Statistical expression of vapour pressure equations of metals is derived from the Debye model.The statistical distribution of T_(-p) ensemble is presented in an in-elab- orate mode and the partition function is define...Statistical expression of vapour pressure equations of metals is derived from the Debye model.The statistical distribution of T_(-p) ensemble is presented in an in-elab- orate mode and the partition function is defined.The vapour pressure of eleven metals have been calculated with the Debye equation and compared with those given by the E- instein equation and empirical equation.Comparison of results of calculation from dif- ferent methods show their evident accordance within the same orders of magnitude.展开更多
The influence of pressure and temperature on the thermodynamic properties of MgCu intermetallic compound was investigated by quasi-harmonic Debye model approximation.The equation of state(EoS)parameters has performed ...The influence of pressure and temperature on the thermodynamic properties of MgCu intermetallic compound was investigated by quasi-harmonic Debye model approximation.The equation of state(EoS)parameters has performed using plane-wave pseudopotential(PW-PP)approach in the framework of the density functional theory(DFT)and the generalized gradient approximation(GGA)for the exchange-correlation functional.Our results agree well with other data of the literature.The finite temperature thermophysical properties under pressure up to 16 GPa and high temperature up to 800 K,respectively were determined.Our results of the thermophysical properties are also agree very well with other data of the literature,where for example at ambient temperature,the deviation between our obtained value(11.05 Cal mol^(−1)K^(−1))of C V,and the theoretical value(11.21 Cal mol^(−1)K^(−1))reported in the literature is only around 1.44%.The finite temperature thermophysical properties were found varied monotonically with either temperature or pressure.Compared with other materials previously studied,similar behaviors were observed.展开更多
Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties of Ta, including phonon density of states （DOS）, equation of state, linear thermal expansion coefficient, entropy, e...Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties of Ta, including phonon density of states （DOS）, equation of state, linear thermal expansion coefficient, entropy, enthalpy, heat capacity, elastic constants, bulk modulus, shear modulus, Young＇s modulus, microhardness, and sound velocity, are studied using the first-principles projector-augmented wave method. The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon DOS and the Debye model. The thermal electronic contribution to Helmholtz free energy is estimated from the integration over the electronic DOS. By comparing the experimental results with the calculation results from the first-principles and the Debye model, it is found that the thermodynamic properties of Ta are depicted well by the first-principles. The elastic properties of Ta from the first-principles are consistent with the available experimental data.展开更多
In the present paper, we report on the results of various thermodynamic properties of 3C-SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density function...In the present paper, we report on the results of various thermodynamic properties of 3C-SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as im- plemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermody- namic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results.展开更多
The size of pores and throats is at the nano- meter scale in tight oil and shale gas zones, and the resistivity of these reservoirs is very high, so the reservoirs show more dielectric properties than conductivity pro...The size of pores and throats is at the nano- meter scale in tight oil and shale gas zones, and the resistivity of these reservoirs is very high, so the reservoirs show more dielectric properties than conductivity proper- ties. The conductive and dielectric characteristics of a parallel plate capacitor full of fresh water, NaCl solutions, and solid dielectrics, for example, sands are investigated in this paper, and the capacitance data of the non-gas capacitor are measured at different salinities and frequencies by a spectrum analyzer. The experimental results illustrate that the capacitance of this kind of capacitor is directly pro- portional to the salinity of the solutions and inversely proportional to the measuring frequency, the same as a vacuum parallel plate capacitor. The remarkable phenom- enon, however, is that the capacitance is inversely pro- portional to the square of the distance between two plates. The specific characteristic of this capacitor is different from the conventional parallel plate capacitor. In order to explain this phenomenon, the paper proposed a new concept, named ＂single micro ion capacitor＂, and established a novel model to describe the characteristics of this particular capacitor. Based on this new model, the theoretical capacitance value of the single micro ion capacitor is calculated, and its polarization and relaxation mechanisms are analyzed.展开更多
The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory （DFT）. The generalized gradient approximation （GG...The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory （DFT）. The generalized gradient approximation （GGA） with the Perdew-Burke Ernzerhof （PBE） method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a0, bulk modulus B0, and the pressure derivative of bulk modulus B~ of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data. The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained. Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail. It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model, in which the phononic effect is considered, the relations of （V - Vo）/Vo to the temperature and the pressure, and the relations of the heat capacity Cv and the thermal expansion coefficient α to temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K. At low temperature, Cv is proportional to T3 and tends to the Dulong Petit limit at higher temperature. We predict that the thermal expansion coefficient α of NbN is about 4.20 × 10-6/K at 300 K and 0 GPa.展开更多
To obtain some prior knowledge of breast cancer detection by microwave imaging, we have measured and analyzed the complex permittivity of tissues extracted from over 140 breast cancer surgeries. The relative permittiv...To obtain some prior knowledge of breast cancer detection by microwave imaging, we have measured and analyzed the complex permittivity of tissues extracted from over 140 breast cancer surgeries. The relative permittivity and conductivity of tumor at 1.6 GHz were 17.5% and 16.2% higher than those of mammary gland tissue, respectively. In invasive ductal carcinoma of scirrhous type, 8 out of 64 had higher relative permittivity and conductivity of mammary gland than those of tumor. However, when evaluated by the Debye parameter considering the frequency dependence of the tissue, it is rare that </span><i><span style="font-family:Verdana;">ε</span></i><sub><span style="font-family:Verdana;">∞</span></sub><span style="font-family:Verdana;"> and Δ</span><i><span style="font-family:Verdana;">ε</span></i><span style="font-family:Verdana;"> of cancer are simultaneously lower than those of mammary gland. The relative permittivity and conductivity of fibroadenoma are almost the same as those of mammary glands. The relative permittivity and conductivity of each tissue showed strong linearity. Microwave imaging requires accurate reconstruction of </span><i><span style="font-family:Verdana;">ε</span></i><sub><span style="font-family:Verdana;">∞</span></sub><span style="font-family:Verdana;"> and Δ</span><i><span style="font-family:Verdana;">ε</span></i><span style="font-family:Verdana;"> to distinguish cancer from normal tissue.展开更多
The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density ...The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti—Ti bond up to the Fermi level. The Ti—B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.展开更多
The transition phase and elastic properties of SrS from NaCl structure （B1） to CsCl structure （B2） are investigated by ab initio plane-wave pseudopotential density functional theory method and by the quasi-harmoni...The transition phase and elastic properties of SrS from NaCl structure （B1） to CsCl structure （B2） are investigated by ab initio plane-wave pseudopotential density functional theory method and by the quasi-harmonic Debye model. The transition pressure varies non-linearly with temperature, and the pressure of the mechanical instability increases linearly with increasing temperature. It is shown that the B1 structure SrS is a most elastically anisotropic minerat any pressure. The Debye temperature, the heat capacity, thermal expansion and Gruneisen parameter over a wide range of pressures and temperatures are also obtained.展开更多
The thermoelastic properties of CaO over a wide range of pressure and temperature are studied using density functional theory in the generalized gradient approximation. The transition pressure taken from the enthalpy ...The thermoelastic properties of CaO over a wide range of pressure and temperature are studied using density functional theory in the generalized gradient approximation. The transition pressure taken from the enthalpy calculations is 66.7 GPa for CaO, which accords with the experimental result very well. The athermal elastic moduli of the two phases of CaO are calculated as a function of pressure up to 200 GPa. The calculated results are in excellent agreement with existing experimental data at ambient pressure and compared favourably with other pscudopotential predictions over the pressure regime studied. It is also found that the degree of the anisotropy rapidly decreases with pressure increasing in the B1 phase, whereas it strongly increases as the pressure increases in the B2 phase. The thermodynamic properties of the B1 phase of CaO are predicted using the quasi-harmonic Debye model; the heat capacity and entropy arc consistent with other previous results at zero pressure.展开更多
Using ab initio plane-wave pseudo-potential density functional theory method, the elastic constants and band structures of stishovite were calculated. The calculated elastic constants under ambient conditions agree we...Using ab initio plane-wave pseudo-potential density functional theory method, the elastic constants and band structures of stishovite were calculated. The calculated elastic constants under ambient conditions agree well with previous experimental and theoretical data. C13, C33, C44, and C66 increase nearly linearly with pressure while C11 and C12 show irregularly changes with pressure over 20 GPa. The shear modulus （Cll-C12）/2 was observed to decrease drastically between 40 GPa and 50 GPa, indicating acoustic mode softening in consistency with the phase transition to CaC12-type structure around 50 GPa. The calculated band structures show no obvious difference at 0 and 80 GPa, being consistent with the high incompressibility of stishovite. With a quasi-harmonic Debye model, thermodynamic properties of stishovite were also calculated and the results are in good agreement with available experimental data.展开更多
Structural, anisotropic, and thermodynamic properties of Imm2-BCN were studied based on density function theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation（GGA）. T...Structural, anisotropic, and thermodynamic properties of Imm2-BCN were studied based on density function theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation（GGA）. The elastic constants were confirmed that the predicted Imm2-BCN is mechanically stable. The anisotropy of elastic properties were also studied systematically. The anisotropy studies of Young＇s modulus, shear modulus, linear compressibility, and Poisson＇s ratio show that the Imm2-BCN exhibits a large anisotropy. Through the quasi-harmonic Debye model, the relations between the equilibrium volume V, thermal expansion α, the heat capacity C_V and CP, the Grüneisen parameter γ, and the Debye temperature Θ_D with pressure P and temperature T were also studied systematically.展开更多
The present work concerns the study of the dielectric relaxation of dielectric oil based on Lagenaria siceraria (calabash) seeds. Dielectric spectroscopy was used to measure the loss angle, the dielectric constant and...The present work concerns the study of the dielectric relaxation of dielectric oil based on Lagenaria siceraria (calabash) seeds. Dielectric spectroscopy was used to measure the loss angle, the dielectric constant and the electrical modulus. Three relaxation processes in calabash oil were identified. It was also found that the relative permittivity decreases with increasing temperature and frequency. A study of the imaginary part of the electrical modulus was done and revealed a relaxation process at low frequencies. At higher frequencies, the dielectric relaxation is thermally activated. The increase in temperature leads to a decrease in the relaxation rate. The result obtained indicates that relaxation type is not of the Debye type in the high-frequency region. The Cole-Cole model of the imaginary part of the permittivity as a function of its real part in calabash oil for different temperatures was drawn and analyzed. It shows the existence of a negative temperature coefficient of resistance in the fluid and helps identifying a relaxation process in the conductivity of the sample studied. It highlights the presence of Debye relaxation which characterizes the presence of an abnormal dispersion of the dielectric constant over a frequency range. Calabash seed oil exhibits better dielectric constant (relative permittivity) compared to other oils.展开更多
In dielectric physics,electromagnetic(EM)properties of dielectrics arise from several important polarization mechanisms that can be described by Debye,Drude or Lorentz models.Metamaterials,as well as their 2D counterp...In dielectric physics,electromagnetic(EM)properties of dielectrics arise from several important polarization mechanisms that can be described by Debye,Drude or Lorentz models.Metamaterials,as well as their 2D counterparts-metasurfaces,can exhibit bizarre EM parameters such as negative permittivity,whereas polarization mechanisms leading to such have long been discussed in dielectric physics.Drude and Lorentz's models are usually used in metamaterial design,whereas the Debye model is almost absent,though it is so important in dielectric physics.This leaves an unreconciled gap between the dielectric physics and metamaterials.In this paper,we explore Debye relaxations in metasurfaces for the sake of wideband dispersion engineering.By analyzing two fundamental resonance modes of a typical meta-atom,we first show that the reflection phase experiences 1^(st)-order Debye relaxation under the two resonances,although they are typically Lorentzian.More importantly,the two resonances can be tailored to form a 2nd-order Debye relaxation process so as to achieve smooth phase variations in between them,which lays a solid foundation for wideband dispersion engineering.As proof of concept,we propose a quad-ellipticalarc(QEA)structure as the meta-atom,whose dispersion can be customized by tailoring the 2nd-order Debye relaxation.With this meta-atom,we demonstrated two metasurface prototypes that can achieve chromatic and achromatic focusing,respectively,in the entire X band(8.0–12.0 GHz),showcasing the powerful capacity of wideband dispersion engineering.This work digs out relaxation processes in metamaterials and opens up new territories for metamaterial research,which may find wide applications in wideband devices and systems.展开更多
This study proposes a method based on material dispersion models to computationally simulate terahertz(THz)time-domain spectroscopy signals.The proposed method can accurately extract the refractive indices and extinct...This study proposes a method based on material dispersion models to computationally simulate terahertz(THz)time-domain spectroscopy signals.The proposed method can accurately extract the refractive indices and extinction coefficients of optically thin samples and high-absorption materials in the THz band.This method was successfully used to extract the optical constants of a 470-μm-thick monocrystalline silicon sample and eliminate all errors associated with the Fabry-Perot oscillation.When used to extract the optical constants of a 16.29-mm-thick polycarbonate sample,our method succeeded in minimizing errors caused by the low signal-to-noise ratio in the extracted optical constants.展开更多
We investigated the structure and thermodynmnic properties of the hexagonal Ce2O3 by using LDA＋U scheme in the fi＇ame of density functional theory （DFT）, together with the quasi-harmonic Debye model. The obtained ...We investigated the structure and thermodynmnic properties of the hexagonal Ce2O3 by using LDA＋U scheme in the fi＇ame of density functional theory （DFT）, together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce2Oa. When U = 6 eV the calculated volume （538 Bohra） at 300 K agrees well with the experimental value （536 Bohr3）. The calculated entropy curve becomes more and more close to the experimental curve, with the increasing U value.展开更多
Complex permittivity in terms of dielectric constant(ε')and dielectric loss(ε")of medicinal compound paracetamol in dimethyl sulfoxide(DMSO)solvent was determined with different weight fractions at microwav...Complex permittivity in terms of dielectric constant(ε')and dielectric loss(ε")of medicinal compound paracetamol in dimethyl sulfoxide(DMSO)solvent was determined with different weight fractions at microwave frequency 9.85 GHz at constant temperature 27℃.The information on dielectric properties is related to the properties of the substance for preparation of granules while making dosage forms like tablets and capsules.Refractive index(nD),dielectricconstant(ε')and dielectric loss(ε")were used for the measurement of relaxation time(τ).The viscosity(η)and density of paracetamol in DMSO were determined using a conventional Ostwald’s viscometer and specific gravity bottle respectively.The aim of the present work was to study the dielectric properties of the drugs and attempted to determine their correlations with density and viscosity to understand the behavior of the dielectric properties under different conditions like a concentration in solution.It was observed that there was a strong correlation of dielectric properties like dielectric constant,dielectric loss and dielectric relaxation time with viscosity and density.The absolute values of correlation coefficient(R)were in the range of 0.946 to 0.987 for paracetamol-DMSO system,indicating a strong correlation.展开更多
文摘Statistical expression of vapour pressure equations of metals is derived from the Debye model.The statistical distribution of T_(-p) ensemble is presented in an in-elab- orate mode and the partition function is defined.The vapour pressure of eleven metals have been calculated with the Debye equation and compared with those given by the E- instein equation and empirical equation.Comparison of results of calculation from dif- ferent methods show their evident accordance within the same orders of magnitude.
文摘The influence of pressure and temperature on the thermodynamic properties of MgCu intermetallic compound was investigated by quasi-harmonic Debye model approximation.The equation of state(EoS)parameters has performed using plane-wave pseudopotential(PW-PP)approach in the framework of the density functional theory(DFT)and the generalized gradient approximation(GGA)for the exchange-correlation functional.Our results agree well with other data of the literature.The finite temperature thermophysical properties under pressure up to 16 GPa and high temperature up to 800 K,respectively were determined.Our results of the thermophysical properties are also agree very well with other data of the literature,where for example at ambient temperature,the deviation between our obtained value(11.05 Cal mol^(−1)K^(−1))of C V,and the theoretical value(11.21 Cal mol^(−1)K^(−1))reported in the literature is only around 1.44%.The finite temperature thermophysical properties were found varied monotonically with either temperature or pressure.Compared with other materials previously studied,similar behaviors were observed.
基金Project supported by the Foundation of Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics and the Science and Research Foundation of Sichuan Educational Committee,China(Grant No.09ZC048)
文摘Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties of Ta, including phonon density of states （DOS）, equation of state, linear thermal expansion coefficient, entropy, enthalpy, heat capacity, elastic constants, bulk modulus, shear modulus, Young＇s modulus, microhardness, and sound velocity, are studied using the first-principles projector-augmented wave method. The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon DOS and the Debye model. The thermal electronic contribution to Helmholtz free energy is estimated from the integration over the electronic DOS. By comparing the experimental results with the calculation results from the first-principles and the Debye model, it is found that the thermodynamic properties of Ta are depicted well by the first-principles. The elastic properties of Ta from the first-principles are consistent with the available experimental data.
文摘In the present paper, we report on the results of various thermodynamic properties of 3C-SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as im- plemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermody- namic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results.
基金Basic Science Program of Advanced Well Logging Technology of CNPC (2014A-2319)the Science and Technology Program (G12-3) of State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation of SWPU (Southwest Petroleum University)
文摘The size of pores and throats is at the nano- meter scale in tight oil and shale gas zones, and the resistivity of these reservoirs is very high, so the reservoirs show more dielectric properties than conductivity proper- ties. The conductive and dielectric characteristics of a parallel plate capacitor full of fresh water, NaCl solutions, and solid dielectrics, for example, sands are investigated in this paper, and the capacitance data of the non-gas capacitor are measured at different salinities and frequencies by a spectrum analyzer. The experimental results illustrate that the capacitance of this kind of capacitor is directly pro- portional to the salinity of the solutions and inversely proportional to the measuring frequency, the same as a vacuum parallel plate capacitor. The remarkable phenom- enon, however, is that the capacitance is inversely pro- portional to the square of the distance between two plates. The specific characteristic of this capacitor is different from the conventional parallel plate capacitor. In order to explain this phenomenon, the paper proposed a new concept, named ＂single micro ion capacitor＂, and established a novel model to describe the characteristics of this particular capacitor. Based on this new model, the theoretical capacitance value of the single micro ion capacitor is calculated, and its polarization and relaxation mechanisms are analyzed.
基金Project supported by the National Natural Science Foundation of China(Grant No.11176020)
文摘The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory （DFT）. The generalized gradient approximation （GGA） with the Perdew-Burke Ernzerhof （PBE） method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a0, bulk modulus B0, and the pressure derivative of bulk modulus B~ of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data. The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained. Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail. It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model, in which the phononic effect is considered, the relations of （V - Vo）/Vo to the temperature and the pressure, and the relations of the heat capacity Cv and the thermal expansion coefficient α to temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K. At low temperature, Cv is proportional to T3 and tends to the Dulong Petit limit at higher temperature. We predict that the thermal expansion coefficient α of NbN is about 4.20 × 10-6/K at 300 K and 0 GPa.
文摘To obtain some prior knowledge of breast cancer detection by microwave imaging, we have measured and analyzed the complex permittivity of tissues extracted from over 140 breast cancer surgeries. The relative permittivity and conductivity of tumor at 1.6 GHz were 17.5% and 16.2% higher than those of mammary gland tissue, respectively. In invasive ductal carcinoma of scirrhous type, 8 out of 64 had higher relative permittivity and conductivity of mammary gland than those of tumor. However, when evaluated by the Debye parameter considering the frequency dependence of the tissue, it is rare that </span><i><span style="font-family:Verdana;">ε</span></i><sub><span style="font-family:Verdana;">∞</span></sub><span style="font-family:Verdana;"> and Δ</span><i><span style="font-family:Verdana;">ε</span></i><span style="font-family:Verdana;"> of cancer are simultaneously lower than those of mammary gland. The relative permittivity and conductivity of fibroadenoma are almost the same as those of mammary glands. The relative permittivity and conductivity of each tissue showed strong linearity. Microwave imaging requires accurate reconstruction of </span><i><span style="font-family:Verdana;">ε</span></i><sub><span style="font-family:Verdana;">∞</span></sub><span style="font-family:Verdana;"> and Δ</span><i><span style="font-family:Verdana;">ε</span></i><span style="font-family:Verdana;"> to distinguish cancer from normal tissue.
基金Project(07JJ3102)supported by the Natural Science Foundation of Hunan Province,ChinaProject(k0902132-11)supported by the Changsha Municipal Science and Technology,China
文摘The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti—Ti bond up to the Fermi level. The Ti—B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.
基金National Natural Science Foundation of China under Grant No.10576020
文摘The transition phase and elastic properties of SrS from NaCl structure （B1） to CsCl structure （B2） are investigated by ab initio plane-wave pseudopotential density functional theory method and by the quasi-harmonic Debye model. The transition pressure varies non-linearly with temperature, and the pressure of the mechanical instability increases linearly with increasing temperature. It is shown that the B1 structure SrS is a most elastically anisotropic minerat any pressure. The Debye temperature, the heat capacity, thermal expansion and Gruneisen parameter over a wide range of pressures and temperatures are also obtained.
基金Project supported by the National Natural Science Foundation of China （Grant Nos 10574096 and 10674120）, the Specialized Research Fund for the Doctoral Program of Higher Education of China （Grant No 20050610010）, the Natural Science Foundation of Gansu Province, China （Grant No 3ZS051-A25-027） and the Scientific Research Foundation of Education Bureau of Gansu Province, China （Grant No 0410-01）.
文摘The thermoelastic properties of CaO over a wide range of pressure and temperature are studied using density functional theory in the generalized gradient approximation. The transition pressure taken from the enthalpy calculations is 66.7 GPa for CaO, which accords with the experimental result very well. The athermal elastic moduli of the two phases of CaO are calculated as a function of pressure up to 200 GPa. The calculated results are in excellent agreement with existing experimental data at ambient pressure and compared favourably with other pscudopotential predictions over the pressure regime studied. It is also found that the degree of the anisotropy rapidly decreases with pressure increasing in the B1 phase, whereas it strongly increases as the pressure increases in the B2 phase. The thermodynamic properties of the B1 phase of CaO are predicted using the quasi-harmonic Debye model; the heat capacity and entropy arc consistent with other previous results at zero pressure.
基金Project supported by the Science and Technology Foundation of the China Academy of Engineering Physics (Grant No. 2008B0101001)
文摘Using ab initio plane-wave pseudo-potential density functional theory method, the elastic constants and band structures of stishovite were calculated. The calculated elastic constants under ambient conditions agree well with previous experimental and theoretical data. C13, C33, C44, and C66 increase nearly linearly with pressure while C11 and C12 show irregularly changes with pressure over 20 GPa. The shear modulus （Cll-C12）/2 was observed to decrease drastically between 40 GPa and 50 GPa, indicating acoustic mode softening in consistency with the phase transition to CaC12-type structure around 50 GPa. The calculated band structures show no obvious difference at 0 and 80 GPa, being consistent with the high incompressibility of stishovite. With a quasi-harmonic Debye model, thermodynamic properties of stishovite were also calculated and the results are in good agreement with available experimental data.
基金Funded by the Fund for Talents of Yunnan Province,China(No.KKSY201403006)the National Natural Science Foundation of China(No.61564005)
文摘Structural, anisotropic, and thermodynamic properties of Imm2-BCN were studied based on density function theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation（GGA）. The elastic constants were confirmed that the predicted Imm2-BCN is mechanically stable. The anisotropy of elastic properties were also studied systematically. The anisotropy studies of Young＇s modulus, shear modulus, linear compressibility, and Poisson＇s ratio show that the Imm2-BCN exhibits a large anisotropy. Through the quasi-harmonic Debye model, the relations between the equilibrium volume V, thermal expansion α, the heat capacity C_V and CP, the Grüneisen parameter γ, and the Debye temperature Θ_D with pressure P and temperature T were also studied systematically.
文摘The present work concerns the study of the dielectric relaxation of dielectric oil based on Lagenaria siceraria (calabash) seeds. Dielectric spectroscopy was used to measure the loss angle, the dielectric constant and the electrical modulus. Three relaxation processes in calabash oil were identified. It was also found that the relative permittivity decreases with increasing temperature and frequency. A study of the imaginary part of the electrical modulus was done and revealed a relaxation process at low frequencies. At higher frequencies, the dielectric relaxation is thermally activated. The increase in temperature leads to a decrease in the relaxation rate. The result obtained indicates that relaxation type is not of the Debye type in the high-frequency region. The Cole-Cole model of the imaginary part of the permittivity as a function of its real part in calabash oil for different temperatures was drawn and analyzed. It shows the existence of a negative temperature coefficient of resistance in the fluid and helps identifying a relaxation process in the conductivity of the sample studied. It highlights the presence of Debye relaxation which characterizes the presence of an abnormal dispersion of the dielectric constant over a frequency range. Calabash seed oil exhibits better dielectric constant (relative permittivity) compared to other oils.
基金supported by the National Natural Science Foundation of China(Nos.62401616,62101588,62301596)the National Key Research and Development Program of China(2022YFB3806200)the Young Innovation Team Project of Shaanxi province(2023-CX-TD-48).
文摘In dielectric physics,electromagnetic(EM)properties of dielectrics arise from several important polarization mechanisms that can be described by Debye,Drude or Lorentz models.Metamaterials,as well as their 2D counterparts-metasurfaces,can exhibit bizarre EM parameters such as negative permittivity,whereas polarization mechanisms leading to such have long been discussed in dielectric physics.Drude and Lorentz's models are usually used in metamaterial design,whereas the Debye model is almost absent,though it is so important in dielectric physics.This leaves an unreconciled gap between the dielectric physics and metamaterials.In this paper,we explore Debye relaxations in metasurfaces for the sake of wideband dispersion engineering.By analyzing two fundamental resonance modes of a typical meta-atom,we first show that the reflection phase experiences 1^(st)-order Debye relaxation under the two resonances,although they are typically Lorentzian.More importantly,the two resonances can be tailored to form a 2nd-order Debye relaxation process so as to achieve smooth phase variations in between them,which lays a solid foundation for wideband dispersion engineering.As proof of concept,we propose a quad-ellipticalarc(QEA)structure as the meta-atom,whose dispersion can be customized by tailoring the 2nd-order Debye relaxation.With this meta-atom,we demonstrated two metasurface prototypes that can achieve chromatic and achromatic focusing,respectively,in the entire X band(8.0–12.0 GHz),showcasing the powerful capacity of wideband dispersion engineering.This work digs out relaxation processes in metamaterials and opens up new territories for metamaterial research,which may find wide applications in wideband devices and systems.
基金This work was supported by the Science and Technology Research Project of the Jilin Provincial Department of Education(No.JJKH20210823KJ)。
文摘This study proposes a method based on material dispersion models to computationally simulate terahertz(THz)time-domain spectroscopy signals.The proposed method can accurately extract the refractive indices and extinction coefficients of optically thin samples and high-absorption materials in the THz band.This method was successfully used to extract the optical constants of a 470-μm-thick monocrystalline silicon sample and eliminate all errors associated with the Fabry-Perot oscillation.When used to extract the optical constants of a 16.29-mm-thick polycarbonate sample,our method succeeded in minimizing errors caused by the low signal-to-noise ratio in the extracted optical constants.
基金The authors would like to thank the support by the National Natural Science Foundation of China （Grant Nos. 11204192 and 61176096）. We also acknowledge the support for the eomputational resources by the State Key Laboratory of Poly mer Materials Engineering of China in Sichuan University. Some calculations are performed on the ScGrid of Supercomputing Center, Computer Network Information Center of Chinese Academyof Sciences.
文摘We investigated the structure and thermodynmnic properties of the hexagonal Ce2O3 by using LDA＋U scheme in the fi＇ame of density functional theory （DFT）, together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce2Oa. When U = 6 eV the calculated volume （538 Bohra） at 300 K agrees well with the experimental value （536 Bohr3）. The calculated entropy curve becomes more and more close to the experimental curve, with the increasing U value.
文摘Complex permittivity in terms of dielectric constant(ε')and dielectric loss(ε")of medicinal compound paracetamol in dimethyl sulfoxide(DMSO)solvent was determined with different weight fractions at microwave frequency 9.85 GHz at constant temperature 27℃.The information on dielectric properties is related to the properties of the substance for preparation of granules while making dosage forms like tablets and capsules.Refractive index(nD),dielectricconstant(ε')and dielectric loss(ε")were used for the measurement of relaxation time(τ).The viscosity(η)and density of paracetamol in DMSO were determined using a conventional Ostwald’s viscometer and specific gravity bottle respectively.The aim of the present work was to study the dielectric properties of the drugs and attempted to determine their correlations with density and viscosity to understand the behavior of the dielectric properties under different conditions like a concentration in solution.It was observed that there was a strong correlation of dielectric properties like dielectric constant,dielectric loss and dielectric relaxation time with viscosity and density.The absolute values of correlation coefficient(R)were in the range of 0.946 to 0.987 for paracetamol-DMSO system,indicating a strong correlation.
