The shell-model molecular dynamics method was applied to simulate the melting temper- atures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state f...The shell-model molecular dynamics method was applied to simulate the melting temper- atures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state for SrF2 and BaF2 over the pressure range of 0.1 MPa-3 GPa and 0.1 MPa-7 GPa. Compared with previous results for equations of state, the maximum errors are 0.3% and 2.2%, respectively. Considering the pre-melting in the fluorite-type crystals, we made the necessary corrections for the simulated melting temper- atures of SrF2 and BaF2. Consequently, the melting temperatures of SrF2 and BaF2 were obtained for high pressures. The melting temperatures of SrF2 and BaF2 that were obtained by the simulation are in good agreement with available experimental data.展开更多
The fluorescent complex Eu(TTA)2(Phen)(MA) (HTTA=2-Thenoyltrifluoroacetone, Phen=1,10-phenanthroline, MA=Maleic an- hydrider) was synthesized and characterized with elemental analysis, infrared spectrum (IR)...The fluorescent complex Eu(TTA)2(Phen)(MA) (HTTA=2-Thenoyltrifluoroacetone, Phen=1,10-phenanthroline, MA=Maleic an- hydrider) was synthesized and characterized with elemental analysis, infrared spectrum (IR), scanning electron microscope (SEM), X-ray Diffraction(XRD), differential scanning calorimetry(DSC), and fluorescent measurement. To explore the effect of different physical dispersion state of Eu-complex on the fluorescent property of the Eu-complex/silicon rubber composites, various quantifies of Eu(TTA)2(phen) (MA) were mixed with silicon rubber (SIR) and peroxide to form uncured composites. These composites were vulcanized to obtain cured Eu-complex/SiR composites at 250 ℃, which was higher than the melting-point of Eu-complex. The SEM, XRD, DSC, and the fluorescent measurement of these composites showed that both the complex molecules dispersed in the silicon rubber during the melting process and the parent Eu-complex particles had positive effects on fluorescent property, whereas the re-crystallized Eu-complex particles and the aggregating complexes formed during the melting-process had negative effects on fluorescent property. For the uncured composites, their fluorescent intensities almost did not change with the increasing amount of Eu-complex. Furthermore, for the composites with small content of Eu-complex, their fluorescent intensities decreased significantly after curing, and this difference in fluorescent intensity became smaller as the content of Eu-complex increases.展开更多
This paper has constructed two kinds of atomic and electronic models for hexagonal β-Mo2C and orthorhombic α-Mo2C. The optimized lattice parameters, elastic constant matrixes and overlap population for Mo2C crystal ...This paper has constructed two kinds of atomic and electronic models for hexagonal β-Mo2C and orthorhombic α-Mo2C. The optimized lattice parameters, elastic constant matrixes and overlap population for Mo2C crystal cells have been obtained to realize the characterization of the hardness and melting point of the two structures by the first-principles plane wave pseudo potential method based on the density functional theory. The results reveal that the calculated lattice parameters of the Mo2C crystal cells agree with the experimental and other calculated data. The calculated melting point/hardness are 2715 K/11.38 GPa for β-Mo2C and 2699 K/10.57-12.67 GPa for α-Mo2C, respectively. The calculated results from the density of states (DOS) demonstrate that the hybridization effect between Mo-3d and C-2p states in α-Mo2C crystal cell is much stronger than that in β-Mo2C one.展开更多
Carbonate melts are important active metasomatic agents and efficient transport agents; their thermodynamic properties at high temperatures and pressures are therefore of considerable interest for various geochemica a...Carbonate melts are important active metasomatic agents and efficient transport agents; their thermodynamic properties at high temperatures and pressures are therefore of considerable interest for various geochemica applications. However, due to the extreme challenges in relevant experiments, current knowledge of even the density of carbonate melts is limited. In this study, we provide high quality volumetric data of Ca CO3-melt from firs principles at high temperatures and pressures(up to3,500 K and 60 GPa). The accuracy of these data is demonstrated through comprehensive comparison with available experimental data and a thorough discussion of the predictability of the re-scaling method proposed in this study. Based on the simulations, an equation of state has been established that is critical to relevant highly disputed questions such as the decomposition and solidification boundaries of Ca CO3 melts, the latter of which is briefly discussed in this study with a newly derived ab initio melting curve to high pressures.展开更多
A new forming process, ceramic matrix composites thixoforming in pseudo-semi-solid state, was proposed based on powder metallurgy technology combined with the semi-solid metal forming process. The satellite angle-fram...A new forming process, ceramic matrix composites thixoforming in pseudo-semi-solid state, was proposed based on powder metallurgy technology combined with the semi-solid metal forming process. The satellite angle-frames were prepared by this technology with Al_p and SiC_p materials mixed with different volume fractions. It is proved that it is feasible for the forming of the ceramic matrix composites by this technology through metallographic analyses and tensile tests. The results also show that the microstructures of samples are homogeneous and they have high hardness and certain plasticity.展开更多
In the electroslag remelting process, the electrode molten state is a critical factor determining the ingot quality, while the electrode immersion depth and melting rate are key factors for the stability of the electr...In the electroslag remelting process, the electrode molten state is a critical factor determining the ingot quality, while the electrode immersion depth and melting rate are key factors for the stability of the electroslag re-melting process. Studies were carried out to investigate the microscopic and macroscopic effects of electrode immersion depth and melting rate on the potential distribution and heat density in the slag bath, and on the depth and shape of the molten bath. Based on the finite element method and the numerical solution method, the effect of the electrode immersion depth on the slag bath heat density was researched; the relationship between the electrode immersion depth and the slag resistance was obtained; and the unsteady-state model of the solidification process of the re-melting ingot was solved using the finite difference method. The mathematical model and physical model of the electrode melting process were established and solved; and the corresponding curves between the electrode molten-state and slag-bath physical parameters were obtained. The experimental results verified the simulated results studied in this paper.展开更多
Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(sol...Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(solid-or liquidphase)from the atomic trajectories of the bulk crystalline materials with four typical lattice types.The method has ultrahigh accuracy(higher than 95%)for the classification of solid-liquid atoms during the phase transition process and is almost insensitive to temperature.The atomic physical states are identified from atomic behaviors without considering any characteristic threshold parameter,which yet is necessary for the classical methods.The phase transition of bulk crystalline materials can be correctly predicted by learning from the atomic behaviors of different materials,which confirms the close correlation between atomic behaviors and atomic physical states.These evidences forecast that there should be a more general undiscovered physical quantity implicated in the atomic behaviors and elucidate the nature of bulk crystalline melting.展开更多
The temperature field distribution and thermal history of Fe-9Cr2WVTa reduced activation steel prepared by laser melting deposition(LMD)have been calculated with Gaussian and Ring laser beams,and the nucleation and gr...The temperature field distribution and thermal history of Fe-9Cr2WVTa reduced activation steel prepared by laser melting deposition(LMD)have been calculated with Gaussian and Ring laser beams,and the nucleation and growth behaviors of M_(23)C_(6)precipitates in the 1st,7th and 19th layers have been calculated using the modified classical nucleation theory and Svoboda Fischer Fratzl Kozeschnik model.The energy distribution shows W-shape with Ring laser beam while it shows V-shape with Gaussian laser beam,which results in the more uniform M_(23)C_(6)size in the same layer with Ring laser beam.Precipitates in the bottom(i.e.,the 1st layer)have the minimum size and the size increases with the layer number with Gaussian and Ring laser beams.The temperature history,the instantaneous nucleation rate and the size evolution of M_(23)C_(6)have been systematically discussed.The results indicate that the nucleation,growth and re-dissolution of precipitates in reduced activation steel depend on the amount of energy absorbed in the thermal cycle during LMD.The continuous accumulation of energy during the thermal cycle leads to larger M_(23)C_(6)at the top area.The unsteady state precipitation dynamics of M_(23)C_(6)carbides during thermal cycling are consistent with the simulation results.展开更多
基金This work was supported by the National Natural Science Foundation of China (No.10676025) and Research Center of Laser Fusion, China Academy of Engineering Physics.
文摘The shell-model molecular dynamics method was applied to simulate the melting temper- atures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state for SrF2 and BaF2 over the pressure range of 0.1 MPa-3 GPa and 0.1 MPa-7 GPa. Compared with previous results for equations of state, the maximum errors are 0.3% and 2.2%, respectively. Considering the pre-melting in the fluorite-type crystals, we made the necessary corrections for the simulated melting temper- atures of SrF2 and BaF2. Consequently, the melting temperatures of SrF2 and BaF2 were obtained for high pressures. The melting temperatures of SrF2 and BaF2 that were obtained by the simulation are in good agreement with available experimental data.
基金the National Natural Science Foundation of China,the China Energy Conservation Investment Corporation (50173004 and 50503002)the Beijing New Star Project (2003A11)+2 种基金the National High-Tech. Research Developing Foundation (863,2003AA324030)Beijing Municipal Commission of Education (JD100100403)National Key Project of Scientific and Technical Supporting Programs Funded by Ministry of Science & Technology of China (2006BAE03B)
文摘The fluorescent complex Eu(TTA)2(Phen)(MA) (HTTA=2-Thenoyltrifluoroacetone, Phen=1,10-phenanthroline, MA=Maleic an- hydrider) was synthesized and characterized with elemental analysis, infrared spectrum (IR), scanning electron microscope (SEM), X-ray Diffraction(XRD), differential scanning calorimetry(DSC), and fluorescent measurement. To explore the effect of different physical dispersion state of Eu-complex on the fluorescent property of the Eu-complex/silicon rubber composites, various quantifies of Eu(TTA)2(phen) (MA) were mixed with silicon rubber (SIR) and peroxide to form uncured composites. These composites were vulcanized to obtain cured Eu-complex/SiR composites at 250 ℃, which was higher than the melting-point of Eu-complex. The SEM, XRD, DSC, and the fluorescent measurement of these composites showed that both the complex molecules dispersed in the silicon rubber during the melting process and the parent Eu-complex particles had positive effects on fluorescent property, whereas the re-crystallized Eu-complex particles and the aggregating complexes formed during the melting-process had negative effects on fluorescent property. For the uncured composites, their fluorescent intensities almost did not change with the increasing amount of Eu-complex. Furthermore, for the composites with small content of Eu-complex, their fluorescent intensities decreased significantly after curing, and this difference in fluorescent intensity became smaller as the content of Eu-complex increases.
文摘This paper has constructed two kinds of atomic and electronic models for hexagonal β-Mo2C and orthorhombic α-Mo2C. The optimized lattice parameters, elastic constant matrixes and overlap population for Mo2C crystal cells have been obtained to realize the characterization of the hardness and melting point of the two structures by the first-principles plane wave pseudo potential method based on the density functional theory. The results reveal that the calculated lattice parameters of the Mo2C crystal cells agree with the experimental and other calculated data. The calculated melting point/hardness are 2715 K/11.38 GPa for β-Mo2C and 2699 K/10.57-12.67 GPa for α-Mo2C, respectively. The calculated results from the density of states (DOS) demonstrate that the hybridization effect between Mo-3d and C-2p states in α-Mo2C crystal cell is much stronger than that in β-Mo2C one.
基金the funds from the key programs (#90914010 and #41020134003) granted by National Natural Science Foundation of China
文摘Carbonate melts are important active metasomatic agents and efficient transport agents; their thermodynamic properties at high temperatures and pressures are therefore of considerable interest for various geochemica applications. However, due to the extreme challenges in relevant experiments, current knowledge of even the density of carbonate melts is limited. In this study, we provide high quality volumetric data of Ca CO3-melt from firs principles at high temperatures and pressures(up to3,500 K and 60 GPa). The accuracy of these data is demonstrated through comprehensive comparison with available experimental data and a thorough discussion of the predictability of the re-scaling method proposed in this study. Based on the simulations, an equation of state has been established that is critical to relevant highly disputed questions such as the decomposition and solidification boundaries of Ca CO3 melts, the latter of which is briefly discussed in this study with a newly derived ab initio melting curve to high pressures.
文摘A new forming process, ceramic matrix composites thixoforming in pseudo-semi-solid state, was proposed based on powder metallurgy technology combined with the semi-solid metal forming process. The satellite angle-frames were prepared by this technology with Al_p and SiC_p materials mixed with different volume fractions. It is proved that it is feasible for the forming of the ceramic matrix composites by this technology through metallographic analyses and tensile tests. The results also show that the microstructures of samples are homogeneous and they have high hardness and certain plasticity.
基金financially supported by the Machine Tools Major Project of the Eleventh Five-Year Plan of China(grant No.2009ZX04006-032)
文摘In the electroslag remelting process, the electrode molten state is a critical factor determining the ingot quality, while the electrode immersion depth and melting rate are key factors for the stability of the electroslag re-melting process. Studies were carried out to investigate the microscopic and macroscopic effects of electrode immersion depth and melting rate on the potential distribution and heat density in the slag bath, and on the depth and shape of the molten bath. Based on the finite element method and the numerical solution method, the effect of the electrode immersion depth on the slag bath heat density was researched; the relationship between the electrode immersion depth and the slag resistance was obtained; and the unsteady-state model of the solidification process of the re-melting ingot was solved using the finite difference method. The mathematical model and physical model of the electrode melting process were established and solved; and the corresponding curves between the electrode molten-state and slag-bath physical parameters were obtained. The experimental results verified the simulated results studied in this paper.
基金Project supported by the China Postdoctoral Science Foundation(Grant No.2019M663935XB)the Natural Science Foundation of Shaanxi Province,China(Grant No.2019JQ-261)the National Natural Science Foundation of China(Grant Nos.11802225 and 51878548)
文摘Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(solid-or liquidphase)from the atomic trajectories of the bulk crystalline materials with four typical lattice types.The method has ultrahigh accuracy(higher than 95%)for the classification of solid-liquid atoms during the phase transition process and is almost insensitive to temperature.The atomic physical states are identified from atomic behaviors without considering any characteristic threshold parameter,which yet is necessary for the classical methods.The phase transition of bulk crystalline materials can be correctly predicted by learning from the atomic behaviors of different materials,which confirms the close correlation between atomic behaviors and atomic physical states.These evidences forecast that there should be a more general undiscovered physical quantity implicated in the atomic behaviors and elucidate the nature of bulk crystalline melting.
基金This work is supported by NSAF(Grant No.U2030102)National Natural Science Foundation of China(Grant Nos.52071124 and 51701134)State Key Laboratory of New Ceramic and Fine Processing,Tsinghua University(No.KF202115).
文摘The temperature field distribution and thermal history of Fe-9Cr2WVTa reduced activation steel prepared by laser melting deposition(LMD)have been calculated with Gaussian and Ring laser beams,and the nucleation and growth behaviors of M_(23)C_(6)precipitates in the 1st,7th and 19th layers have been calculated using the modified classical nucleation theory and Svoboda Fischer Fratzl Kozeschnik model.The energy distribution shows W-shape with Ring laser beam while it shows V-shape with Gaussian laser beam,which results in the more uniform M_(23)C_(6)size in the same layer with Ring laser beam.Precipitates in the bottom(i.e.,the 1st layer)have the minimum size and the size increases with the layer number with Gaussian and Ring laser beams.The temperature history,the instantaneous nucleation rate and the size evolution of M_(23)C_(6)have been systematically discussed.The results indicate that the nucleation,growth and re-dissolution of precipitates in reduced activation steel depend on the amount of energy absorbed in the thermal cycle during LMD.The continuous accumulation of energy during the thermal cycle leads to larger M_(23)C_(6)at the top area.The unsteady state precipitation dynamics of M_(23)C_(6)carbides during thermal cycling are consistent with the simulation results.