The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of form...The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe2Ti, AlCrFe2, Co2Ti, AlMn2V and Mn2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, FezTi, AlCrFe2, Co2Ti and AlMn2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.展开更多
The effects of aging on the microstructure, mechanical properties, intergranular corrosion, and exfoliation corrosion of an Al-3.5Cu-1.5Li-0.22（Sc ＋ Zr） alloy have been investigated. The results show that the alloy...The effects of aging on the microstructure, mechanical properties, intergranular corrosion, and exfoliation corrosion of an Al-3.5Cu-1.5Li-0.22（Sc ＋ Zr） alloy have been investigated. The results show that the alloy has the character of age hardening, and the major phase of precipitation and strengthening is the T1 phase. The aging temperature and aging time have a significant effect on the amount and distribution of the T1 phase. The proper artificial single-aging treatment of the alloy is at 160℃ for 40 h. The intergranular corrosion and exfoliation corrosion of the alloy are caused by the anodic dissolution of the T1 phase and the precipitate-free zone （PFZ）. With increasing the aging time to overaged, the T1 phase coarsens, and the PFZ widens, leading to an increase in the susceptibility to intergranular corrosion and exfoliation corrosion.展开更多
An innovative green process of producing ε-caprolactam was proposed by integrating ammoximation and Beckmann rearrangement effectively. As a first part of the new process, TS-1 molecular sieve-catalyzed synthesis of ...An innovative green process of producing ε-caprolactam was proposed by integrating ammoximation and Beckmann rearrangement effectively. As a first part of the new process, TS-1 molecular sieve-catalyzed synthesis of cyclohexanone oxime from cyclohexanone, ammonia and hydrogen peroxide was carried out in a batch plant. Cyclohexane was used as the solvent in the three-phase reaction system. The influences of essential process parameters on ammoximation were investigated. Under the reaction conditions as catalyst content of 2.5% (by mass); H 2 O 2 /yclohexanone molar ratio of 1.10; NH 3 /cyclohexanone molar ratio of 2.20; reaction temperature of 343 K; reaction time of 5 h, high conversion of cyclohexanone and selectivity to oxime (both>99%) were obtained. Thus, the three-phase ammoximation process showed equal catalytic activity as TS-1 but much more convenient and simpler for the separation of catalyst in comparison to the industrial two-phase system with t-butanol used as solvent.展开更多
基金Project supported by the National Key Laboratory Opening Funding of Advanced Composites in Special Environments in Harbin Institute of Technology,China
文摘The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe2Ti, AlCrFe2, Co2Ti, AlMn2V and Mn2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, FezTi, AlCrFe2, Co2Ti and AlMn2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.
基金This work was financially supported by the National High-Tech Research and Development Program of China (No.2006AA03Z523).
文摘The effects of aging on the microstructure, mechanical properties, intergranular corrosion, and exfoliation corrosion of an Al-3.5Cu-1.5Li-0.22（Sc ＋ Zr） alloy have been investigated. The results show that the alloy has the character of age hardening, and the major phase of precipitation and strengthening is the T1 phase. The aging temperature and aging time have a significant effect on the amount and distribution of the T1 phase. The proper artificial single-aging treatment of the alloy is at 160℃ for 40 h. The intergranular corrosion and exfoliation corrosion of the alloy are caused by the anodic dissolution of the T1 phase and the precipitate-free zone （PFZ）. With increasing the aging time to overaged, the T1 phase coarsens, and the PFZ widens, leading to an increase in the susceptibility to intergranular corrosion and exfoliation corrosion.
基金Supported by the National Natural Science Foundation of China and Sinopec (20736009)
文摘An innovative green process of producing ε-caprolactam was proposed by integrating ammoximation and Beckmann rearrangement effectively. As a first part of the new process, TS-1 molecular sieve-catalyzed synthesis of cyclohexanone oxime from cyclohexanone, ammonia and hydrogen peroxide was carried out in a batch plant. Cyclohexane was used as the solvent in the three-phase reaction system. The influences of essential process parameters on ammoximation were investigated. Under the reaction conditions as catalyst content of 2.5% (by mass); H 2 O 2 /yclohexanone molar ratio of 1.10; NH 3 /cyclohexanone molar ratio of 2.20; reaction temperature of 343 K; reaction time of 5 h, high conversion of cyclohexanone and selectivity to oxime (both>99%) were obtained. Thus, the three-phase ammoximation process showed equal catalytic activity as TS-1 but much more convenient and simpler for the separation of catalyst in comparison to the industrial two-phase system with t-butanol used as solvent.
基金supported by the National Key Research and Development Program of China (No.2018YFB2001801)the National Key Project of Research and Development Plan (No.2021YFC1910505)+1 种基金the Hunan Provincial Natural Science Foundation of China (No.2020JJ5742)the Key Research and Development Program of Guangdong Province,China (No.2020B010186002).
