The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like ...The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like screening model. Association pathway and dissocia-tion pathway were investigated by the comparison of several energies. The cleavage energy of Pd（PR3）2 complex was calculated, as well as the oxidative addition reaction barrier energy of Pd（PR3）n （n=1,2） with aryl bromide in N,N-dimethylformamide solvent. This study proved that the ligands volume possessed a great impact on the mechanism of oxidative addition： less bulky ligand palladium associated with aryl bromide via two donor ligands,but larger bulky ligand palladium coordinated via monoligand.展开更多
The effect of Ta addition on the martensitic transformation characteristics and the X-ray visibility on NiTi shape memory alloy have been studied in (Ni51Ti49)1-xTax system. It was found that the transformation temper...The effect of Ta addition on the martensitic transformation characteristics and the X-ray visibility on NiTi shape memory alloy have been studied in (Ni51Ti49)1-xTax system. It was found that the transformation temperatures of the Ni51Ti49 binary alloy increased drastically by an addition of 0～4 at. pet Ta, but only slightly when the concentration exceeded 4 at. pct; the addition of Ta greatly decreases the sensitivity of the martensitic transformations to the variation in the Ni-Ti ratio. The addition of Ta to the NiTi binary alloy can improve its X-ray visibility.展开更多
The effect of adding Ta on the changes of microstructure and Ms temperature of a dualphase shape memory alloy with compositions of (Ni51 Ti49)1 -x.Tax. and Ni50-Ti50 -g.Ta.g were systematically studied. An optical mi...The effect of adding Ta on the changes of microstructure and Ms temperature of a dualphase shape memory alloy with compositions of (Ni51 Ti49)1 -x.Tax. and Ni50-Ti50 -g.Ta.g were systematically studied. An optical microscope, SEM, X-ray diffraction and DSC were utilized in this work. The evolution of the microstructure as a function of Ta content was characterized. The variation of the Ni/Ti ratio in the NiTi phase plays an important role in the change of the Ms temperatures due to the addition of Ta. A pseudobinary NiTi-Ta phase diagram was proposed based on these results.展开更多
The glass-forming ability （CFA） and magnetic properties of the Cd50 Co50-based amorphous alloy with AI addition substitution for Co are investigated. It is found that the CFA and magneto-caloric effect of the Gd50Co...The glass-forming ability （CFA） and magnetic properties of the Cd50 Co50-based amorphous alloy with AI addition substitution for Co are investigated. It is found that the CFA and magneto-caloric effect of the Gd50Co45Al5 amorphous alloy are better than Cd50Co50 amorphous alloy. The maximum magnetic entropy change （-△ Sm^peak） and the magnetic refrigerant capacity- of the amorphous alloy under a field of 5 T are about 6.64 J·kg^-1 K^-1 and 764 J·kg^-1, respectively. The field dependence of magnetic entropy change meets the one predicted by the mean field theory, which is investigated for a better understanding of the magneto-caloric behaviors of the Gdso Co45Al5 amorphous alloy.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.20776089） and the New Century Excellent Talents Program of Ministry of Education （No.NCET-05-0783）. The State Key Laboratory of Polymer Materials Engineering in Sichuan University was acknowledged for providing dmol3 modules and Prof. Ying Xue, Xiang-yuan Li, and Quan Zhu were grateful for the useful discussions.
文摘The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like screening model. Association pathway and dissocia-tion pathway were investigated by the comparison of several energies. The cleavage energy of Pd（PR3）2 complex was calculated, as well as the oxidative addition reaction barrier energy of Pd（PR3）n （n=1,2） with aryl bromide in N,N-dimethylformamide solvent. This study proved that the ligands volume possessed a great impact on the mechanism of oxidative addition： less bulky ligand palladium associated with aryl bromide via two donor ligands,but larger bulky ligand palladium coordinated via monoligand.
基金Shanxi Province Natural Science FOundation State Key Laboratory of Solidilication Processing.
文摘The effect of Ta addition on the martensitic transformation characteristics and the X-ray visibility on NiTi shape memory alloy have been studied in (Ni51Ti49)1-xTax system. It was found that the transformation temperatures of the Ni51Ti49 binary alloy increased drastically by an addition of 0～4 at. pet Ta, but only slightly when the concentration exceeded 4 at. pct; the addition of Ta greatly decreases the sensitivity of the martensitic transformations to the variation in the Ni-Ti ratio. The addition of Ta to the NiTi binary alloy can improve its X-ray visibility.
文摘The effect of adding Ta on the changes of microstructure and Ms temperature of a dualphase shape memory alloy with compositions of (Ni51 Ti49)1 -x.Tax. and Ni50-Ti50 -g.Ta.g were systematically studied. An optical microscope, SEM, X-ray diffraction and DSC were utilized in this work. The evolution of the microstructure as a function of Ta content was characterized. The variation of the Ni/Ti ratio in the NiTi phase plays an important role in the change of the Ms temperatures due to the addition of Ta. A pseudobinary NiTi-Ta phase diagram was proposed based on these results.
基金Supported by the National Natural Science Foundation of China under Grant Nos 51171100 and 51271103the Research Grants Council of the Hong Kong Special Administrative Region under Grant No PolyU511212
文摘The glass-forming ability （CFA） and magnetic properties of the Cd50 Co50-based amorphous alloy with AI addition substitution for Co are investigated. It is found that the CFA and magneto-caloric effect of the Gd50Co45Al5 amorphous alloy are better than Cd50Co50 amorphous alloy. The maximum magnetic entropy change （-△ Sm^peak） and the magnetic refrigerant capacity- of the amorphous alloy under a field of 5 T are about 6.64 J·kg^-1 K^-1 and 764 J·kg^-1, respectively. The field dependence of magnetic entropy change meets the one predicted by the mean field theory, which is investigated for a better understanding of the magneto-caloric behaviors of the Gdso Co45Al5 amorphous alloy.
