In this study,specific warm rolling was carried out to process the Fe_(50)Mn_(30)Co_(10)Cr_(10) high-entropy alloy.The aim was to investigate the effect of warm rolling temperature on the microstructure and mechanical...In this study,specific warm rolling was carried out to process the Fe_(50)Mn_(30)Co_(10)Cr_(10) high-entropy alloy.The aim was to investigate the effect of warm rolling temperature on the microstructure and mechanical properties.The results indicated that serious transverse cracks appeared in the 25℃ rolled sheet with reduction of 60%,which was significantly improved through 100−300℃ warm rolling.In addition,the increase of rolling temperature promoted dislocation slip and inhibited martensitic transformation and twinning deformation.A single face centered cubic(FCC)matrix with abundant dislocations and stacking faults was developed in the 300℃rolled microstructure.Meanwhile,the deformation stored energy gradually increased,and the copper-type deformation texture was gradually enhanced.After annealing,the recrystallized microstructure of 25−200℃ rolled sheets was composed of FCC and a small amount of HCP phase.However,the hexagonal close packed(HCP)content in the annealed sheet rolled at 300℃ was as high as 20%−23% after annealing for 2−4 min and decreased to 4.5%after annealing for 8 min.All recrystallized microstructure contained a large number of annealing twins,and the average grain size increased with the increase of rolling temperature.Moreover,the mechanical properties of the annealed sheet were significantly improved after warm rolling.展开更多
The interactions of HF, H2O and NH3 with Br2 are investigated at the MP2（full）/ aug-cc-pVDZ level. It is found that two kinds of stable complexes, halogen-bonded and hydrogen-bonded complexes, exist between Br2 and ...The interactions of HF, H2O and NH3 with Br2 are investigated at the MP2（full）/ aug-cc-pVDZ level. It is found that two kinds of stable complexes, halogen-bonded and hydrogen-bonded complexes, exist between Br2 and HF and between Br2 and H2O. The interaction energy analysis and natural population analysis （NPA） are conducted to these two kinds of complexes, indicating the halogen-bonded complexes are more stable than the corresponding hydrogen-bonded ones, and the binding energies of the former increase in the order HFH2O for the latter.展开更多
The stable configurations and hydrogen bond nature of （H2O）n clusters （n = 3-6） have been investigated by the B3LYP method at the 6-31＋＋g^＊＊ level. Upon calculation, four conclusions have been drawn： （1） In...The stable configurations and hydrogen bond nature of （H2O）n clusters （n = 3-6） have been investigated by the B3LYP method at the 6-31＋＋g^＊＊ level. Upon calculation, four conclusions have been drawn： （1） In the （H2O）3-5 clusters, cyclic configurations were confirmed to be the most stable. But in the （H2O）3-4 ones, only cyclic configurations could be observed. From n = 5 （（H2O）5 clusters）, three-dimensional configuration could be found： （2） In the （H2O）6 clusters, all configurations are inclined to be three-dimensional except the most stable configuration which is cyclic; （3） The stable order of （H2O）6 clusters indicates that it is the arrangement of hydrogen bond that plays a decisive role in the cluster stabilities, the zero-point energy is also important, and cluster stabilities are independent on the number of hydrogen bonds; （4） There exist strong cooperativity and superadditivity in the （H2O）n clusters.展开更多
基金Project(2022RALKFKT003)supported by the Open Research Fund from the State Key Laboratory of Rolling and Automation of Northeastern University,ChinaProjects(20232BAB204053,20202ACBL214015)supported by the Natural Science Foundation of Jiangxi Province,China。
文摘In this study,specific warm rolling was carried out to process the Fe_(50)Mn_(30)Co_(10)Cr_(10) high-entropy alloy.The aim was to investigate the effect of warm rolling temperature on the microstructure and mechanical properties.The results indicated that serious transverse cracks appeared in the 25℃ rolled sheet with reduction of 60%,which was significantly improved through 100−300℃ warm rolling.In addition,the increase of rolling temperature promoted dislocation slip and inhibited martensitic transformation and twinning deformation.A single face centered cubic(FCC)matrix with abundant dislocations and stacking faults was developed in the 300℃rolled microstructure.Meanwhile,the deformation stored energy gradually increased,and the copper-type deformation texture was gradually enhanced.After annealing,the recrystallized microstructure of 25−200℃ rolled sheets was composed of FCC and a small amount of HCP phase.However,the hexagonal close packed(HCP)content in the annealed sheet rolled at 300℃ was as high as 20%−23% after annealing for 2−4 min and decreased to 4.5%after annealing for 8 min.All recrystallized microstructure contained a large number of annealing twins,and the average grain size increased with the increase of rolling temperature.Moreover,the mechanical properties of the annealed sheet were significantly improved after warm rolling.
基金Supported by the Natural Science Foundation of Zhaoqing University (No. 0523)the Natural Science Foundation of Guangdong Province (No. 5300563)
文摘The interactions of HF, H2O and NH3 with Br2 are investigated at the MP2（full）/ aug-cc-pVDZ level. It is found that two kinds of stable complexes, halogen-bonded and hydrogen-bonded complexes, exist between Br2 and HF and between Br2 and H2O. The interaction energy analysis and natural population analysis （NPA） are conducted to these two kinds of complexes, indicating the halogen-bonded complexes are more stable than the corresponding hydrogen-bonded ones, and the binding energies of the former increase in the order HFH2O for the latter.
基金Project supported by the Natural Science Foundation of Tangshan Teacher’s College (No. 04C06)
文摘The stable configurations and hydrogen bond nature of （H2O）n clusters （n = 3-6） have been investigated by the B3LYP method at the 6-31＋＋g^＊＊ level. Upon calculation, four conclusions have been drawn： （1） In the （H2O）3-5 clusters, cyclic configurations were confirmed to be the most stable. But in the （H2O）3-4 ones, only cyclic configurations could be observed. From n = 5 （（H2O）5 clusters）, three-dimensional configuration could be found： （2） In the （H2O）6 clusters, all configurations are inclined to be three-dimensional except the most stable configuration which is cyclic; （3） The stable order of （H2O）6 clusters indicates that it is the arrangement of hydrogen bond that plays a decisive role in the cluster stabilities, the zero-point energy is also important, and cluster stabilities are independent on the number of hydrogen bonds; （4） There exist strong cooperativity and superadditivity in the （H2O）n clusters.
