为了探讨纳米带横截面积和制造过程中可能引起的凸起结构对多层石墨烯纳米带法向热传导的影响,采用了能够反映纳米尺度下声子波属性和量子效应的原子格林函数方法来进行计算研究.结果表明,石墨烯纳米带单位面积法向热导与横截面积呈负相...为了探讨纳米带横截面积和制造过程中可能引起的凸起结构对多层石墨烯纳米带法向热传导的影响,采用了能够反映纳米尺度下声子波属性和量子效应的原子格林函数方法来进行计算研究.结果表明,石墨烯纳米带单位面积法向热导与横截面积呈负相关,并最终趋近于体态值100 M W/(m2·K).造成此现象的原因是随着横截面积的增大,增加的声子支主要位于高频区域,而相对于低频声子,高频声子在界面处的透射值较小.另外,声子局域态密度和透射函数的计算结果表明,凸起会改变热流的传递方向和降低热流传递的效率,从而减小法向热导.展开更多
The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigate...The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigated.Calculated results indicate that both Fe and Mn impurities narrow the band gap of sphalerite surface and lead to the Fermi level shifting to conduction band.Impurity levels composed of Fe 3d and Mn 3d orbital appearing in band gap are beneficial to electrons transfer from the valence band to the conduction band and promote the surface conductivity and the electrochemical activity.The results show that Fe and Mn impurities cannot be replaced by Cu atom,which reduces the exchange sites(Zn)for Cu atom,hence Fe-and Mn-bearing sphalerites are hard to be activated by copper.Cd impurity has little effect on electronic structure of sphalerite surface;however,Cd atom is easily replaced by Cu atom,and this is the reason why the Cd-bearing sphalerite can be easily floated.展开更多
The effects of temperature on atomic anti-site behaviors in L12-Ni3(AlFe) phases were studied using microscopic phase-field dynamic model in precipitation progress of Ni75Al20Fe5 alloy.The results show that with the i...The effects of temperature on atomic anti-site behaviors in L12-Ni3(AlFe) phases were studied using microscopic phase-field dynamic model in precipitation progress of Ni75Al20Fe5 alloy.The results show that with the increase of temperature,the formation of NiAl and AlNi anti-sites is much easier in Ni3(AlFe),and Ni and Al anti-site atoms show clearly stronger temperature-dependent than Fe anti-site atoms.The evolution progress of anti-site atoms is completed at the initial growth stage of L12-Ni3(AlFe) phases.The site occupation probabilities of Ni atoms on the sublattice A(NiNi,face centers sites of FCC),and Al and Fe atoms on the sublattice B(AlAl and FeAl,corners sites of FCC) all present the degressive tendency with the temperature increasing.Fe atoms mainly prefer to occupy the Al sublattice at the whole temperature range.展开更多
CeO2,Ce1–xZrxO2,and Ce1–xYxO2–δ(x=0.25,0.50,0.75,and 1.00)have been rapidly synthesized to estimate their catalytic behavior in decomposing CH3SH.The role of oxygen vacancies,and the relationship between the oxyge...CeO2,Ce1–xZrxO2,and Ce1–xYxO2–δ(x=0.25,0.50,0.75,and 1.00)have been rapidly synthesized to estimate their catalytic behavior in decomposing CH3SH.The role of oxygen vacancies,and the relationship between the oxygen species and catalytic properties of CeO2 and Zr‐doped and Y‐doped ceria‐based materials are investigated in detail.Combining the observed catalytic performance with the characterization results,it can be deemed that surface lattice oxygen plays a critical role in methanethiol catalytic conversion over cerium oxides.Ce0.75Zr0.25O2 shows higher catalytic activity for CH3SH decomposition due to the large amount of surface lattice oxygen,readily available oxygen species,and excellent redox properties.Ce0.75Y0.25O2–δdisplays better catalytic stability owing to the greater number of oxygen vacancies that would promote bulk lattice oxygen migration to the surface of the catalyst in order to replenish surface lattice oxygen.In addition,the results show that the difference in chemical valence between Ce and the heteroatoms would strongly influence the amount of surface lattice oxygen as well as the mobility of bulk‐phase oxygen in these catalysts,thus affecting their activity and stability.展开更多
Eye observation was used to evaluate the segregation degree of asphalt pavement, which was not much creditable. To the asphalt pavement, road surface texture measuring method which has appeared recently can identify g...Eye observation was used to evaluate the segregation degree of asphalt pavement, which was not much creditable. To the asphalt pavement, road surface texture measuring method which has appeared recently can identify gradational segregation; but it can’t reflect the influence of the temperature segregation. However, using infrared temperature detector to evaluate the segregation must be taken during paving, which brings much inconvenience. In this paper, measuring the air voids distribution using non-nuclear density gauge to evaluate asphalt pavement segregation was introduced. Result shows that this method can directly reflect the comprehensive results of the two types of segregation in a high efficient and accurate way. Moreover, using the sketch map of segregation area can help to analyze the segregation reason visually.展开更多
基金Supported by NSF of Hebei Education Department(ZH2012082)NSF of Hebei Province(A2012408003+4 种基金A2013408009)the Foundation of Langfang Teachers’ College(LSBS201206LSZQ201202LSZY201003Association Scheme and Its Related Theory of Combination in 2013)
文摘为了探讨纳米带横截面积和制造过程中可能引起的凸起结构对多层石墨烯纳米带法向热传导的影响,采用了能够反映纳米尺度下声子波属性和量子效应的原子格林函数方法来进行计算研究.结果表明,石墨烯纳米带单位面积法向热导与横截面积呈负相关,并最终趋近于体态值100 M W/(m2·K).造成此现象的原因是随着横截面积的增大,增加的声子支主要位于高频区域,而相对于低频声子,高频声子在界面处的透射值较小.另外,声子局域态密度和透射函数的计算结果表明,凸起会改变热流的传递方向和降低热流传递的效率,从而减小法向热导.
基金Project(50864001) supported by the National Natural Science Foundation of China
文摘The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigated.Calculated results indicate that both Fe and Mn impurities narrow the band gap of sphalerite surface and lead to the Fermi level shifting to conduction band.Impurity levels composed of Fe 3d and Mn 3d orbital appearing in band gap are beneficial to electrons transfer from the valence band to the conduction band and promote the surface conductivity and the electrochemical activity.The results show that Fe and Mn impurities cannot be replaced by Cu atom,which reduces the exchange sites(Zn)for Cu atom,hence Fe-and Mn-bearing sphalerites are hard to be activated by copper.Cd impurity has little effect on electronic structure of sphalerite surface;however,Cd atom is easily replaced by Cu atom,and this is the reason why the Cd-bearing sphalerite can be easily floated.
基金Project(50671084) supported by the National Natural Science Foundation of ChinaProject(2009021028) supported by Science and Technique Foundation for Young Scholars of Shanxi Province, ChinaProject(20100470125) supported by National Science Foundation for Post-doctoral Scientists of China
文摘The effects of temperature on atomic anti-site behaviors in L12-Ni3(AlFe) phases were studied using microscopic phase-field dynamic model in precipitation progress of Ni75Al20Fe5 alloy.The results show that with the increase of temperature,the formation of NiAl and AlNi anti-sites is much easier in Ni3(AlFe),and Ni and Al anti-site atoms show clearly stronger temperature-dependent than Fe anti-site atoms.The evolution progress of anti-site atoms is completed at the initial growth stage of L12-Ni3(AlFe) phases.The site occupation probabilities of Ni atoms on the sublattice A(NiNi,face centers sites of FCC),and Al and Fe atoms on the sublattice B(AlAl and FeAl,corners sites of FCC) all present the degressive tendency with the temperature increasing.Fe atoms mainly prefer to occupy the Al sublattice at the whole temperature range.
基金supported by the National Natural Science Foundation of China (21667016, 21267011, U1402233)~~
文摘CeO2,Ce1–xZrxO2,and Ce1–xYxO2–δ(x=0.25,0.50,0.75,and 1.00)have been rapidly synthesized to estimate their catalytic behavior in decomposing CH3SH.The role of oxygen vacancies,and the relationship between the oxygen species and catalytic properties of CeO2 and Zr‐doped and Y‐doped ceria‐based materials are investigated in detail.Combining the observed catalytic performance with the characterization results,it can be deemed that surface lattice oxygen plays a critical role in methanethiol catalytic conversion over cerium oxides.Ce0.75Zr0.25O2 shows higher catalytic activity for CH3SH decomposition due to the large amount of surface lattice oxygen,readily available oxygen species,and excellent redox properties.Ce0.75Y0.25O2–δdisplays better catalytic stability owing to the greater number of oxygen vacancies that would promote bulk lattice oxygen migration to the surface of the catalyst in order to replenish surface lattice oxygen.In addition,the results show that the difference in chemical valence between Ce and the heteroatoms would strongly influence the amount of surface lattice oxygen as well as the mobility of bulk‐phase oxygen in these catalysts,thus affecting their activity and stability.
文摘Eye observation was used to evaluate the segregation degree of asphalt pavement, which was not much creditable. To the asphalt pavement, road surface texture measuring method which has appeared recently can identify gradational segregation; but it can’t reflect the influence of the temperature segregation. However, using infrared temperature detector to evaluate the segregation must be taken during paving, which brings much inconvenience. In this paper, measuring the air voids distribution using non-nuclear density gauge to evaluate asphalt pavement segregation was introduced. Result shows that this method can directly reflect the comprehensive results of the two types of segregation in a high efficient and accurate way. Moreover, using the sketch map of segregation area can help to analyze the segregation reason visually.
