Two body centered tetragonal (bet) crystal structures of α'-Fe_(16)N_2 with x=0.25, z=0.3125 (Jack-1) and x=0.222, z=0.306 (Jack-2) respectively, were analyzed theoretically with EMS software package. The simulat...Two body centered tetragonal (bet) crystal structures of α'-Fe_(16)N_2 with x=0.25, z=0.3125 (Jack-1) and x=0.222, z=0.306 (Jack-2) respectively, were analyzed theoretically with EMS software package. The simulation of diffraction patterns indicates that both diffraction patterns of the same axis in these two structures obey bcc extinction rule. The conclusion is also obtained from the analyses of the diffracted waves. α'-Fe_(16)N_2 precipitates in the diffusion layer of ion-nitrided α-iron have been studied with transmission electron microscope (TEM). We have distinctly observed the electron diffraction patterns of α'-Fe_(16)N_2 in [100], [111], [110], [011], [210], [021], [311], [113], [331] and [133] zone axes with perfect symmetry, which indicate the parallel orientation relationship with α matrix:<001>α'//<001>α'// {100}.α'// {100}ｔα. The analyses of diffraction patterns, which obey bcc extinction rule, verify the bct structure of α'-Fe_(16)N_2 discovered by X-ray diffraction.展开更多
The thin ribbons and the bulk cylindrical rods with diameters of 2 mm and 10 mm of the Vit1 metallic glass(MG)were prepared by the single roller melt spinning method and the copper mold injection casting method,respec...The thin ribbons and the bulk cylindrical rods with diameters of 2 mm and 10 mm of the Vit1 metallic glass(MG)were prepared by the single roller melt spinning method and the copper mold injection casting method,respectively.The cooling rates of the samples during melt solidification were evaluated.The glass transition behaviors of three groups of MG samples with different solidification cooling rates were studied by differential scanning calorimetry(DSC)at different heating rates.The effects of melt cooling rate on the glass transition kinetic parameters such as apparent activation energy(E)and fragility parameter(m)of the Vit1 MG were studied using the Kissinger and the Vogel-Fulcher-Tammann(VFT)equations.Additionally,the structural relaxation enthalpy(ΔHrel)of three groups of MG samples was quantitatively analyzed by DSC through multi-step temperature rise and fall measurements.Results show that the melt cooling rate(R)has a significant effect on the glass transition kinetics and the structural relaxation of the Vit1 MG.As R decreases in the order of magnitude,the glass transition temperature(Tg),E,m,andΔHrel of the Vit1 MG gradually decreases.Furthermore,in the range of the experimental cooling rates,E,m,andΔHrel all have an approximately linear relationship with lgR.展开更多
A study has been carried out of evaluating lipophilicity of some 1 1, 2, 4 triazole compounds by RP HPTLC. An equation that reasonably correlates partition coefficients( c lg P ) with R M 0 values for 23 \{1 1,2,4 tri...A study has been carried out of evaluating lipophilicity of some 1 1, 2, 4 triazole compounds by RP HPTLC. An equation that reasonably correlates partition coefficients( c lg P ) with R M 0 values for 23 \{1 1,2,4 triazole\} compounds was derived and its predictive capability was tested with five 1 1,2,4 triazole compounds. It has been found that RP HPTLC can be extensively applied to determining lipophilicity of \{1 1,2,4 triazole\} compounds.展开更多
基于密度泛函理论(Density Function Theory,DFT),对1,3,5-三氨基-2,4,6-三硝基苯(TATB)相关产物的热力学参数及激发态进行了计算,同时利用高分辨电喷雾质谱(ESI-MS)对辐照后的TATB进行研究。结果表明:由TATB辐解生成含苯并呋咱结构的...基于密度泛函理论(Density Function Theory,DFT),对1,3,5-三氨基-2,4,6-三硝基苯(TATB)相关产物的热力学参数及激发态进行了计算,同时利用高分辨电喷雾质谱(ESI-MS)对辐照后的TATB进行研究。结果表明:由TATB辐解生成含苯并呋咱结构的产物是热力学自发过程,激发态的计算结果表明含苯并呋咱结构产物的紫外吸收峰会发生红移,高分辨电喷雾质谱(ESI-MS)的结果表明TATB在辐照过程中生成了含苯并呋咱结构的产物。结合理论计算与实验结果,确认了TATB的主要辐解产物为含亚硝基苯并呋咱结构的产物,会在600~700 nm产生新的吸收峰,导致TATB的颜色由黄色变为绿色。展开更多
文摘Two body centered tetragonal (bet) crystal structures of α'-Fe_(16)N_2 with x=0.25, z=0.3125 (Jack-1) and x=0.222, z=0.306 (Jack-2) respectively, were analyzed theoretically with EMS software package. The simulation of diffraction patterns indicates that both diffraction patterns of the same axis in these two structures obey bcc extinction rule. The conclusion is also obtained from the analyses of the diffracted waves. α'-Fe_(16)N_2 precipitates in the diffusion layer of ion-nitrided α-iron have been studied with transmission electron microscope (TEM). We have distinctly observed the electron diffraction patterns of α'-Fe_(16)N_2 in [100], [111], [110], [011], [210], [021], [311], [113], [331] and [133] zone axes with perfect symmetry, which indicate the parallel orientation relationship with α matrix:<001>α'//<001>α'// {100}.α'// {100}ｔα. The analyses of diffraction patterns, which obey bcc extinction rule, verify the bct structure of α'-Fe_(16)N_2 discovered by X-ray diffraction.
基金supported by the National Key Research and Development Program of China(No.2019YFB2006501)。
文摘The thin ribbons and the bulk cylindrical rods with diameters of 2 mm and 10 mm of the Vit1 metallic glass(MG)were prepared by the single roller melt spinning method and the copper mold injection casting method,respectively.The cooling rates of the samples during melt solidification were evaluated.The glass transition behaviors of three groups of MG samples with different solidification cooling rates were studied by differential scanning calorimetry(DSC)at different heating rates.The effects of melt cooling rate on the glass transition kinetic parameters such as apparent activation energy(E)and fragility parameter(m)of the Vit1 MG were studied using the Kissinger and the Vogel-Fulcher-Tammann(VFT)equations.Additionally,the structural relaxation enthalpy(ΔHrel)of three groups of MG samples was quantitatively analyzed by DSC through multi-step temperature rise and fall measurements.Results show that the melt cooling rate(R)has a significant effect on the glass transition kinetics and the structural relaxation of the Vit1 MG.As R decreases in the order of magnitude,the glass transition temperature(Tg),E,m,andΔHrel of the Vit1 MG gradually decreases.Furthermore,in the range of the experimental cooling rates,E,m,andΔHrel all have an approximately linear relationship with lgR.
文摘A study has been carried out of evaluating lipophilicity of some 1 1, 2, 4 triazole compounds by RP HPTLC. An equation that reasonably correlates partition coefficients( c lg P ) with R M 0 values for 23 \{1 1,2,4 triazole\} compounds was derived and its predictive capability was tested with five 1 1,2,4 triazole compounds. It has been found that RP HPTLC can be extensively applied to determining lipophilicity of \{1 1,2,4 triazole\} compounds.
文摘基于密度泛函理论(Density Function Theory,DFT),对1,3,5-三氨基-2,4,6-三硝基苯(TATB)相关产物的热力学参数及激发态进行了计算,同时利用高分辨电喷雾质谱(ESI-MS)对辐照后的TATB进行研究。结果表明:由TATB辐解生成含苯并呋咱结构的产物是热力学自发过程,激发态的计算结果表明含苯并呋咱结构产物的紫外吸收峰会发生红移,高分辨电喷雾质谱(ESI-MS)的结果表明TATB在辐照过程中生成了含苯并呋咱结构的产物。结合理论计算与实验结果,确认了TATB的主要辐解产物为含亚硝基苯并呋咱结构的产物,会在600~700 nm产生新的吸收峰,导致TATB的颜色由黄色变为绿色。
