X-ray determination of lattice parameters, thermal expansion and defect formation energy of sodium bromate

1978 ◽  
Vol 13 (8) ◽  
pp. 1817-1819 ◽  
Author(s):  
T. N. Wathore ◽  
R. G. Kulkarni
Keyword(s):  
Thermal Expansion ◽  
Formation Energy ◽  
Defect Formation ◽  
Lattice Parameters ◽  
Defect Formation Energy ◽  
Sodium Bromate ◽  
X Ray

Calculation of Defect Formation Energy from the Thermal Expansion Data for Lead Fluoride

1994 ◽  
Vol 369 ◽  
Author(s):  
Brenda J. Schuler ◽  
T. S. Aurora ◽  
D. O. Pederson ◽  
S. M. Day
Keyword(s):  
Thermal Expansion ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Formation Energy ◽  
Defect Formation ◽  
Coefficient Of Thermal Expansion ◽  
Linear Thermal Expansion ◽  
Lead Fluoride ◽  
Defect Formation Energy ◽  
Thermal Expansion Data

AbstractLead fluoride is a superionic conductor with the fluorite structure. Results of the measurement of linear thermal expansion of lead fluoride (reported earlier in literature) showed a large increase in the thermal expansion coefficient near 700 K where the ionic conductivity has been shown to exhibit a sharp increase. It is believed that thermally-generated defects in a crystal lattice affect the thermal expansion coefficient. This idea was applied in the present analysis to calculate the defect formation energy (Ef) by using the literature values of the coefficient of thermal expansion. It was assumed that the thermal expansion in excess of that produced due to the lattice anharmonicity (δ∝) is proportional to the concentration of defects (n). With this assumption, one may write: δ∝ = c nº exp(-Ef/kT), where c is a constant. For lead fluoride, a plot of ln(δ∝) versus (l/T) yielded Ef = 0.56 eV which is lower than the literature values. The assumptions in this analysis and the discrepancy in the result are discussed.

X-ray determination of the thermal expansion of calcium molybdate

1969 ◽  
Vol 30 (10) ◽  
pp. 2484-2486 ◽  
Author(s):  
V.T. Deshpande ◽  
S.V. Suryanarayana
Keyword(s):  
Thermal Expansion ◽  
X Ray ◽  
Calcium Molybdate

scholarly journals Magnetically Oriented Powder Crystal to Indexing and Structure Determination

2014 ◽  
Vol 70 (a1) ◽  
pp. C1560-C1560
Author(s):  
Fumiko Kimura ◽  
Wataru Oshima ◽  
Hiroko Matsumoto ◽  
Hidehiro Uekusa ◽  
Kazuaki Aburaya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Lattice ◽  
Powder Diffraction ◽  
Diffraction Method ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal Lattice Parameters

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.

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