【摘 要】
：
We obtained the reaction mechanism of cerium with oxygen by means of density functional theory (DFT) under the explosive or detonation situation. The energy level order of cerium was calculated and the potential energy profile was plotted. The properties
【机 构】
：
Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621999, C
【出 处】
：
武汉理工大学学报（材料科学版）（英文版）
论文部分内容阅读
We obtained the reaction mechanism of cerium with oxygen by means of density functional theory (DFT) under the explosive or detonation situation. The energy level order of cerium was calculated and the potential energy profile was plotted. The properties of the bonds of all special structures in the reaction path were analyzed using the method of the electron localization function (ELF). The results indicate that the final reaction pathway can be expressed as Ce+O2→ FC→TS→IM→O-Ce-O, and the formation of Ce2O3 has not been found. In addition, the ELF diagram of the final product CeO2 shows that Ce bonds with both O atoms and the bond angles increase significantly.
其他文献
(ZrMg)xY2-2xMo3O12 (x=0.0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, and 1) ceramics have been synthesized to obtain less hygroscopicity and negative thermal expansion. With increasing the substitution of (ZrMg)6+ (ion radius 7.2 ×10-11 m) for Y3+ (ion
Polyaniline (PANI)/Ce(NO3)3 composite with short fiber-like shape was synthesized successfully in a poly (2-arcylamido-2-methylpropane sulfonic acid) aqueous solution.A comparison of SEM images found that short fiber-like composites can be obtained by con
A novel solid-gas reaction preparation technology was used to adjust the composition and microstructure of the composite crystal materials by changing the preparation parameters. Compared with the commonly used sol-gel method, acid base neutralization sed
The formation and growth behavior of intermetallic compound (IMC) layers after introducing an electroless Ni-W-P metallization into the Sn-3.0Ag-0.5Cu (SAC305) solder joint during soldering and aging were investigated.The soldering was performed at 250 ℃
The Z-type ferrites of nominal composition Ba3Co2Fe24O41+x wt％ Bi2O3, where x=0.25, 0.5, 1.0, 1.5, 2.0, were prepared by conventional ceramic processes. The influence of Bi2O3 content on the bulk densities, microstructures, magnetic and dielectric propert
A novel fiber optic sensor based on optical composite oxygen-sensitive film was developed for determination of 2,4-dichlorophenol (DCP). The optical composite oxygen-sensitive film consists of tris(2,2\'-bipyridyl) dichloro ruthenium(II) hexahydrate (Ru
The microstructure and texture evolution of Fe-33Mn-3Si-3Ai twinning induced plasticity (TWIP) steel were studied by the scanning electron microscope (SEM) and X-ray diffraction (XRD) at room temperature.After quasi-static tensile,the texture evolution of
Different failure modes and morphologies were found in the chemical vapor infiltration (CVI) 2D C/SiC torque tubes with different thickness. To characterize the density and porosity of the ceramic matrix composite (CMC) torque tube, a CT test was conducte
A novel low temperature co-fired ceramic (LTCC) material was fabricated by zinc titanate (ZnTiO3) ceramics doped with B2O3-BaO-SiO2-ZnO-Li2O (BBSZL) glass. The influences of BBSZL glass on wetting behavior, sintering activation energy, phase composition,
Amine-functionalized imidazolium-based poly(ionic liquid) brushes on mesoporous silica were synthesized via “grafting through” technique and were applied as model sorbents to understand physisorption and chemisorption of carbon dioxide molecules. The expe