The microstructure and thermophysical properties of Mg-2 Zn-x Cu alloys(x=0.5, 1.0 and 1.5, at.%) were investigated through microstructural and thermophysical characterization, heat treatment, and first-principles cal...The microstructure and thermophysical properties of Mg-2 Zn-x Cu alloys(x=0.5, 1.0 and 1.5, at.%) were investigated through microstructural and thermophysical characterization, heat treatment, and first-principles calculations. It was found that the addition of Cu had influence on the microstructure and thermophysical properties of the alloy. As the Cu content increased, the content of the MgCuZn phase increased in the as-cast alloys along with the electrical and thermal conductivities. After solution treatment, the eutectic structure partially decomposed and Zn atoms dissolved into the matrix, leading to the decrease in both the electrical and thermal conductivities of the alloy. During the early stages of the aging treatment, solute atoms precipitated from the matrix, thus increasing the electrical conductivity of the alloy. After aging for 24 h, the thermal conductivity of Mg-2 Zn-1.5 Cu alloy reached the maximum of 147.1 W/(m·K). The thermostable MgCuZn phases were responsible for increasing the electrical and thermal conductivities. Smaller amounts of Zn atoms dissolved in the matrix resulted in smaller lattice distortion and higher conductivities. The first-principles calculations findings also proved that the MgCuZn phases had very high conductance.展开更多
Three kinds of triazine based organic molecules designed for thermally activated delayed fluorescence （TADF） emitters are investigated by first-principles calculations. An optimal Hartree-Fork （HF） method is adopt...Three kinds of triazine based organic molecules designed for thermally activated delayed fluorescence （TADF） emitters are investigated by first-principles calculations. An optimal Hartree-Fork （HF） method is adopted for the calculation of energy gap between the first singlet state （S1） and the first triplet state （T1）. The natural transition orbital, the electron- hole （e-h） distribution and the e-h overlap diagram indicate that the S1 states for the three systems include both charge-transfer and some localized excitation component. Further quantitative analysis of the excitation property is performed by introducing the index Ar and the integral of e-h overlap S. It is found that symmetric geometry is a necessary condition for TADF emitters, which can provide more delocalized transition orbitals and consequently a small S1-T1 energy gap. Artful inserting aromatic groups between donors and acceptors can significantly enhance the oscillator strength. Finally, the energy state structures calculated with the optimal HF method is presented, which can provide basis for the study of the dynamics of excited states.展开更多
To better understand the relative stability and bonding characteristics of the L12, D022 and D023 structures for HfAl3, the formation enthalpies, electronic structures and thermodynamics properties were investigated b...To better understand the relative stability and bonding characteristics of the L12, D022 and D023 structures for HfAl3, the formation enthalpies, electronic structures and thermodynamics properties were investigated by first-principles calculations. The agreement of calculated equilibrium lattice parameters and formation enthalpies with experimental results indicates the reliability of this work. The order of structural stability is D023〉D022〉L12. The results of densities of states, atomic Mulliken charge and bond population support the best structural stability for D023 structure. Variations of thermodynamic properties with temperature were predicted via phonon frequencies calculation. The enthalpy, entropy, free energy of D023 structure change more quickly than those of the other two structures. The Debye temperatures of L12, D022 and D023 structures are 399, 407 and 416 K, respectively. The volume thermal expansions for HfAl3 increase exponentially at the low temperature, whereas the thermal expansion coefficients increase linearly at the high temperature.展开更多
Some compounds of group III-V semiconductor materials exhibit very good piezoelectric,mechanical,and thermal properties and their use in surface acoustic wave(SAW) devices operating specially at GHz frequencies.These ...Some compounds of group III-V semiconductor materials exhibit very good piezoelectric,mechanical,and thermal properties and their use in surface acoustic wave(SAW) devices operating specially at GHz frequencies.These materials have been appreciated for a long time due to their high acoustic velocities,which are important parameters for active microelectromechanical systems(MEMS) devices.For this object,first-principles calculations of the anisotropy and the hydrostatic pressure effect on the mechanical,piezoelectric and some thermal properties of the(B3) boron phosphide are presented,using the density functional perturbation theory(DFPT).The independent elastic and compliance constants,the Reuss modulus,Voigt modulus,and the shear modulus,the Kleinman parameter,the Cauchy and Born coefficients,the elastic modulus,and the Poisson ratio for directions within the important crystallographic planes of this compound under pressure are obtained.The direct and converse piezoelectric coefficients,the longitudinal,transverse,and average sound velocity,the Debye temperature,and the Debye frequency of(B3) boron phosphide under pressure are also presented and compared with available experimental and theoretical data of the literature.展开更多
To increase the efficiency and reliability of the thermodynamics analysis of the hydraulic system, the method based on pseudo-bond graph is introduced. According to the working mechanism of hydraulic components, they ...To increase the efficiency and reliability of the thermodynamics analysis of the hydraulic system, the method based on pseudo-bond graph is introduced. According to the working mechanism of hydraulic components, they can be separated into two categories: capacitive components and resistive components. Then, the thermal-hydraulic pseudo-bond graphs of capacitive C element and resistance R element were developed, based on the conservation of mass and energy. Subsequently, the connection rule for the pseudo-bond graph elements and the method to construct the complete thermal-hydraulic system model were proposed. On the basis of heat transfer analysis of a typical hydraulic circuit containing a piston pump, the lumped parameter mathematical model of the system was given. The good agreement between the simulation results and experimental data demonstrates the validity of the modeling method.展开更多
基金Project(51204020)supported by the National Natural Science Foundation of ChinaProject(BA2017044)supported by the Jiangsu Provincial Department of Science and Technology,China。
文摘The microstructure and thermophysical properties of Mg-2 Zn-x Cu alloys(x=0.5, 1.0 and 1.5, at.%) were investigated through microstructural and thermophysical characterization, heat treatment, and first-principles calculations. It was found that the addition of Cu had influence on the microstructure and thermophysical properties of the alloy. As the Cu content increased, the content of the MgCuZn phase increased in the as-cast alloys along with the electrical and thermal conductivities. After solution treatment, the eutectic structure partially decomposed and Zn atoms dissolved into the matrix, leading to the decrease in both the electrical and thermal conductivities of the alloy. During the early stages of the aging treatment, solute atoms precipitated from the matrix, thus increasing the electrical conductivity of the alloy. After aging for 24 h, the thermal conductivity of Mg-2 Zn-1.5 Cu alloy reached the maximum of 147.1 W/(m·K). The thermostable MgCuZn phases were responsible for increasing the electrical and thermal conductivities. Smaller amounts of Zn atoms dissolved in the matrix resulted in smaller lattice distortion and higher conductivities. The first-principles calculations findings also proved that the MgCuZn phases had very high conductance.
文摘Three kinds of triazine based organic molecules designed for thermally activated delayed fluorescence （TADF） emitters are investigated by first-principles calculations. An optimal Hartree-Fork （HF） method is adopted for the calculation of energy gap between the first singlet state （S1） and the first triplet state （T1）. The natural transition orbital, the electron- hole （e-h） distribution and the e-h overlap diagram indicate that the S1 states for the three systems include both charge-transfer and some localized excitation component. Further quantitative analysis of the excitation property is performed by introducing the index Ar and the integral of e-h overlap S. It is found that symmetric geometry is a necessary condition for TADF emitters, which can provide more delocalized transition orbitals and consequently a small S1-T1 energy gap. Artful inserting aromatic groups between donors and acceptors can significantly enhance the oscillator strength. Finally, the energy state structures calculated with the optimal HF method is presented, which can provide basis for the study of the dynamics of excited states.
基金Project(2015HB019)supported by the Reserve Talents Project of Yunnan Province,ChinaProject(2015Z038)supported by the Scientific Research Fund of Department of Education of Yunnan Province,China
文摘To better understand the relative stability and bonding characteristics of the L12, D022 and D023 structures for HfAl3, the formation enthalpies, electronic structures and thermodynamics properties were investigated by first-principles calculations. The agreement of calculated equilibrium lattice parameters and formation enthalpies with experimental results indicates the reliability of this work. The order of structural stability is D023〉D022〉L12. The results of densities of states, atomic Mulliken charge and bond population support the best structural stability for D023 structure. Variations of thermodynamic properties with temperature were predicted via phonon frequencies calculation. The enthalpy, entropy, free energy of D023 structure change more quickly than those of the other two structures. The Debye temperatures of L12, D022 and D023 structures are 399, 407 and 416 K, respectively. The volume thermal expansions for HfAl3 increase exponentially at the low temperature, whereas the thermal expansion coefficients increase linearly at the high temperature.
文摘Some compounds of group III-V semiconductor materials exhibit very good piezoelectric,mechanical,and thermal properties and their use in surface acoustic wave(SAW) devices operating specially at GHz frequencies.These materials have been appreciated for a long time due to their high acoustic velocities,which are important parameters for active microelectromechanical systems(MEMS) devices.For this object,first-principles calculations of the anisotropy and the hydrostatic pressure effect on the mechanical,piezoelectric and some thermal properties of the(B3) boron phosphide are presented,using the density functional perturbation theory(DFPT).The independent elastic and compliance constants,the Reuss modulus,Voigt modulus,and the shear modulus,the Kleinman parameter,the Cauchy and Born coefficients,the elastic modulus,and the Poisson ratio for directions within the important crystallographic planes of this compound under pressure are obtained.The direct and converse piezoelectric coefficients,the longitudinal,transverse,and average sound velocity,the Debye temperature,and the Debye frequency of(B3) boron phosphide under pressure are also presented and compared with available experimental and theoretical data of the literature.
基金Project(51175518)supported by the National Natural Science Foundation of China
文摘To increase the efficiency and reliability of the thermodynamics analysis of the hydraulic system, the method based on pseudo-bond graph is introduced. According to the working mechanism of hydraulic components, they can be separated into two categories: capacitive components and resistive components. Then, the thermal-hydraulic pseudo-bond graphs of capacitive C element and resistance R element were developed, based on the conservation of mass and energy. Subsequently, the connection rule for the pseudo-bond graph elements and the method to construct the complete thermal-hydraulic system model were proposed. On the basis of heat transfer analysis of a typical hydraulic circuit containing a piston pump, the lumped parameter mathematical model of the system was given. The good agreement between the simulation results and experimental data demonstrates the validity of the modeling method.
