On December 2, 2009, Unit 1 of Huaneng Yingkou Cogeneration Plant smoothly passed 168-hour triaoperation. 11 days later, Unit 2 also successfully passed the trial operation. The project
Four diets were formulated to study the influence of varying crude protein levels on the performance, egg quality, serum and haematological characteristics at the first phase of laying cycle of sixty Bovan Nera laying...Four diets were formulated to study the influence of varying crude protein levels on the performance, egg quality, serum and haematological characteristics at the first phase of laying cycle of sixty Bovan Nera laying birds that were randomly allotted to dietary treatments. The four experimental diets had five replicates each and three birds per repli-cate. Diet 1 contained 14% crude protein (CP), while diet 2 contained 15% CP, diets 3 and 4 contained 16% and 17% CP respectively. The experimental birds were fed for 10 weeks and the data collected were statistically analysed. Apparent variations recorded for all the performance characteristics such as Egg number, Hen-day production, Feed Conversion Ratio (FCR) and weight gain were significantly different (p < 0.05). The best FCR value were recorded by birds fed 17% CP (3.45), while the highest weight gain mean value were also recorded by birds fed 17% CP value. Findings indicated a direct relationship between dietary crude protein values and performance.展开更多
In this article, we use the spin coherent state transformation and the ground state variational method to theoretically calculate the ground function. In order to consider the influence of the atom-atom interaction on...In this article, we use the spin coherent state transformation and the ground state variational method to theoretically calculate the ground function. In order to consider the influence of the atom-atom interaction on the extended Dicke model's ground state properties, the mean photon number, the scaled atomic population and the average ground energy are displayed. Using the self-consistent field theory to solve the atom-atom interaction, we discover the system undergoes a first-order quantum phase transition from the normal phase to the superradiant phase, but a famous Dicke-type second-order quantum phase transition without the atom-atom interaction. Meanwhile, the atom-atom interaction makes the phase transition point shift to the lower atom-photon collective coupling strength.展开更多
The energetics, electronic structure and mechanical property of Co3(Al,W) precipitates with different ratio of Al to W in Co base alloys were investigated by the method of supercell and augmented plane waves plus loca...The energetics, electronic structure and mechanical property of Co3(Al,W) precipitates with different ratio of Al to W in Co base alloys were investigated by the method of supercell and augmented plane waves plus local orbitals within generalized gradient approximation. The calculated results show that the L12 Co3(Al,W) precipitate is the most stable when the ratio of Al to W is equal to 1. When the content of W is higher than 18.5 at%, the L12 and hexagonal structures co-exist in Co3(Al,W) precipitates at 1173 K. It is also shown that the L12 ordered Co3(Al,W) precipitates have an obvious strengthening effect in the disordered fcc cobalt matrix.展开更多
Huaneng Hulunbeier Energy Develop-ment Co.,Ltd.(Huaneng Hulunbeier),located in Manzhouli of Inner Mongolia,has recently commenced construction of the first phase of
Dissociations in the gas phase of small molecules have been intensively studied and dissociation energies of various gases are available in reference works. Configurations of compounds before and after the dissociatio...Dissociations in the gas phase of small molecules have been intensively studied and dissociation energies of various gases are available in reference works. Configurations of compounds before and after the dissociation are usually known</span><span style="font-family:Verdana;">, </span><span style="font-family:Verdana;">but local charges are not defined. Building on the even-odd rule, the topic of a series of previous articles by the same author, the objective of this paper is to show how it can be used to give electronic rules for dissociations in gases. To this end, a specific periodic table is created and used. The rules are applied to a selection of more than 30 common molecules, showing that the even-odd rule and its consequences are useful in explaining the phenomenon of dissociation in gases.展开更多
This paper presents new experimental evidence of the PeTa effect—infrared characteristic radiation under first order phase transitions, especially the crystallization of melts and the deposition and condensation of v...This paper presents new experimental evidence of the PeTa effect—infrared characteristic radiation under first order phase transitions, especially the crystallization of melts and the deposition and condensation of vapours/gases. The PeTa effect describes the transient radiation that a particle (i.e., atom, molecule or/and cluster) emits transient radiation during a transition from a meta-stable higher energetic level (in a super-cooled melt or a super-saturated vapour) to the stable condensed lower level (in a crystal or a liquid). The radiation removes latent heat with photons of characteristic frequencies that are generated under this transition. The abbreviation “PeTa effect” means Perel’man-Tatartchenko’s effect.展开更多
This paper presents new experimental results concerning the PeTa effect—infrared characteristic radiation under first order phase transitions, especially during deposition and condensation of vapours/gases and the cr...This paper presents new experimental results concerning the PeTa effect—infrared characteristic radiation under first order phase transitions, especially during deposition and condensation of vapours/gases and the crystallisation of melts. The abbreviation “PeTa effect” means Perel’man-Tatartchenko’s effect. The nature of the PeTa effect is transient radiation that a particle (i.e., atom, molecule or/and cluster) emits during a transition from a meta-stable higher energetic level (in a super-cooled melt or super-saturated vapour) to the stable condensed lower level (in a crystal or liquid). The radiation removes latent heat with photons of characteristic frequencies that are generated under this transition. This paper is the second in a set describing the appearance of PeTa radiation under air cooling with deposition and condensation of air components. The radiation was recorded using an IR Fourier Spectrometer with a highly sensitive MCT detector. Certain peculiarities of the recorded radiation as well as its applications in the physics of the atmospheres of Earth and Jupiter are analysed.展开更多
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 ...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.展开更多
The arrival times of first teleseismic phases are difficult to be measured precisely because of slowly and gradually changed onsets and weak amplitudes. The arrival times measured manually are usually behind the real ...The arrival times of first teleseismic phases are difficult to be measured precisely because of slowly and gradually changed onsets and weak amplitudes. The arrival times measured manually are usually behind the real ones. In this paper, using the ratio method of fixed scale wavelet transformations improved by us, the arrival times for the first arrival phases (such as P and PKIKP) at the teleseismic and far-teleseismic distances were measured. The results are reasonable and reliable based on the analysis and discussion of the reliabilities and errors.展开更多
First-principles have been calculated to investigate the phase stabilities of the intermetallic phase of MgAl2 compounds by electronic structures and the charge distribution maps. The first-prin- ciples employed the n...First-principles have been calculated to investigate the phase stabilities of the intermetallic phase of MgAl2 compounds by electronic structures and the charge distribution maps. The first-prin- ciples employed the norm-conserving pseudo potential density functional method. They were calcu- lated both with the Ceperley and Alder data as parameterized by Perdew and Zunger（CA-PZ） of local-density approximation （LDA） and with the Perdew Burke Eruzerh （PBE） form of gradient-corrected approximation （GGA）. A better method was found by comparing results from these two ultrasoft pseudo potentials. The present calculations indicate that LDA is better than GGA compared with references. This work also compared the lattice parameters, cohesive energy, formation enthalpy and electronic structure between theoretical results and experimental measurements （where available ）. The calculations indicate that the unit cell volume get smaller after optimized and cohesive energy and formation enthalpy of C14 structure is the highest. The calculated structures are stable and the stability is aligned as C36 〈 C15 〈 C14.展开更多
The equilibrium lattice constants, elastic constants and elastic moduli of wll- and post-spinel Si3Na have been investigated in the pressure ranges of 0-40 GPa and 160-240 GPa, respectively. These two phases are found...The equilibrium lattice constants, elastic constants and elastic moduli of wll- and post-spinel Si3Na have been investigated in the pressure ranges of 0-40 GPa and 160-240 GPa, respectively. These two phases are found to be dynamically stable. The post-spinel phase is one of the strongest materials yet investigated under extreme compressions. Some fundamental properties and phase transition characters are evaluated from the quasi-harmonic approximation. The transition pressures from the γ phase to the post-spinel phase are 152.5 GPa （at 300 K） and 181.8 GPa （at 1500 K）. The phase transition pressures of theβ→wll and γ→postspinel transitions increase with the rise of temperature; hence, at higher temperature it requires higher pressure to synthesize post-spinel Si3Na. The heat capacity, thermal expansion and bulk modulus of the new phases are computed as functions of pressure and temperature. The heat capacity of post-spinel Si3Na is large at high temperature and only weakly pressure dependent.展开更多
The structures and elasticities of phase B silicates with different water and iron（Fe） content are obtained by firstprinciples simulation to understand the effects of water and Fe on their properties under high pres...The structures and elasticities of phase B silicates with different water and iron（Fe） content are obtained by firstprinciples simulation to understand the effects of water and Fe on their properties under high pressure.The lattice constants a and b decrease with increasing water content.On the contrary,c increases with increasing water content.On the other hand,the b and c decrease with increasing Fe content while a increases with increasing Fe content.The decrease of M（metal）–O octahedral volume is greater than the decrease of SiO polyhedral volume over the same pressure range.The density,bulk modulus and shear modulus of phase B increase with increasing Fe content and decrease with increasing water content.The compressional wave velocity（Vp） and shear wave velocity（Vs） of phase B decrease with increasing water and Fe content.The comparisons of density and wave velocity between phase B silicate and the Earth typical structure provide the evidence for understanding the formation of the X-discontinuity zone of the mantle.展开更多
The effect of lanthanum(La) on nitrogen atom diffusion in ε-Fe3N phase produced during nitriding with and without rare earth addition were studied based on the density function theory of first principles and the quan...The effect of lanthanum(La) on nitrogen atom diffusion in ε-Fe3N phase produced during nitriding with and without rare earth addition were studied based on the density function theory of first principles and the quantum mechanics program CASTEP code of Material Studio software.Calculated results show that the presence of La in ε-Fe3N phase can lead to the shrinks of a and b axis and the elongation of c axis of ε-Fe3N crystal cell.The total energy and the stability of the crystal cell with La are lower and higher than that without La,respectively.Diffusion activation energy of nitrogen atom in ε-Fe3N phase with La is 1.01 eV smaller than that in ε-Fe3N phase without La.This is the main reason why rare earth elements diffusing into compound layer produced during nitriding can accelerate the nitriding process or shorten the nitriding duration.展开更多
The first-principles calculations based on density functional theory combined with cluster expansion techniques and Monte Carlo （MC） simulations were used to study the phase diagrams of both wurtzite （WZ） and zinc...The first-principles calculations based on density functional theory combined with cluster expansion techniques and Monte Carlo （MC） simulations were used to study the phase diagrams of both wurtzite （WZ） and zinc-blende （ZB） Cdl_xZnxS alloys. All formation energies are positive for WZ and ZB Cdl-xZnxS alloys, which means that the Cdl-xZnxS alloys are unstable and have a tendency to phase separation. For WZ and ZB Cdl_xZnxS alloys, the consolute temperatures are 655 K and 604 K, respectively, and they both have an asymmetric miscibility gap. We obtained the spatial distributions of Cd and Zn atoms in WZ and ZB Cd0.sZn0.sS alloys at different temperatures by MC simulations. We found that both WZ and ZB phases of Cdo.sZn0.sS alloy exhibit phase segregation of Cd and Zn atoms at low temperature, which is consistent with the phase diagrams.展开更多
Phase H（MgSiO4H2）, one of the dense hydrous magnesium silicates（DHMSs）, is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties ...Phase H（MgSiO4H2）, one of the dense hydrous magnesium silicates（DHMSs）, is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties of the two possible structures of phase H with Pm and P2/m symmetry under high pressures are evaluated by first-principles simulations. The cell parameters, elastic and Raman vibrational properties of the Pm symmetry become the same as the P2/m symmetry at～ 30 GPa. The symmetrization of hydrogen bonds of the Pm symmetry at ～ 30 GPa results in this structural transformation from Pm to P2/m. Seismic wave velocities of phase H are calculated in a range from 0 GPa to 100 GPa and the results testify the existence and stability of phase H in the lower mantle. The azimuthal anisotropies for phase H are A（P0）= 14.7%,A（S0）= 21.2%（P2/m symmetry） and A（P0）= 16.4%, A（S0）= 27.1%（Pm symmetry） at 0 GPa, and increase to A（P30）= 17.9%,A（S30）= 40.0%（P2/m symmetry） and A（P30）= 19.2%, A（S30）= 37.8%（Pm symmetry） at 30 GPa. The maximum V P direction for phase H is [101] and the minimum direction is [110]. The anisotropic results of seismic wave velocities imply that phase H might be a source of seismic anisotropy in the lower mantle. Furthermore, Raman vibrational modes are analyzed to figure out the effect of symmetrization of hydrogen bonds on Raman vibrational pattern and the dependence of Raman spectrum on pressure. Our results may lead to an in-depth understanding of the stability of phase H in the mantle.展开更多
文摘On December 2, 2009, Unit 1 of Huaneng Yingkou Cogeneration Plant smoothly passed 168-hour triaoperation. 11 days later, Unit 2 also successfully passed the trial operation. The project
文摘Four diets were formulated to study the influence of varying crude protein levels on the performance, egg quality, serum and haematological characteristics at the first phase of laying cycle of sixty Bovan Nera laying birds that were randomly allotted to dietary treatments. The four experimental diets had five replicates each and three birds per repli-cate. Diet 1 contained 14% crude protein (CP), while diet 2 contained 15% CP, diets 3 and 4 contained 16% and 17% CP respectively. The experimental birds were fed for 10 weeks and the data collected were statistically analysed. Apparent variations recorded for all the performance characteristics such as Egg number, Hen-day production, Feed Conversion Ratio (FCR) and weight gain were significantly different (p < 0.05). The best FCR value were recorded by birds fed 17% CP (3.45), while the highest weight gain mean value were also recorded by birds fed 17% CP value. Findings indicated a direct relationship between dietary crude protein values and performance.
基金Supported by the National Natural Science Foundation of China under Grant Nos.11275118,11404198,91430109,61505100,51502189the Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi Province(STIP)under Grant No.2014102+2 种基金the Launch of the Scientific Research of Shanxi University under Grant No.011151801004the National Fundamental Fund of Personnel Training under Grant No.J1103210The Natural Science Foundation of Shanxi Province under Grant No.2015011008
文摘In this article, we use the spin coherent state transformation and the ground state variational method to theoretically calculate the ground function. In order to consider the influence of the atom-atom interaction on the extended Dicke model's ground state properties, the mean photon number, the scaled atomic population and the average ground energy are displayed. Using the self-consistent field theory to solve the atom-atom interaction, we discover the system undergoes a first-order quantum phase transition from the normal phase to the superradiant phase, but a famous Dicke-type second-order quantum phase transition without the atom-atom interaction. Meanwhile, the atom-atom interaction makes the phase transition point shift to the lower atom-photon collective coupling strength.
基金Supported by the Natural National Science Foundation of China (50571063)
文摘The energetics, electronic structure and mechanical property of Co3(Al,W) precipitates with different ratio of Al to W in Co base alloys were investigated by the method of supercell and augmented plane waves plus local orbitals within generalized gradient approximation. The calculated results show that the L12 Co3(Al,W) precipitate is the most stable when the ratio of Al to W is equal to 1. When the content of W is higher than 18.5 at%, the L12 and hexagonal structures co-exist in Co3(Al,W) precipitates at 1173 K. It is also shown that the L12 ordered Co3(Al,W) precipitates have an obvious strengthening effect in the disordered fcc cobalt matrix.
文摘Huaneng Hulunbeier Energy Develop-ment Co.,Ltd.(Huaneng Hulunbeier),located in Manzhouli of Inner Mongolia,has recently commenced construction of the first phase of
文摘Dissociations in the gas phase of small molecules have been intensively studied and dissociation energies of various gases are available in reference works. Configurations of compounds before and after the dissociation are usually known</span><span style="font-family:Verdana;">, </span><span style="font-family:Verdana;">but local charges are not defined. Building on the even-odd rule, the topic of a series of previous articles by the same author, the objective of this paper is to show how it can be used to give electronic rules for dissociations in gases. To this end, a specific periodic table is created and used. The rules are applied to a selection of more than 30 common molecules, showing that the even-odd rule and its consequences are useful in explaining the phenomenon of dissociation in gases.
文摘This paper presents new experimental evidence of the PeTa effect—infrared characteristic radiation under first order phase transitions, especially the crystallization of melts and the deposition and condensation of vapours/gases. The PeTa effect describes the transient radiation that a particle (i.e., atom, molecule or/and cluster) emits transient radiation during a transition from a meta-stable higher energetic level (in a super-cooled melt or a super-saturated vapour) to the stable condensed lower level (in a crystal or a liquid). The radiation removes latent heat with photons of characteristic frequencies that are generated under this transition. The abbreviation “PeTa effect” means Perel’man-Tatartchenko’s effect.
文摘This paper presents new experimental results concerning the PeTa effect—infrared characteristic radiation under first order phase transitions, especially during deposition and condensation of vapours/gases and the crystallisation of melts. The abbreviation “PeTa effect” means Perel’man-Tatartchenko’s effect. The nature of the PeTa effect is transient radiation that a particle (i.e., atom, molecule or/and cluster) emits during a transition from a meta-stable higher energetic level (in a super-cooled melt or super-saturated vapour) to the stable condensed lower level (in a crystal or liquid). The radiation removes latent heat with photons of characteristic frequencies that are generated under this transition. This paper is the second in a set describing the appearance of PeTa radiation under air cooling with deposition and condensation of air components. The radiation was recorded using an IR Fourier Spectrometer with a highly sensitive MCT detector. Certain peculiarities of the recorded radiation as well as its applications in the physics of the atmospheres of Earth and Jupiter are analysed.
基金Project supported by the Foundation of Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics,Chinathe Science and Research Foundation of Educational Committee of Sichuan Province,China (Grant No. 09ZC048)
文摘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.
基金National Natural Science Foundation of China (40074007).
文摘The arrival times of first teleseismic phases are difficult to be measured precisely because of slowly and gradually changed onsets and weak amplitudes. The arrival times measured manually are usually behind the real ones. In this paper, using the ratio method of fixed scale wavelet transformations improved by us, the arrival times for the first arrival phases (such as P and PKIKP) at the teleseismic and far-teleseismic distances were measured. The results are reasonable and reliable based on the analysis and discussion of the reliabilities and errors.
基金Supported by the Natural Science Foundation of China(50874054)the Natural Science Joint Foundation of China(u0837601)the Natural Science Foundation of Yunnan Province of China(2009CD134)
文摘First-principles have been calculated to investigate the phase stabilities of the intermetallic phase of MgAl2 compounds by electronic structures and the charge distribution maps. The first-prin- ciples employed the norm-conserving pseudo potential density functional method. They were calcu- lated both with the Ceperley and Alder data as parameterized by Perdew and Zunger（CA-PZ） of local-density approximation （LDA） and with the Perdew Burke Eruzerh （PBE） form of gradient-corrected approximation （GGA）. A better method was found by comparing results from these two ultrasoft pseudo potentials. The present calculations indicate that LDA is better than GGA compared with references. This work also compared the lattice parameters, cohesive energy, formation enthalpy and electronic structure between theoretical results and experimental measurements （where available ）. The calculations indicate that the unit cell volume get smaller after optimized and cohesive energy and formation enthalpy of C14 structure is the highest. The calculated structures are stable and the stability is aligned as C36 〈 C15 〈 C14.
基金supported by the National Natural Science Foundation of China(Nos.11005088 and 11105115)the Project of Basic and Advanced Technology of Henan Province of China(No.112300410021)+1 种基金the Key Project of Henan Educational Committee(No.12A140010)the Young Teacher's Program of Xinyang Normal University(No.2011084)
文摘The equilibrium lattice constants, elastic constants and elastic moduli of wll- and post-spinel Si3Na have been investigated in the pressure ranges of 0-40 GPa and 160-240 GPa, respectively. These two phases are found to be dynamically stable. The post-spinel phase is one of the strongest materials yet investigated under extreme compressions. Some fundamental properties and phase transition characters are evaluated from the quasi-harmonic approximation. The transition pressures from the γ phase to the post-spinel phase are 152.5 GPa （at 300 K） and 181.8 GPa （at 1500 K）. The phase transition pressures of theβ→wll and γ→postspinel transitions increase with the rise of temperature; hence, at higher temperature it requires higher pressure to synthesize post-spinel Si3Na. The heat capacity, thermal expansion and bulk modulus of the new phases are computed as functions of pressure and temperature. The heat capacity of post-spinel Si3Na is large at high temperature and only weakly pressure dependent.
基金Project supported by the Science Fund from the Key Laboratory of Earthquake Prediction,Institute of Earthquake Science,China Earthquake Administration(Grant No.2016IES010104)the National Natural Science Foundation of China(Grant Nos.41174071,41273073,41373060,and 41573121)
文摘The structures and elasticities of phase B silicates with different water and iron（Fe） content are obtained by firstprinciples simulation to understand the effects of water and Fe on their properties under high pressure.The lattice constants a and b decrease with increasing water content.On the contrary,c increases with increasing water content.On the other hand,the b and c decrease with increasing Fe content while a increases with increasing Fe content.The decrease of M（metal）–O octahedral volume is greater than the decrease of SiO polyhedral volume over the same pressure range.The density,bulk modulus and shear modulus of phase B increase with increasing Fe content and decrease with increasing water content.The compressional wave velocity（Vp） and shear wave velocity（Vs） of phase B decrease with increasing water and Fe content.The comparisons of density and wave velocity between phase B silicate and the Earth typical structure provide the evidence for understanding the formation of the X-discontinuity zone of the mantle.
基金The work is financially supported by the National Natural Science Foundation of China(No 50471019)the PhD Program Foundation of Ministry of Education of China ( No 20060213017)National Defence Key Laboratory Foundation ( No 9140C500404070C5007)
文摘The effect of lanthanum(La) on nitrogen atom diffusion in ε-Fe3N phase produced during nitriding with and without rare earth addition were studied based on the density function theory of first principles and the quantum mechanics program CASTEP code of Material Studio software.Calculated results show that the presence of La in ε-Fe3N phase can lead to the shrinks of a and b axis and the elongation of c axis of ε-Fe3N crystal cell.The total energy and the stability of the crystal cell with La are lower and higher than that without La,respectively.Diffusion activation energy of nitrogen atom in ε-Fe3N phase with La is 1.01 eV smaller than that in ε-Fe3N phase without La.This is the main reason why rare earth elements diffusing into compound layer produced during nitriding can accelerate the nitriding process or shorten the nitriding duration.
基金supported by the National Natural Science Foundation of China(Grant Nos.11164014 and 11364025)Gansu Science and Technology Pillar Program,China(Grant No.1204GKCA057)
文摘The first-principles calculations based on density functional theory combined with cluster expansion techniques and Monte Carlo （MC） simulations were used to study the phase diagrams of both wurtzite （WZ） and zinc-blende （ZB） Cdl_xZnxS alloys. All formation energies are positive for WZ and ZB Cdl-xZnxS alloys, which means that the Cdl-xZnxS alloys are unstable and have a tendency to phase separation. For WZ and ZB Cdl_xZnxS alloys, the consolute temperatures are 655 K and 604 K, respectively, and they both have an asymmetric miscibility gap. We obtained the spatial distributions of Cd and Zn atoms in WZ and ZB Cd0.sZn0.sS alloys at different temperatures by MC simulations. We found that both WZ and ZB phases of Cdo.sZn0.sS alloy exhibit phase segregation of Cd and Zn atoms at low temperature, which is consistent with the phase diagrams.
基金supported by the Key Laboratory of Earthquake Prediction,Institute of Earthquake Science,China Earthquake Administration(CEA)(Grant Nos.2016IES010104 and 2012ES0408)the National Natural Science Foundation of China(Grant Nos.41174071,41273073,41373060,and 41573121)
文摘Phase H（MgSiO4H2）, one of the dense hydrous magnesium silicates（DHMSs）, is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties of the two possible structures of phase H with Pm and P2/m symmetry under high pressures are evaluated by first-principles simulations. The cell parameters, elastic and Raman vibrational properties of the Pm symmetry become the same as the P2/m symmetry at～ 30 GPa. The symmetrization of hydrogen bonds of the Pm symmetry at ～ 30 GPa results in this structural transformation from Pm to P2/m. Seismic wave velocities of phase H are calculated in a range from 0 GPa to 100 GPa and the results testify the existence and stability of phase H in the lower mantle. The azimuthal anisotropies for phase H are A（P0）= 14.7%,A（S0）= 21.2%（P2/m symmetry） and A（P0）= 16.4%, A（S0）= 27.1%（Pm symmetry） at 0 GPa, and increase to A（P30）= 17.9%,A（S30）= 40.0%（P2/m symmetry） and A（P30）= 19.2%, A（S30）= 37.8%（Pm symmetry） at 30 GPa. The maximum V P direction for phase H is [101] and the minimum direction is [110]. The anisotropic results of seismic wave velocities imply that phase H might be a source of seismic anisotropy in the lower mantle. Furthermore, Raman vibrational modes are analyzed to figure out the effect of symmetrization of hydrogen bonds on Raman vibrational pattern and the dependence of Raman spectrum on pressure. Our results may lead to an in-depth understanding of the stability of phase H in the mantle.
