Empirical method for modeling crystal lattice parameters of A2XY6 cubic crystals using grid search-based extreme learning machine

2020 ◽  
Vol 128 (18) ◽  
pp. 185106
Author(s):  
Sami M. Ibn Shamsah ◽  
Taoreed O. Owolabi
2014 ◽  
Vol 70 (a1) ◽  
pp. C1560-C1560
Author(s):  
Fumiko Kimura ◽  
Wataru Oshima ◽  
Hiroko Matsumoto ◽  
Hidehiro Uekusa ◽  
Kazuaki Aburaya ◽  
...  

In pharmaceutical sciences, the crystal structure is of primary importance because it influences drug efficacy. Due to difficulties of growing a large single crystal suitable for the single crystal X-ray diffraction analysis, powder diffraction method is widely used. In powder method, two-dimensional diffraction information is projected onto one dimension, which impairs the accuracy of the resulting crystal structure. To overcome this problem, we recently proposed a novel method of fabricating a magnetically oriented microcrystal array (MOMA), a composite in which microcrystals are aligned three-dimensionally in a polymer matrix. The X-ray diffraction of the MOMA is equivalent to that of the corresponding large single crystal, enabling the determination of the crystal lattice parameters and crystal structure of the embedded microcrytals.[1-3] Because we make use of the diamagnetic anisotropy of crystal, those crystals that exhibit small magnetic anisotropy do not take sufficient three-dimensional alignment. However, even for these crystals that only align uniaxially, the determination of the crystal lattice parameters can be easily made compared with the determination by powder diffraction pattern. Once these parameters are determined, crystal structure can be determined by X-ray powder diffraction method. In this paper, we demonstrate possibility of the MOMA method to assist the structure analysis through X-ray powder and single crystal diffraction methods. We applied the MOMA method to various microcrystalline powders including L-alanine, 1,3,5-triphenyl benzene, and cellobiose. The obtained MOMAs exhibited well-resolved diffraction spots, and we succeeded in determination of the crystal lattice parameters and crystal structure analysis.


2007 ◽  
Vol 33 (1) ◽  
pp. 86-88 ◽  
Author(s):  
N. Z. Gasanov ◽  
E. M. Kerimova ◽  
A. I. Gasanov ◽  
Yu. G. Asadov

2017 ◽  
Vol 96 ◽  
pp. 00006
Author(s):  
Artem Obkhodsky ◽  
Alexander Popov ◽  
Alexey Zolotarev ◽  
Sergey Kuznetsov ◽  
Victor Sachkov

2010 ◽  
Vol 32 (4) ◽  
pp. 231-235 ◽  
Author(s):  
O. O. Kurakevych ◽  
T. Chauveau ◽  
V. L. Solozhenko

1980 ◽  
Vol 61 (1) ◽  
pp. K87-K90 ◽  
Author(s):  
H. Bartholin ◽  
A. Waintal ◽  
G. Parisot ◽  
F. Kervella ◽  
J. P. Senateur

2020 ◽  
Vol 96 (4) ◽  
pp. 10-16
Author(s):  
Y. G. Aftandiliants ◽  
◽  
К.G. Lopatko ◽  

The results of the study of the effect of nanoparticles in the shell of iron oxide Fe2O3, which when injected into the melt and heated up to melt temperature is converted into oxide Fe3O4, on the microstructure of hardened and tempered steel 25GSL and its properties. It is shown that in modified steel martensite crystals thickness is reduced compared to the original steel in average 1.9 times after the quenching, tempered martensite crystal length after tempering hardened steel at 200oC - 3 times, the plate cementite length in troostite after tempering hardened steel at 450 оС – 1,4 times, the carbide length of after tempering of steel at 550 оС – 1,6 times. It has been found that modification of iron nanoparticles in a shell of Fe3O4 oxide leads to dispersion of the subgrain structure (regions of coherent scattering) and to the decrease of the crystal lattice parameters of solid solutions. The mechanism of nanoparticle influence on the reduction of the crystal lattice parameters of solid solutions, which is to accelerate the diffusion of interstitial atoms of the elements into the zones of high stress on the nanoparticles surface, is proposed. It is determined that the optimal improvement mode of the modified steel is quenching at 900 °C and tempering at 550 °C. The yield, tensile strengths and toughness of the modified steel are 894 MPa, 993 MPa and 92 J/mm2, respectively, on 62, 41 and 14% higher than the original steel. The injection of iron nanoparticles in a refractory shell into the steel melt before crystallization predetermines the effective modification and enhancement of mechanical properties. Keywords: iron nanoparticles, structure, martensite, troostite, sorbite, carbides, stresses, phase transformations.


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