The molecular dynamics (MD) simulation and the modified analytical embedded-atom method (MAEAM) were used to study the influence of a He atom on the movement of the(a/2)?110?{111} edge dislocation in Ni. First...The molecular dynamics (MD) simulation and the modified analytical embedded-atom method (MAEAM) were used to study the influence of a He atom on the movement of the(a/2)?110?{111} edge dislocation in Ni. First, the calculated Burgers vector distribution shows that the equilibrium dissociation distance (Ded) and the stacking fault energy (Esf) between two partial edge dislocations are about 25.95 ? and 108 mJ/m2, respectively. Then, the obtained formation energies (Ef) of a He atom at some different sites demonstrate that the He atom is attracted and repelled in the tension and compression regions, respectively. And the He?dislocation interaction reveals that an interstitial He atom plays a more significant role in the dislocation movement than a substitutional He atom. Finally, it is found that the movement of an interstitial He atom is apparent as the first partial dislocation bypasses and the edge dislocation offers fast-diffusion path for the migration of a He atom.展开更多
The first-principles method based on the projector augmented wave method within the generalized gradient approximation was employed to calculate the superlattice intrinsic stacking fault(SISF) and complex stacking f...The first-principles method based on the projector augmented wave method within the generalized gradient approximation was employed to calculate the superlattice intrinsic stacking fault(SISF) and complex stacking fault(CSF) energies of the binary Ni3Al alloys with different Al contents and the ternary Ni3Al intermetallic alloys with addition of alloying elements,such as Pd,Pt,Ti,Mo,Ta,W and Re.The results show that the energies of SISF and CSF increase significantly with increase of Al contents in Ni3Al.Addition of Pd and Pt occupying the Ni sublattices does not change the SISF and CSF energies of Ni3Al markedly in comparison with the Ni-23.75Al alloy.While addition of alloying elements,such as Ti,Mo,Ta,W and Re,occupying the Al sublattices dramatically increases the SISF and CSF energies of Ni3Al.The results suggest that the energies of SISF and CSF are dependent both on the Al contents and on the site occupancy of the ternary alloying element in Ni3Al intermetallic alloys.展开更多
Multi-temporal series of satellite SPOT-VEGETATION normalized difference vegetation index (NDVI) and normalized difference water index (NDWI) data from 1998 to 2007 were used for analyzing vegetation change of the eco...Multi-temporal series of satellite SPOT-VEGETATION normalized difference vegetation index (NDVI) and normalized difference water index (NDWI) data from 1998 to 2007 were used for analyzing vegetation change of the ecotone in the west of the Northeast China Plain. The yearly and monthly maximal values,anomalies and change rates of NDVI and NDWI were calculated to reveal the interannual and seasonal changes in vegetation cover and vegetation water content. Linear regression method was adopted to characterize the trends in vegetation change. The yearly maximal NDVI decreased from 0.41 in 1998 to 0.37 in 2007,implying the decreasing trend of vegetation activity. There was a significant decrease of maximal NDVI in spring and summer over the study period,while an increase trend was observed in autumn. The vegetation-improved regions and vegetation-degraded regions occupied 17.03% and 20.30% of the study area,respectively. The maximal NDWI over growing season dropped by 0.027 in 1998–2007,and about 15.15% of the study area showed a decreasing trend of water content. Vegetation water stress in autumn was better than that in spring. Vegetation cover and water content variations were sensitive to annual precipitation,autumn precipitation and summer temperature. The vegetation degradation trend in this ecotone might be induced by the warm-drying climate especially continuous spring and summer drought in the recent ten years.展开更多
The development of high‐performance nonprecious metal catalysts(NPMCs)to supersede Pt‐based catalysts for the oxygen reduction reaction(ORR)in polymer electrolyte membrane fuel cells is highly desirable but remains ...The development of high‐performance nonprecious metal catalysts(NPMCs)to supersede Pt‐based catalysts for the oxygen reduction reaction(ORR)in polymer electrolyte membrane fuel cells is highly desirable but remains challenging.In this paper,we present a pyrolysis strategy for spatial confinement and active‐site fixation using iron phthalocyanine(FePc),phthalocyanine(Pc)and Zn salts as precursors.In the obtained carbon‐based NPMC with a hierarchically porous nanostructure of thin‐layered carbon nanosheets,nearly 100%of the total Fe species are Fe^(Ⅱ)‐N_(4) active sites.In contrast,pyrolyzing FePc alone forms Fe‐based nanoparticles embedded in amorphous carbon with only 5.9%Fe^(Ⅱ)‐N_(4) active sites.Both experimental characterization and density functional theory calculations reveal that spatial confinement through the staggeredπ–πstacking of Pc macrocycles effectively prevents the demetallation of Fe atoms and the formation of Fe‐based nanoparticles via aggregation.Furthermore,Zn‐induced microporous defects allow the fixation of Fe^(Ⅱ)‐N_(4) active sites.The synergistic effect of staggered stacking confinement and microporous defect fixation results in a high density of atomic Fe^(Ⅱ)‐N_(4) active sites that can enhance the ORR.The optimal Fe^(Ⅱ)‐N_(4)‐C electro‐catalyst outperforms a commercial Pt/C catalyst in terms of half‐wave potential,methanol toler‐ance,and long‐term stability in alkaline media.This modulation strategy can greatly advance efforts to develop high‐performance NPMCs.展开更多
In lacustrine sediments,aragonite is a widespread mineral,whereas monohydrocalcite is a rare carbonate mineral. In the cold and high-attitude Xizang (Tibetan) Plateau,where aragonite has been commonly found in lacustr...In lacustrine sediments,aragonite is a widespread mineral,whereas monohydrocalcite is a rare carbonate mineral. In the cold and high-attitude Xizang (Tibetan) Plateau,where aragonite has been commonly found in lacustrine sediments,there is no aragonite,but low-Mg calcite,monohydrocalcite and trace dolomite. The lake receives solutes primarily from surface runoffs and remains fairly constant water chemistry for a long time. The total CaCO3 percentage in sediments could be controlled by evaporation and inflow of detrital materials. The absence of aragonite is unusual when compared to other lacustrine sediments from the Tibetan Plateau. This could be due to low Ca/Mg ratio,low salinity,low Mg and Ca concentration. Monohydrocalcite might precipitate from the lake water mediated by biological activities. Low-Mg calcite originated from minor ostracoda shell and the precipitation of lake water with biological activities.展开更多
In order to better understand the tectonic evolution of the Qaidam Basin. The authors carried out a paleomagnetic study on 39 samples of 7 sites from Hongsanhan section, northwest Qaidam Basin. Stepwise thermo-demagne...In order to better understand the tectonic evolution of the Qaidam Basin. The authors carried out a paleomagnetic study on 39 samples of 7 sites from Hongsanhan section, northwest Qaidam Basin. Stepwise thermo-demagnefizafion isolated a high-temperature component (HTC), which passes the fold and reversal tests at 95 % confidence level. It suggests that the HTC should be primary. Unblocking temperature (about 685℃ ) and the experiment of isothermal remanence indicate that hematite is the mainly carrier of the remanence. A tilt-corrected mean direction is: Ds= 7.1°, Is= 38.5°, α95 = 7.4°. Corresponding to a palaeopole at, φ= 250. 1°E, λ= 72.0°N, A95 = 6.8°, Compared with the reference APWP of Eurasia, the sampling area occurred a non-significant rotation (3.4° ± 5.5°) relative to Eurasia since Eocene due to the affect of left-lateral Altyn fault, Based on the paleomagnetic results of early Cretaceous and Teritary within the Qaidam block, we can obtained the mean clockwise rotations from the samples deposited from 160 Ma to 45 Ma is 24.5° ± 9.0°, and from 38 Ma to present is - 0.5° ± 7.5° relative to present geomagnetism respectively. During the Mid Eocene (45 -38 Ma) rotation phase, there should existing an important early tectonic event in northern part of the present-day Tibetan Plateau, which probably represents one of large-scale strike-slip events of the Altyn strike-slip fault.展开更多
An abundance of the phenomena of tectonic deformation and paleoseismic events of different times and their recurrent interval, as well as coseismic vertical displacements is exposed in Jiuxian trenches across the Nank...An abundance of the phenomena of tectonic deformation and paleoseismic events of different times and their recurrent interval, as well as coseismic vertical displacements is exposed in Jiuxian trenches across the Nankou-Sunhe fault zone in Changping County. The research result shows three paleoearthquakes occurring during the Holocene. They were dated as 10643 ± 250 a B.P.—9706 ± 1235 a B.P., 7894±150 a B.P.—7640 ± 650 a B.P, and 3987+100 a B.P.—3670 ± 310 a B.P, respectively. The coseismic vertical displacements are 1.0 m, 2.0 m, and 2.0 m, respectively. From a statistical formula of relation between historic earthquake magnitudes and surface seismic dislocations in North China, the magnitudes of these paleoearthquakes are inferred to be in a range fromM 7.7 toM 7.9. The research shows that the Holocene fault activity in the plain can be traced in the trenches according to the micro-geomorphic features. Many micro-structural phenomena are also found in these trenches. Identification of the paleoearthquakes in the Nankou-Sunhe fault zone during the Holocene time is of significance for assessment of future seismic risk in Beijing area.展开更多
The quasi-ferrite model is proposed and an appropriate PBE exchange functional with the spin density functional theory (SDFT) is selected for the calculation of the relation between magnetic moment and residual stre...The quasi-ferrite model is proposed and an appropriate PBE exchange functional with the spin density functional theory (SDFT) is selected for the calculation of the relation between magnetic moment and residual stress in ferrite using a quantum mechanics code. The relationship between ferrite magnetism and the carbon content is determined, and then a ferrite interstitial solid solution (ISS) model in a low carbon concentration state is replaced with an a-Fe model in the case of majority magnetic calculation. The band structure of the loaded α-Fe is compared with that of the unloaded a-Fe. The comparison shows that the energy of Fe atomic 3d orbital changes a little, while the energy of electron orbital of iron core below 3d almost keeps un- changed. The relationship between the magnetic moment and the stress appears intermittent due to the Bragg total reflection. The change in the magnetic moment due to lattice mismatch is much larger than that caused by mechanical loading.展开更多
The kinematic characteristics of the Sanguankou-Niushoushan fault(SGK-NSSF) are of great significance to the understanding of the extension of the arc tectonic belt in the northeastern margin of the Tibet Plateau. U...The kinematic characteristics of the Sanguankou-Niushoushan fault(SGK-NSSF) are of great significance to the understanding of the extension of the arc tectonic belt in the northeastern margin of the Tibet Plateau. Using field surveys and various data collection methods, including large-scale geological mapping, measurement of typical topographies, and dating of sedimentary strata, it was determined that the SGK-NSSF exhibits obvious dextral strike-slip characteristics and thus is not a sinistral strike-slip fault, as believed by previous researchers. The results of this study show that the geological boundaries for the Paleozoic, Mesozoic, and Cenozoic eras were all dextrally dislocated by the fault, with the faulted displacements being similar. The maximum strike-slip displacement of the fault, after elimination of topographic effects, was found to be 961±6 m. The Sanguankou fault at the northern section exhibits obvious characteristics of more recent activities, with a series of small gullies having undergone synchronized dextral writhing after traversing the fault. The average horizontal slip rate of the fault since the late Quaternary was determined to be approximately 0.35 mm/a. The pre-existing fold structures formed during the late Pliocene were dislocated by the fault and became ex situ, indicating that dextral strike-slip of the fault could not have occurred prior to the late Pliocene. The maximum displacements and average slip rates were used to estimate the onset time of the dextral strike-slip activities of the fault as being after 2.7 Ma. In this study, the understanding of previous researchers concerning the extension in the northeastern margin of the Tibet Plateau was combined with analyses of the successive relationships between fold deformations and fault activities. This led to the finding that the extension in the northeastern margin of the Tibet Plateau reached the vicinity of the SGK-NSSF during the late Pliocene(~2.7 Ma), causing regional uplift and fold deformations of the strata there. During the early Quaternary, the northeastern compression of the Tibet Plateau and the counterclockwise rotation of the Ordos block collectively resulted in the dextral strike-slip activities of the SGK-NSSF. This then formed the foremost margin of the arc tectonic belt extension in the northeastern margin of the Tibet Plateau.展开更多
基金Project(ZL1405)supported by the Talent Project of Lingnan Normal University,China
文摘The molecular dynamics (MD) simulation and the modified analytical embedded-atom method (MAEAM) were used to study the influence of a He atom on the movement of the(a/2)?110?{111} edge dislocation in Ni. First, the calculated Burgers vector distribution shows that the equilibrium dissociation distance (Ded) and the stacking fault energy (Esf) between two partial edge dislocations are about 25.95 ? and 108 mJ/m2, respectively. Then, the obtained formation energies (Ef) of a He atom at some different sites demonstrate that the He atom is attracted and repelled in the tension and compression regions, respectively. And the He?dislocation interaction reveals that an interstitial He atom plays a more significant role in the dislocation movement than a substitutional He atom. Finally, it is found that the movement of an interstitial He atom is apparent as the first partial dislocation bypasses and the edge dislocation offers fast-diffusion path for the migration of a He atom.
基金Project(50871065) supported by the National Natural Science Foundation of ChinaProjects(08DJ1400402,09JC1407200,10DZ2290904) supported by the Science and Technology Committee of Shanghai Municipality,China
文摘The first-principles method based on the projector augmented wave method within the generalized gradient approximation was employed to calculate the superlattice intrinsic stacking fault(SISF) and complex stacking fault(CSF) energies of the binary Ni3Al alloys with different Al contents and the ternary Ni3Al intermetallic alloys with addition of alloying elements,such as Pd,Pt,Ti,Mo,Ta,W and Re.The results show that the energies of SISF and CSF increase significantly with increase of Al contents in Ni3Al.Addition of Pd and Pt occupying the Ni sublattices does not change the SISF and CSF energies of Ni3Al markedly in comparison with the Ni-23.75Al alloy.While addition of alloying elements,such as Ti,Mo,Ta,W and Re,occupying the Al sublattices dramatically increases the SISF and CSF energies of Ni3Al.The results suggest that the energies of SISF and CSF are dependent both on the Al contents and on the site occupancy of the ternary alloying element in Ni3Al intermetallic alloys.
基金Under the auspices of Major State Basic Research Development Program of China (973 Program) (No. 2009CB426305)National Natural Science Foundation of China (No. 30370267) "Eleventh Five-year" Science and Technology In-novation Platform Foster Program of Northeast Normal University (No. 106111065202)
文摘Multi-temporal series of satellite SPOT-VEGETATION normalized difference vegetation index (NDVI) and normalized difference water index (NDWI) data from 1998 to 2007 were used for analyzing vegetation change of the ecotone in the west of the Northeast China Plain. The yearly and monthly maximal values,anomalies and change rates of NDVI and NDWI were calculated to reveal the interannual and seasonal changes in vegetation cover and vegetation water content. Linear regression method was adopted to characterize the trends in vegetation change. The yearly maximal NDVI decreased from 0.41 in 1998 to 0.37 in 2007,implying the decreasing trend of vegetation activity. There was a significant decrease of maximal NDVI in spring and summer over the study period,while an increase trend was observed in autumn. The vegetation-improved regions and vegetation-degraded regions occupied 17.03% and 20.30% of the study area,respectively. The maximal NDWI over growing season dropped by 0.027 in 1998–2007,and about 15.15% of the study area showed a decreasing trend of water content. Vegetation water stress in autumn was better than that in spring. Vegetation cover and water content variations were sensitive to annual precipitation,autumn precipitation and summer temperature. The vegetation degradation trend in this ecotone might be induced by the warm-drying climate especially continuous spring and summer drought in the recent ten years.
文摘The development of high‐performance nonprecious metal catalysts(NPMCs)to supersede Pt‐based catalysts for the oxygen reduction reaction(ORR)in polymer electrolyte membrane fuel cells is highly desirable but remains challenging.In this paper,we present a pyrolysis strategy for spatial confinement and active‐site fixation using iron phthalocyanine(FePc),phthalocyanine(Pc)and Zn salts as precursors.In the obtained carbon‐based NPMC with a hierarchically porous nanostructure of thin‐layered carbon nanosheets,nearly 100%of the total Fe species are Fe^(Ⅱ)‐N_(4) active sites.In contrast,pyrolyzing FePc alone forms Fe‐based nanoparticles embedded in amorphous carbon with only 5.9%Fe^(Ⅱ)‐N_(4) active sites.Both experimental characterization and density functional theory calculations reveal that spatial confinement through the staggeredπ–πstacking of Pc macrocycles effectively prevents the demetallation of Fe atoms and the formation of Fe‐based nanoparticles via aggregation.Furthermore,Zn‐induced microporous defects allow the fixation of Fe^(Ⅱ)‐N_(4) active sites.The synergistic effect of staggered stacking confinement and microporous defect fixation results in a high density of atomic Fe^(Ⅱ)‐N_(4) active sites that can enhance the ORR.The optimal Fe^(Ⅱ)‐N_(4)‐C electro‐catalyst outperforms a commercial Pt/C catalyst in terms of half‐wave potential,methanol toler‐ance,and long‐term stability in alkaline media.This modulation strategy can greatly advance efforts to develop high‐performance NPMCs.
基金supported by the National Basic Research Program of China (2005CB422000)the National Natural Science Foundation of China (40801075, 40830743, 40701194, 40671023, and 40730101)
文摘In lacustrine sediments,aragonite is a widespread mineral,whereas monohydrocalcite is a rare carbonate mineral. In the cold and high-attitude Xizang (Tibetan) Plateau,where aragonite has been commonly found in lacustrine sediments,there is no aragonite,but low-Mg calcite,monohydrocalcite and trace dolomite. The lake receives solutes primarily from surface runoffs and remains fairly constant water chemistry for a long time. The total CaCO3 percentage in sediments could be controlled by evaporation and inflow of detrital materials. The absence of aragonite is unusual when compared to other lacustrine sediments from the Tibetan Plateau. This could be due to low Ca/Mg ratio,low salinity,low Mg and Ca concentration. Monohydrocalcite might precipitate from the lake water mediated by biological activities. Low-Mg calcite originated from minor ostracoda shell and the precipitation of lake water with biological activities.
基金Supported by the National Natural Science Foundation of China No .40572135 and Specialized Research Fundfor the Doctoral Programof Higher Education No .20040183055 .
文摘In order to better understand the tectonic evolution of the Qaidam Basin. The authors carried out a paleomagnetic study on 39 samples of 7 sites from Hongsanhan section, northwest Qaidam Basin. Stepwise thermo-demagnefizafion isolated a high-temperature component (HTC), which passes the fold and reversal tests at 95 % confidence level. It suggests that the HTC should be primary. Unblocking temperature (about 685℃ ) and the experiment of isothermal remanence indicate that hematite is the mainly carrier of the remanence. A tilt-corrected mean direction is: Ds= 7.1°, Is= 38.5°, α95 = 7.4°. Corresponding to a palaeopole at, φ= 250. 1°E, λ= 72.0°N, A95 = 6.8°, Compared with the reference APWP of Eurasia, the sampling area occurred a non-significant rotation (3.4° ± 5.5°) relative to Eurasia since Eocene due to the affect of left-lateral Altyn fault, Based on the paleomagnetic results of early Cretaceous and Teritary within the Qaidam block, we can obtained the mean clockwise rotations from the samples deposited from 160 Ma to 45 Ma is 24.5° ± 9.0°, and from 38 Ma to present is - 0.5° ± 7.5° relative to present geomagnetism respectively. During the Mid Eocene (45 -38 Ma) rotation phase, there should existing an important early tectonic event in northern part of the present-day Tibetan Plateau, which probably represents one of large-scale strike-slip events of the Altyn strike-slip fault.
基金The important item of the Ninth Five-Year Program of China Seismological Bureau. Contribution No.2001A0002, Institute of Crustal Dynamics, China Seismological Bureau.This work was one of the key projects supported by the Ninth Five-Year Program of China
文摘An abundance of the phenomena of tectonic deformation and paleoseismic events of different times and their recurrent interval, as well as coseismic vertical displacements is exposed in Jiuxian trenches across the Nankou-Sunhe fault zone in Changping County. The research result shows three paleoearthquakes occurring during the Holocene. They were dated as 10643 ± 250 a B.P.—9706 ± 1235 a B.P., 7894±150 a B.P.—7640 ± 650 a B.P, and 3987+100 a B.P.—3670 ± 310 a B.P, respectively. The coseismic vertical displacements are 1.0 m, 2.0 m, and 2.0 m, respectively. From a statistical formula of relation between historic earthquake magnitudes and surface seismic dislocations in North China, the magnitudes of these paleoearthquakes are inferred to be in a range fromM 7.7 toM 7.9. The research shows that the Holocene fault activity in the plain can be traced in the trenches according to the micro-geomorphic features. Many micro-structural phenomena are also found in these trenches. Identification of the paleoearthquakes in the Nankou-Sunhe fault zone during the Holocene time is of significance for assessment of future seismic risk in Beijing area.
基金supported by the National Natural Science Foundation of China(Grant Nos.11332013 and 11272364)
文摘The quasi-ferrite model is proposed and an appropriate PBE exchange functional with the spin density functional theory (SDFT) is selected for the calculation of the relation between magnetic moment and residual stress in ferrite using a quantum mechanics code. The relationship between ferrite magnetism and the carbon content is determined, and then a ferrite interstitial solid solution (ISS) model in a low carbon concentration state is replaced with an a-Fe model in the case of majority magnetic calculation. The band structure of the loaded α-Fe is compared with that of the unloaded a-Fe. The comparison shows that the energy of Fe atomic 3d orbital changes a little, while the energy of electron orbital of iron core below 3d almost keeps un- changed. The relationship between the magnetic moment and the stress appears intermittent due to the Bragg total reflection. The change in the magnetic moment due to lattice mismatch is much larger than that caused by mechanical loading.
基金supported by the Fundamental Research Funds in Institute of Geology, China Earthquake Administration (Grant No. IGCEA1220)Special Project on Earthquake Research (Grant No. 201308012)+1 种基金National Natural Science Foundation of China (Grant Nos. 41202158, 41372220 & 41590861)Science for Earthquake Resilience (Grant No. XH14052)
文摘The kinematic characteristics of the Sanguankou-Niushoushan fault(SGK-NSSF) are of great significance to the understanding of the extension of the arc tectonic belt in the northeastern margin of the Tibet Plateau. Using field surveys and various data collection methods, including large-scale geological mapping, measurement of typical topographies, and dating of sedimentary strata, it was determined that the SGK-NSSF exhibits obvious dextral strike-slip characteristics and thus is not a sinistral strike-slip fault, as believed by previous researchers. The results of this study show that the geological boundaries for the Paleozoic, Mesozoic, and Cenozoic eras were all dextrally dislocated by the fault, with the faulted displacements being similar. The maximum strike-slip displacement of the fault, after elimination of topographic effects, was found to be 961±6 m. The Sanguankou fault at the northern section exhibits obvious characteristics of more recent activities, with a series of small gullies having undergone synchronized dextral writhing after traversing the fault. The average horizontal slip rate of the fault since the late Quaternary was determined to be approximately 0.35 mm/a. The pre-existing fold structures formed during the late Pliocene were dislocated by the fault and became ex situ, indicating that dextral strike-slip of the fault could not have occurred prior to the late Pliocene. The maximum displacements and average slip rates were used to estimate the onset time of the dextral strike-slip activities of the fault as being after 2.7 Ma. In this study, the understanding of previous researchers concerning the extension in the northeastern margin of the Tibet Plateau was combined with analyses of the successive relationships between fold deformations and fault activities. This led to the finding that the extension in the northeastern margin of the Tibet Plateau reached the vicinity of the SGK-NSSF during the late Pliocene(~2.7 Ma), causing regional uplift and fold deformations of the strata there. During the early Quaternary, the northeastern compression of the Tibet Plateau and the counterclockwise rotation of the Ordos block collectively resulted in the dextral strike-slip activities of the SGK-NSSF. This then formed the foremost margin of the arc tectonic belt extension in the northeastern margin of the Tibet Plateau.