本文基于密度泛函理论(DFT)的GGA+U方法,应用Materials Studio 5.0软件包中的CASTEP程序模拟计算了Al掺杂锐钛矿型TiO2和N-Al共掺杂锐钛矿型TiO2的电子结构。计算结果表明:Al掺杂和N-Al共掺杂均能够降低TiO2的带隙值。Al掺杂是由于Al的3...本文基于密度泛函理论(DFT)的GGA+U方法,应用Materials Studio 5.0软件包中的CASTEP程序模拟计算了Al掺杂锐钛矿型TiO2和N-Al共掺杂锐钛矿型TiO2的电子结构。计算结果表明:Al掺杂和N-Al共掺杂均能够降低TiO2的带隙值。Al掺杂是由于Al的3s和3p态使导带底端下移而导致TiO2的带隙变窄;而N-Al共掺杂由于在体系中引入了N2p态,使导带底端向能量更低的方向移动,比Al单独掺杂时具有更低的带隙值。该研究结果很好地解释了Al掺杂以及N-Al共掺杂诱使TiO2的导带底端下移,禁带宽度减小,导致光谱响应范围红移的内在原因。展开更多
A research on kinetics of Al evaporation from liquid U—Al alloys was made in a vacuum induction melting（VIM） furnace at 1673—1843 K.The evaporation rate of Al was found to be first order with respect to Al content...A research on kinetics of Al evaporation from liquid U—Al alloys was made in a vacuum induction melting（VIM） furnace at 1673—1843 K.The evaporation rate of Al was found to be first order with respect to Al content in the melt.The overall mass transfer coefficient of Al was determined and it was found that the evaporation rate of Al increased with increasing temperatures.The apparent activation energy of Al evaporation at 1673-1843 K was 171.5 kJ mol-1.The value of mass transfer coefficient of Al in the liquid phase was estimated to be 3.77 × 10-6,7.41×10-6,and 9.40 × 10-6m s-1at 1673,1753,and 1843 K,respectively.Meanwhile,rate determining steps were discussed and it was concluded that the evaporation rate of Al is mainly controlled by liquid phase mass transfer.展开更多
To get a full understanding of hot extrusion,solid solution treatment and aging process on the Al−0.56Mg−0.63Si alloy,the microstructure and mechanical properties of a U-shaped profile were studied through optical mic...To get a full understanding of hot extrusion,solid solution treatment and aging process on the Al−0.56Mg−0.63Si alloy,the microstructure and mechanical properties of a U-shaped profile were studied through optical microscopy,scanning electrical microscopy,transmission electrical microscopy,hardness,and tensile tests.The coarse equiaxed grains existed near the profile edge as a result of the dynamic recrystallization nucleation and exceeding growth during hot extrusion.The fibrous deformed and sub-structured grains located between the two coarse grain layers,due to the occurrence of work-hardening and dynamic recovery.Perpendicular needle β′′precipitates were distributed inside the grain,and obvious precipitates-free zone appeared after aging treatment.The tensile strength,yield strength and elongation of the aged Al−Mg−Si alloy U-shaped profile were no less than 279.4 MPa,258.6 MPa,and 21.6%,respectively.The fracture morphology showed dimple rupture characteristics.The precipitates and grain boundaries played key role in the strengthening contribution.展开更多
文摘本文基于密度泛函理论(DFT)的GGA+U方法,应用Materials Studio 5.0软件包中的CASTEP程序模拟计算了Al掺杂锐钛矿型TiO2和N-Al共掺杂锐钛矿型TiO2的电子结构。计算结果表明:Al掺杂和N-Al共掺杂均能够降低TiO2的带隙值。Al掺杂是由于Al的3s和3p态使导带底端下移而导致TiO2的带隙变窄;而N-Al共掺杂由于在体系中引入了N2p态,使导带底端向能量更低的方向移动,比Al单独掺杂时具有更低的带隙值。该研究结果很好地解释了Al掺杂以及N-Al共掺杂诱使TiO2的导带底端下移,禁带宽度减小,导致光谱响应范围红移的内在原因。
文摘A research on kinetics of Al evaporation from liquid U—Al alloys was made in a vacuum induction melting（VIM） furnace at 1673—1843 K.The evaporation rate of Al was found to be first order with respect to Al content in the melt.The overall mass transfer coefficient of Al was determined and it was found that the evaporation rate of Al increased with increasing temperatures.The apparent activation energy of Al evaporation at 1673-1843 K was 171.5 kJ mol-1.The value of mass transfer coefficient of Al in the liquid phase was estimated to be 3.77 × 10-6,7.41×10-6,and 9.40 × 10-6m s-1at 1673,1753,and 1843 K,respectively.Meanwhile,rate determining steps were discussed and it was concluded that the evaporation rate of Al is mainly controlled by liquid phase mass transfer.
基金financial support of project on reliability and life research of typical components in rail trains (K10TZ20P0500) of CRRC Zhuzhou Electric Locomotive Research Institute.
文摘To get a full understanding of hot extrusion,solid solution treatment and aging process on the Al−0.56Mg−0.63Si alloy,the microstructure and mechanical properties of a U-shaped profile were studied through optical microscopy,scanning electrical microscopy,transmission electrical microscopy,hardness,and tensile tests.The coarse equiaxed grains existed near the profile edge as a result of the dynamic recrystallization nucleation and exceeding growth during hot extrusion.The fibrous deformed and sub-structured grains located between the two coarse grain layers,due to the occurrence of work-hardening and dynamic recovery.Perpendicular needle β′′precipitates were distributed inside the grain,and obvious precipitates-free zone appeared after aging treatment.The tensile strength,yield strength and elongation of the aged Al−Mg−Si alloy U-shaped profile were no less than 279.4 MPa,258.6 MPa,and 21.6%,respectively.The fracture morphology showed dimple rupture characteristics.The precipitates and grain boundaries played key role in the strengthening contribution.
