By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L...By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L12 Al3Ti-base intermetallic compound. The results are presented using the density of states (DOS) and one-electron properties, such as relative binding tendency between the atom and the model cluster, and hybrid bonding tendency between the alloying element and the host atoms. By comparing the four models of Ti4Al14X cluster, the effect of the Fe, Ni or Cu atom on the physical properties of Al3Ti-based L12 intermetallic compounds is analyzed. The results indicate that the addition of the Fe, Ni or Cu atom intensifies the relative binding tendency between Ti atom and Ti4Al14X cluster. It was found that the Fermi level (EF) lies in a maximum in the DOS for Ti4Al14Al cluster; on the contrary, the EF comes near a minimum tn the DOS for Ti4Al14X (X=Fe, Ni and Cu) cluster. Thus the L12 crystal structure for binary Al3Ti alloy is unstable, and the addition of the Fe, Ni or Cu atom to Al3Ti is benefical to stabilize L12 crystal structure. The calculation also shows that the Fe, Ni or Cu atom strengthens the hybrid bonding tendency between the central atom and the host atoms for Ti4Al14X cluster and thereby may lead to the constriction of the lattice of Al3Ti-base intermetallic compounds.展开更多
Climate change scenarios, predicted using the regional climate modeling system of PRECIS (providing regional cli-mates for impacts studies), were used to derive three-layer variable infiltration capacity (VIC-3L) land...Climate change scenarios, predicted using the regional climate modeling system of PRECIS (providing regional cli-mates for impacts studies), were used to derive three-layer variable infiltration capacity (VIC-3L) land surface model forthe simulation of hydrologic processes at a spatial resolution of 0.25° × 0.25° in the Haihe River Basin. Three climatescenarios were considered in this study: recent climate (1961-1990), future climate A2 (1991-2100) and future climateB2 (1991-2100) with A2 and B2 being two storylines of future emissions developed with the Intergovernmental Panel onClimate Change (IPCC) special report on emissions scenarios. Overall, under future climate scenarios A2 and B2, theHaihe River Basin would experience warmer climate with increased precipitation, evaporation and runoff production ascompared with recent climate, but would be still likely prone to water shortages in the period of 2031-2070. In addition,under future climate A2 and B2, an increase in runoff during the wet season was noticed, indicating a future rise in theflood occurrence possibility in the Haihe River Basin.展开更多
文摘By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L12 Al3Ti-base intermetallic compound. The results are presented using the density of states (DOS) and one-electron properties, such as relative binding tendency between the atom and the model cluster, and hybrid bonding tendency between the alloying element and the host atoms. By comparing the four models of Ti4Al14X cluster, the effect of the Fe, Ni or Cu atom on the physical properties of Al3Ti-based L12 intermetallic compounds is analyzed. The results indicate that the addition of the Fe, Ni or Cu atom intensifies the relative binding tendency between Ti atom and Ti4Al14X cluster. It was found that the Fermi level (EF) lies in a maximum in the DOS for Ti4Al14Al cluster; on the contrary, the EF comes near a minimum tn the DOS for Ti4Al14X (X=Fe, Ni and Cu) cluster. Thus the L12 crystal structure for binary Al3Ti alloy is unstable, and the addition of the Fe, Ni or Cu atom to Al3Ti is benefical to stabilize L12 crystal structure. The calculation also shows that the Fe, Ni or Cu atom strengthens the hybrid bonding tendency between the central atom and the host atoms for Ti4Al14X cluster and thereby may lead to the constriction of the lattice of Al3Ti-base intermetallic compounds.
基金the Knowledge Innovation Key Project of Chinese Academy of Sciences (No. KZCX2-SW-317),the National Natural Science Foundation of China (Nos. 90411007 and 40275023), and the Hundred Talents Program ofChinese Academy of Sciences.
文摘Climate change scenarios, predicted using the regional climate modeling system of PRECIS (providing regional cli-mates for impacts studies), were used to derive three-layer variable infiltration capacity (VIC-3L) land surface model forthe simulation of hydrologic processes at a spatial resolution of 0.25° × 0.25° in the Haihe River Basin. Three climatescenarios were considered in this study: recent climate (1961-1990), future climate A2 (1991-2100) and future climateB2 (1991-2100) with A2 and B2 being two storylines of future emissions developed with the Intergovernmental Panel onClimate Change (IPCC) special report on emissions scenarios. Overall, under future climate scenarios A2 and B2, theHaihe River Basin would experience warmer climate with increased precipitation, evaporation and runoff production ascompared with recent climate, but would be still likely prone to water shortages in the period of 2031-2070. In addition,under future climate A2 and B2, an increase in runoff during the wet season was noticed, indicating a future rise in theflood occurrence possibility in the Haihe River Basin.
