The segregation effect of B on the [100]（010） edge dislocation core in NiA1 single crystals is investigated using the DMol method and the discrete variational method within the framework of density functional theory...The segregation effect of B on the [100]（010） edge dislocation core in NiA1 single crystals is investigated using the DMol method and the discrete variational method within the framework of density functional theory. The impurity segregation en- ergy and the charge distribution are calculated. The effects of B on the dislocation motion are discussed. The results show that B prefers to segregate at the Center-Al dislocation core. Moreover, B forms strong bonding states with its neighboring host atoms, which may not be beneficial to the motion of the dislocation. Therefore, it can be expected that the strength of NiAl single crystals may be increased.展开更多
Photoelectorchemical（PEC） water splitting is an attractive approach for producing sustainable and environment-friendly hydrogen. An efficient PEC process is rooted in appropriate semiconductor materials, which shoul...Photoelectorchemical（PEC） water splitting is an attractive approach for producing sustainable and environment-friendly hydrogen. An efficient PEC process is rooted in appropriate semiconductor materials, which should possess small bandgap to ensure wide light harvest, facile charge separation to allow the generated photocharges migrating to the reactive sites and highly catalytic capability to fully utilize the separated photocharges. Proper electrode fabrication method is of equal importance for promoting charge transfer and accelerating surface reactions in the electrodes. Moreover,powerful characterization method can shed light on the complex PEC process and provide deep understanding of the rate-determining step for us to improve the PEC systems further. Targeting on high solar conversion efficiency, here we provide a review on the development of PEC water splitting in the aspect of materials exploring, fabrication method and characterization. It is expected to provide some fundamental insight of PEC and inspire the design of more effective PEC systems.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 10705055)
文摘The segregation effect of B on the [100]（010） edge dislocation core in NiA1 single crystals is investigated using the DMol method and the discrete variational method within the framework of density functional theory. The impurity segregation en- ergy and the charge distribution are calculated. The effects of B on the dislocation motion are discussed. The results show that B prefers to segregate at the Center-Al dislocation core. Moreover, B forms strong bonding states with its neighboring host atoms, which may not be beneficial to the motion of the dislocation. Therefore, it can be expected that the strength of NiAl single crystals may be increased.
基金supported by the Australian Research Council through its Discovery Project (DP)Federation Fellowship (FF) Program
文摘Photoelectorchemical（PEC） water splitting is an attractive approach for producing sustainable and environment-friendly hydrogen. An efficient PEC process is rooted in appropriate semiconductor materials, which should possess small bandgap to ensure wide light harvest, facile charge separation to allow the generated photocharges migrating to the reactive sites and highly catalytic capability to fully utilize the separated photocharges. Proper electrode fabrication method is of equal importance for promoting charge transfer and accelerating surface reactions in the electrodes. Moreover,powerful characterization method can shed light on the complex PEC process and provide deep understanding of the rate-determining step for us to improve the PEC systems further. Targeting on high solar conversion efficiency, here we provide a review on the development of PEC water splitting in the aspect of materials exploring, fabrication method and characterization. It is expected to provide some fundamental insight of PEC and inspire the design of more effective PEC systems.
