X-ray diffraction study of K3NdSi7O17: a new framework silicate with a linear Si-O-Si bond.
Hydrothermal investigations in the high-silica region of the K(2)O-Nd(2)O(3)-SiO(2) system, carried out in a search for novel fast-ion conductors (FICs), yielded the new compound tripotassium neodymium heptasilicate, K(3)NdSi(7)O(17). Single-crystal X-ray methods revealed that K(3)NdSi(7)O(17) crystallizes in space group P3, has lattice constants a = 16.131 (2) and c = 7.7146 (19) A, Z = 4, and 22 atoms in the asymmetric unit. Refinement was carried out to a residual, R(F), of 0.0253 and a weighted residual, wR(F(2)), of 0.0702 using anisotropic displacement parameters for all atoms. The silicate anion forms an interrupted framework, within which both Nd octahedra and K polyhedra are situated. The structure is unusual in that it contains a symmetry-constrained Si-O-Si bond angle of 180 degrees. No isomorphs to K(3)NdSi(7)O(17) are known.
Atomic order and cluster energetics of a 17 wt% Si-based glass versus the liquid phase
Aerodynamic levitation of a multicomponent 17 wt% Si glass formed by rapid quenching of the melt phase was studied by high resolution x-ray diffraction (XRD) and reverse Monte Carlo (RMC) modelling. The main local atomic order features comprised interactions between Si, Fe and Mg polyhedra, the stereochemistry of which was on a par with the literature. Both the glass and the liquid state appeared to consist of the same fundamental Si–O, Fe–O and Mg–O clusters, with only the relative number of each varying between the two. Transition from liquid to glass involved a three-fold decrease in uncoordinated O (to within the first minimum of the total g(r)) and a marked increase of Fe–Si–Mg polyhedra bridging O. Octahedral Fe coordination was not suggested by the RMC data. All-electron open-shell density functional theory (DFT) calculations of the most prominent clusters suggested independence between the Fe oxidation state and its polyhedra O-coordination. Of secondary thermodynamic importance were indications of network-forming Fe2+ and Fe3+ distorted trigonal and tetrahedral polyhedra. In all occasions, the Fe ferrous and ferric states involved comparable binding energies within similar clusters which indicate a dynamic equilibrium between the two.
Simulation Analysis of Local Heat Treatment Formability of an Aerospace Aluminum Alloy Frame Parts
Wang Zhijian1,a, Guo Fangyu1,b, Shang Xiaofeng1,c, Song Hongwu2,d, Wang Ling3,e and Wang Jiale1,f 1School of Mechatronics Engineering, Shenyang Aerospace University, Shenyang 110136, China 2Institute of Metal Research, Chinese Academy of Science, Shenyang 110016, China 3Shenyang aircraft industry company, Shenyang 110134, China aWangzhijian1974@sina.com, b1486121506@qq.com, c1009074102@qq.com dhwsong@imr.ac.cn, ew_ling2008@aliyun.com, f1591897439@qq.com