The electronic structures of spinel MgAl 2 O 4 and MgOtunnel barrier materials were investigated using first-principles density functional theory calculations. Our results show that similar electronic structures are f...The electronic structures of spinel MgAl 2 O 4 and MgOtunnel barrier materials were investigated using first-principles density functional theory calculations. Our results show that similar electronic structures are found for the MgAl 2 O 4 and MgO tunneling barriers. The calculated direct energy gaps at the Γ-point are about 5.10 eV for MgAl 2 O 4 and 4.81 eV for MgO, respectively. Because of the similar feature in band structures from Γ high-symmetry point to F point ( band), the coherent tunneling effect might be expected to appear in MgAl 2 O 4-based MTJs like in MgO-based MTJs. The small difference of the surface free energies of Fe (2.9 J m 2 ) and MgAl 2 O 4 (2.27 J m 2 ) on the {100} orientation, and the smaller lattice mismatch between MgAl 2 O 4 and ferromagnetic electrodes than that between MgO and ferromagnetic electrodes, the spinel MgAl 2 O 4 can substitute MgO to fabricate the coherent tunneling and chemically stable magnetic tunnel junction structures, which will be applied in the next generation read heads or spintronic devices.展开更多
Near-normal incident infrared reflectivity spectra of （100） MgAl2O4 spinel single crystal have been measured at different temperatures in the frequency region between 50 and 6000 cm^-1. Eight infrared-active phonon ...Near-normal incident infrared reflectivity spectra of （100） MgAl2O4 spinel single crystal have been measured at different temperatures in the frequency region between 50 and 6000 cm^-1. Eight infrared-active phonon modes are identified, which are fitted with the factorized form of the dielectric function. The dielectric property and optical conductivity of the MgAl2O4 crystal are analysed. From TO/LO splitting, the effective Szigeti charges and Born effective charges at different temperatures are calculated for studying the ionicity and the effect of polarization. Based on the relationship between the （LO-TO）1 splitting, which represents the transverse and longitudinal frequencies splitting of the highest energy phonon band in the reflectivity spectrum, and the ionic-covalent parameter, the four main phonon modes are assigned. MgA1204 can be considered as a pure ionic crystal and its optical characters do not change with decreasing temperature, so it may be used as a suitable substrate for high-Tc superconducting thin films.展开更多
One of the central tasks in the field of heterogeneous catalysis is to establish structure‐function relationships for these catalysts,especially for precious metals dispersed on the sub‐nanometer scale.Here,we repor...One of the central tasks in the field of heterogeneous catalysis is to establish structure‐function relationships for these catalysts,especially for precious metals dispersed on the sub‐nanometer scale.Here,we report the preparation of MgAl2O4‐supported Pt nanoparticles,amorphous aggregates and single atoms,and evaluate their ability to catalyze the hydrogenation of benzaldehyde.The Pt species were characterized by N2adsorption,X‐ray diffraction(XRD),aberration‐corrected transmission electron microscopy(ACTEM),CO chemisorption and in situ Fourier transform infrared spectroscopy of the chemisorbed CO,as well as by inductively coupled plasma atomic emission spectroscopy.They existed as isolated or neighboring single atoms on the MgAl2O4support,and formed amorphous Pt aggregates and then nanocrystallites with increased Pt loading.On the MgAl2O4support,single Pt atoms were highly active in the selective catalytic hydrogenation of benzaldehyde to benzyl alcohol.The terrace atoms of the Pt particles were more active but less selective;this was presumably due to their ability to form bridged carbonyl adsorbates.The MgAl2O4‐supported single‐atom Pt catalyst is a novel catalyst with a high precious atom efficiency and excellent catalytic hydrogenation ability and selectivity.展开更多
A Y2O3 particle enhanced Ni/TiC composite coating was fabricated in-situ on a TC4 Ti alloy by laser surface cladding. The phase component, microstructure, composition distribution and properties of the composite layer...A Y2O3 particle enhanced Ni/TiC composite coating was fabricated in-situ on a TC4 Ti alloy by laser surface cladding. The phase component, microstructure, composition distribution and properties of the composite layer were investigated. The composite layer has graded microstructures and compositions, due to the fast melting followed by rapid solidification and cooling during laser cladding. The TiC powders are completely dissolved into the melted layer during melting and segregated as fine dendrites when solidified. The size of TiC dendrites decreases with increasing depth. Y2O3 fine particles distribute in the whole clad layer. The Y2O3 particle enhanced Ni/TiC composite layer has a quite uniform hardness along depth with a maximum value of HV1380, which is 4 times higher than the initial hardness. The wear resistance of the Ti alloy is significantly improved after laser cladding due to the high hardness of the composite coating.展开更多
基金supported by the National Natural Science Foundation of China (Nos. 50831002, 50971025, 11174031,51071022)Program for Changjiang Scholars and Innovative Research Team in University, Beijing Nova Program (No.2011031)+1 种基金Beijing Natural Science Foundation (No.2102032)the National Basic Research Program of China(No. 2012CB932702)
文摘The electronic structures of spinel MgAl 2 O 4 and MgOtunnel barrier materials were investigated using first-principles density functional theory calculations. Our results show that similar electronic structures are found for the MgAl 2 O 4 and MgO tunneling barriers. The calculated direct energy gaps at the Γ-point are about 5.10 eV for MgAl 2 O 4 and 4.81 eV for MgO, respectively. Because of the similar feature in band structures from Γ high-symmetry point to F point ( band), the coherent tunneling effect might be expected to appear in MgAl 2 O 4-based MTJs like in MgO-based MTJs. The small difference of the surface free energies of Fe (2.9 J m 2 ) and MgAl 2 O 4 (2.27 J m 2 ) on the {100} orientation, and the smaller lattice mismatch between MgAl 2 O 4 and ferromagnetic electrodes than that between MgO and ferromagnetic electrodes, the spinel MgAl 2 O 4 can substitute MgO to fabricate the coherent tunneling and chemically stable magnetic tunnel junction structures, which will be applied in the next generation read heads or spintronic devices.
基金Project supported by the National Natural Science Foundation of China （Grant No 10474128） and Chinese Academy of Sciences.
文摘Near-normal incident infrared reflectivity spectra of （100） MgAl2O4 spinel single crystal have been measured at different temperatures in the frequency region between 50 and 6000 cm^-1. Eight infrared-active phonon modes are identified, which are fitted with the factorized form of the dielectric function. The dielectric property and optical conductivity of the MgAl2O4 crystal are analysed. From TO/LO splitting, the effective Szigeti charges and Born effective charges at different temperatures are calculated for studying the ionicity and the effect of polarization. Based on the relationship between the （LO-TO）1 splitting, which represents the transverse and longitudinal frequencies splitting of the highest energy phonon band in the reflectivity spectrum, and the ionic-covalent parameter, the four main phonon modes are assigned. MgA1204 can be considered as a pure ionic crystal and its optical characters do not change with decreasing temperature, so it may be used as a suitable substrate for high-Tc superconducting thin films.
基金supported by the National Natural Science Foundation of China(21403213,21673226,21376236,U1462121)the"Hundred Talents Programme"of the Chinese Academy of Sciences+3 种基金the"Strategic Priority Research Program"of the Chinese Academy of Sciences(XDB17020100)National Key R&D Program of China(2016YFA0202801)Department of Science and Technology of Liaoning province under contract of 2015020086-101the Natural Science Foundation of Hunan Province(2016JJ2128)~~
文摘One of the central tasks in the field of heterogeneous catalysis is to establish structure‐function relationships for these catalysts,especially for precious metals dispersed on the sub‐nanometer scale.Here,we report the preparation of MgAl2O4‐supported Pt nanoparticles,amorphous aggregates and single atoms,and evaluate their ability to catalyze the hydrogenation of benzaldehyde.The Pt species were characterized by N2adsorption,X‐ray diffraction(XRD),aberration‐corrected transmission electron microscopy(ACTEM),CO chemisorption and in situ Fourier transform infrared spectroscopy of the chemisorbed CO,as well as by inductively coupled plasma atomic emission spectroscopy.They existed as isolated or neighboring single atoms on the MgAl2O4support,and formed amorphous Pt aggregates and then nanocrystallites with increased Pt loading.On the MgAl2O4support,single Pt atoms were highly active in the selective catalytic hydrogenation of benzaldehyde to benzyl alcohol.The terrace atoms of the Pt particles were more active but less selective;this was presumably due to their ability to form bridged carbonyl adsorbates.The MgAl2O4‐supported single‐atom Pt catalyst is a novel catalyst with a high precious atom efficiency and excellent catalytic hydrogenation ability and selectivity.
基金Projects (51101096, 51002093) supported by the National Natural Science Foundation of ChinaProject (1052nm05000) supported by Special Foundation of the Shanghai Science and Technology Commission for Nano-Materials ResearchProject (J51042) supported by Leading Academic Discipline Project of the Shanghai Education Commission, China
文摘A Y2O3 particle enhanced Ni/TiC composite coating was fabricated in-situ on a TC4 Ti alloy by laser surface cladding. The phase component, microstructure, composition distribution and properties of the composite layer were investigated. The composite layer has graded microstructures and compositions, due to the fast melting followed by rapid solidification and cooling during laser cladding. The TiC powders are completely dissolved into the melted layer during melting and segregated as fine dendrites when solidified. The size of TiC dendrites decreases with increasing depth. Y2O3 fine particles distribute in the whole clad layer. The Y2O3 particle enhanced Ni/TiC composite layer has a quite uniform hardness along depth with a maximum value of HV1380, which is 4 times higher than the initial hardness. The wear resistance of the Ti alloy is significantly improved after laser cladding due to the high hardness of the composite coating.
