118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic const...118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.展开更多
Neogene eolian successions are one of the most important terrestrial palaeoenvironmental archives in East Asia.However, they have received far less attention than Quaternary loess deposits, especially in the case of l...Neogene eolian successions are one of the most important terrestrial palaeoenvironmental archives in East Asia.However, they have received far less attention than Quaternary loess deposits, especially in the case of lipid biomarker analysis.In order to obtain a better insight into the early-middle Miocene palaeoenvironment, we conducted a study of n-alkane biomarkers from sediments of the QA-I section(Qinan) in the western Chinese Loess Plateau, and compared the results with those of previous n-alkane analyses of eolian and aquatic sediments of varying age. Our principal results are as follows:(1) All QA-I samples contain n-alkanes ranging from C_(14) to C_(35), among which the relative content of short-chain n-alkanes(C_(14)–C_(20)) from microorganisms is significantly greater than that of long-chain n-alkanes(C_(26)–C_(35)) from the waxes of terrestrial higher plants;the main peak is at C_(16)–C_(18). All samples have a relatively lower abundance of medium-chain n-alkanes(C_(21)–C_(25)) than that of long-and short-chain n-alkanes, similar to strongly weathered palaeosols in Quaternary loess and Late Miocene-Pliocene Hipparion Red-Earth; however, this distribution is significantly different from that in weakly-weathered loess of Quaternary loess and Late Miocene-Pliocene Hipparion Red-Earth, as well as from aquatic sediments.(2) Despite some odd-over-even carbon predominance of long-chain n-alkanes in the QA-I samples, the carbon preference index(CPI) values are significantly lower than those of most of the weakly-weathered sediments. Our results show that strong weathering and microbial processes have significantly altered the n-alkanes in the Miocene eolian deposits in Qinan, and led to a significant oxidation and degradation of long-chain n-alkanes and the predominance of short-chain n-alkanes from bacteria. Therefore, the contribution of microorganism to total organic carbon(TOC) and its resulting in carbon isotopic composition should be carefully assessed in future studies.展开更多
基金Projects (50971072,51131003) support by the National Natural Science Foundation of ChinaProjects (2011CB606301,2012CB825700) supported by the Ministry of Science and Technology of ChinaProject supported by the Administration of Tsinghua University
文摘118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.
基金financially supported by National Natural Science Foundation of China (Grant Nos. 41430531, 41202249 & 41125011)the China Geological Survey (Grant No. 1212011121261)
文摘Neogene eolian successions are one of the most important terrestrial palaeoenvironmental archives in East Asia.However, they have received far less attention than Quaternary loess deposits, especially in the case of lipid biomarker analysis.In order to obtain a better insight into the early-middle Miocene palaeoenvironment, we conducted a study of n-alkane biomarkers from sediments of the QA-I section(Qinan) in the western Chinese Loess Plateau, and compared the results with those of previous n-alkane analyses of eolian and aquatic sediments of varying age. Our principal results are as follows:(1) All QA-I samples contain n-alkanes ranging from C_(14) to C_(35), among which the relative content of short-chain n-alkanes(C_(14)–C_(20)) from microorganisms is significantly greater than that of long-chain n-alkanes(C_(26)–C_(35)) from the waxes of terrestrial higher plants;the main peak is at C_(16)–C_(18). All samples have a relatively lower abundance of medium-chain n-alkanes(C_(21)–C_(25)) than that of long-and short-chain n-alkanes, similar to strongly weathered palaeosols in Quaternary loess and Late Miocene-Pliocene Hipparion Red-Earth; however, this distribution is significantly different from that in weakly-weathered loess of Quaternary loess and Late Miocene-Pliocene Hipparion Red-Earth, as well as from aquatic sediments.(2) Despite some odd-over-even carbon predominance of long-chain n-alkanes in the QA-I samples, the carbon preference index(CPI) values are significantly lower than those of most of the weakly-weathered sediments. Our results show that strong weathering and microbial processes have significantly altered the n-alkanes in the Miocene eolian deposits in Qinan, and led to a significant oxidation and degradation of long-chain n-alkanes and the predominance of short-chain n-alkanes from bacteria. Therefore, the contribution of microorganism to total organic carbon(TOC) and its resulting in carbon isotopic composition should be carefully assessed in future studies.
