIFE ASSESSMENT OF HIGH TEMPERATURE COMPONENTS

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

Configuration interaction studies on the spectroscopic properties of PbO including spin-orbit coupling

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.

Properties and Microstructures of Full Graded Concrete Containing Varied Impurity Aggregate

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.

Thermal and Mechanical Properties of Epoxy Resin Modified with N-(4-hydroxyphenyl)terahydrophthalic Anhydrideimide

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.

Critical parameters near the ferromagnetic-paramagnetic phase transition in La_(0.67–x)Y_xBa_(0.23)Ca_(0.1)MnO_3 compounds(x=0.10 and x=0.15)

The critical properties of the mixed manganite La0.67–x Y x Ba0.23Ca0.1Mn O3 with x=0.10 and x=0.15 around the paramagnetic（PM）-ferromagnetic（FM） phase transition were investigated through various techniques. These involved modified Arrott plots, Kouvel-Fisher method and Widom scaling relation. Magnetic data, analyzed in the critical region, using the above methods, yielded the critical exponents for（x=0.10） La0.57Y0.10Ba0.23Ca0.1Mn O3（β=0.312±0.002 and γ=1.147±0.003 at T C=299.23±0.05 K）. Moreover, the estimated critical exponents of（x=0.15） La0.52Y0.15Ba0.23Ca0.1Mn O3 were β=0.286±0.004 and γ=0.943±0.002 at T C=289.53±0.06 K. The critical exponents＇ values were close to the theoretical values of 3D-Ising model and tricritical mean-field model. These results suggested that the present composition should be close to a tricritical point in the La0.67–x Y x Ba0.23Ca0.1Mn O3 phase diagram. Expressing the field dependence as ΔS M∝H n allowed us to establish a relationship between the exponent n and the critical exponents of the material and to propose a phenomenological universal curve for the field dependence of ΔS M.

Triethylammonium picrate： An above-room-temperature phase transition material to switch quadratic nonlinear optical properties

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.

First Principles Study of Structural Stability and Magnetic Property of Non-equilibrium Co–Mo Alloys

First principles calculations are carried out to investigate the structural stability of several non-equilibrium intermetallic phases in the cobalt（Co）–Mo system using spin polarized projected augmented-wave potentials. It is revealed that the Co3Mo, CoMo, and CoMo3 alloys are energetically favored to be in D019, B11, and A15 structures, respectively,and that the magnetic moments of Co atoms would decrease rapidly with an increasing percentage of Mo content and would most probably disappear when the content of Mo is no less than 50 at%. Generally, the calculated results in the present work match well with the available experimental observations.