With the level of B3LYP/Lanl2dz of density functional theory and advisable adsorption models designed, the adsorption properties of the most stable cluster of Ni2Fe2P were calculated, and four stable configurations wi...With the level of B3LYP/Lanl2dz of density functional theory and advisable adsorption models designed, the adsorption properties of the most stable cluster of Ni2Fe2P were calculated, and four stable configurations with the adsorption of hydrogen were gained. The geometries and HOMO contributions of 3d orbital of metal atoms and energy level properties of adsorption configurations were concerned and their Infrared Spectrum were simulated and predicted. The bond lengths and bond orders and vibration frequencies concerned synthetically, the adsorption mechanisms of hydrogen molecular on amorphous alloys Ni40Fe40P20 surfaces were discussed in the microcosmic aspect. The hydrogen molecules adsorbing on the clusters were dissociated. In the clusters′ Infrared Spectrums of hydrogen adsorption, there were the vibration peaks with the frequency less than 500 cm-1 caused by metal atoms and other vibration peaks with the frequency more than 500 cm-1 caused by hydrogen atoms. Compared with the energy level DOS of the clusters before and after adsorption, it was found, that the new adsorption activity sites generated after the adsorption of hydrogen, as well as easy way for metal atoms providing electrons and participating subsequence reactions were gained.展开更多
Using a special constant deflection device, the changes in dislocation configuration ahead of a loaded crack tip for 60Fe40Ni alloy. before and after magnetization in a magnetic field, have been studied in TEM. The re...Using a special constant deflection device, the changes in dislocation configuration ahead of a loaded crack tip for 60Fe40Ni alloy. before and after magnetization in a magnetic field, have been studied in TEM. The results showed that the magnetization for 60Fe40Ni alloy could enhance dislocation emission, multiplication and motion. Also, the mechanical properties of 60Fe40Ni alloy, in air and in the magnetic field respectively have been investigated using the slow strain rate tension. And the results indicated that magnetization could make the yield strength corresponding to decrease by 26 percent, but did not influence the ultimate tensile strength and the fracture strain, which showed that magnetization could enhance plastic deformation.展开更多
文摘With the level of B3LYP/Lanl2dz of density functional theory and advisable adsorption models designed, the adsorption properties of the most stable cluster of Ni2Fe2P were calculated, and four stable configurations with the adsorption of hydrogen were gained. The geometries and HOMO contributions of 3d orbital of metal atoms and energy level properties of adsorption configurations were concerned and their Infrared Spectrum were simulated and predicted. The bond lengths and bond orders and vibration frequencies concerned synthetically, the adsorption mechanisms of hydrogen molecular on amorphous alloys Ni40Fe40P20 surfaces were discussed in the microcosmic aspect. The hydrogen molecules adsorbing on the clusters were dissociated. In the clusters′ Infrared Spectrums of hydrogen adsorption, there were the vibration peaks with the frequency less than 500 cm-1 caused by metal atoms and other vibration peaks with the frequency more than 500 cm-1 caused by hydrogen atoms. Compared with the energy level DOS of the clusters before and after adsorption, it was found, that the new adsorption activity sites generated after the adsorption of hydrogen, as well as easy way for metal atoms providing electrons and participating subsequence reactions were gained.
基金supported by the National Natural Science Foundation of China(No.19891180)
文摘Using a special constant deflection device, the changes in dislocation configuration ahead of a loaded crack tip for 60Fe40Ni alloy. before and after magnetization in a magnetic field, have been studied in TEM. The results showed that the magnetization for 60Fe40Ni alloy could enhance dislocation emission, multiplication and motion. Also, the mechanical properties of 60Fe40Ni alloy, in air and in the magnetic field respectively have been investigated using the slow strain rate tension. And the results indicated that magnetization could make the yield strength corresponding to decrease by 26 percent, but did not influence the ultimate tensile strength and the fracture strain, which showed that magnetization could enhance plastic deformation.
