Structure and phase transitions in 0.5(Ba0.7Ca0.3TiO3)-0.5(BaZr0.2Ti0.8O3) from −100°C to 150°C
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We report neutron diffraction data on single crystal PrO2 which reveal a cooperative Jahn-Teller distortion at TD=120±2 K. Below this temperature an internal distortion of the oxygen sublattice causes the unit cell of the crystallographic structure to beco ...
A molecular dynamics simulation of 4, 4'-dichlorobiphenyl sulfone was carried out in order to study the phase transition from a normal to incommensurate modulated phase observed experimentally. Agreements of simulated and experimental diffraction patterns ...
Incommensurate structure of Hexamethylenetetramine suberate (C6H12N4)(HOOC-(CH2)6-COOH) has been solved from single crystal x-ray diffraction data. A molecular dynamics simulation of this system was carried out from 15 K to 580K. A second-generation consis ...
HMT-C11 belongs to the family of adducts formed by the cocrystallization of N-4(CH2)(6) molecules ( hexamethylenetetramine or HMT) and aliphatic dicarboxylic acids HOOC(CH2)(n-2)COOH with 5 less than or equal to n less than or equal to 13 (Cn). The adducts ...
The orientation dependence of the longitudinal piezoelectric coefficient, d(33)(*), is investigated as a function of temperature in BaTiO3 and PbTiO3 crystals using the Landau-Ginsburg-Devonshire theory. We show that a presence of the ferroelectric-ferroel ...
Using Landau-Ginzburg-Devonshire theory and tetragonal BaTiO3 as an example, this letter demonstrates that strong electric bias fields applied antiparallel to spontaneous polarization may lead to a large enhancement of piezoelectric properties in monodomai ...
Urotropin (U) and azelaic acid (AA) form 1:1 co-crystals (UA) that give rise to a rather complex diffraction pattern, the main features of which are diffuse rods and bands in addition to the Bragg reflections. UA is characterized by solvent inclusions, par ...
The room temperature structure (a-form) of the organic compound p-chlorobenzamide, C7H6ClNO, can be described as a classical three-dimensional periodic superstructure (alpha(s)) and also as a commensurately modulated structure (alpha(m)) in (3 + 1)-dimensi ...
The experimentally observed temperature dependence of the quartic coefficients in the Landau-Devonshire expansion for BaTiO3 is naturally accounted for within a proper fluctuation model. It is explained, in particular, why one of the quartic coefficients v ...
The single-crystal investigation of the self-hosting sigma-structure of beta-tantalum (beta-Ta) at 120 K (low-temperature, LT, structure) and at 293 K (RT-I before cooling and RT-II after cooling and rewarming; RT represents room temperature) shows that th ...