Optimal configuration of microstructure in ferroelectric materials by stochastic optimization

An optimization procedure determining the ideal configuration at the microstructural level of ferroelectric (FE) materials is applied to maximize piezoelectricity. Piezoelectricity in ceramic FEs differ significantly from that of single crystals because of the presence of crystallites (grains) possessing crystallographic axes aligned imperfectly. The piezoelectric properties of a polycrystalline (ceramic) FE is inextricably related to the grain orientation distribution (texture). The set of combination of variables, known as solution space, which dictates the texture of a ceramic is unlimited and hence the choice of the optimal solution which maximizes the piezoelectricity is complicated. Thus a stochastic global optimization combined with homogenization is employed for the identification of the optimal granular configuration of the FE ceramic microstructure with optimum piezoelectric properties. The macroscopic equilibrium piezoelectric properties of polycrystalline FE is calculated using mathematical homogenization at each iteration step. The configuration of grains characterised by its orientations at each iteration is generated using a randomly selected set of orientation distribution parameters. Apparent enhancement of piezoelectric coefficient $d_{33}$ is observed in an optimally oriented BaTiO$_3$ single crystal. A configuration of crystallites, simultaneously constraining the orientation distribution of the c-axis (polar axis) while incorporating ab-plane randomness, which would multiply the overall piezoelectricity in ceramic BaTiO$_{3}$ is also identified. The orientation distribution of the c-axes is found to be a narrow Gaussian distribution centred around ${45^\circ}$. The piezoelectric coefficient in such a ceramic is found to be nearly three times as that of the single crystal.Comment: 11 pages, 7 figure

Magnetocaloric response of FeCrB amorphous alloys: Predicting the magnetic entropy change from the Arrott–Noakes equation of state.

The magnetic entropy change in Fe92−xCr8Bx x=12,15 amorphous alloys has been studied. Increasing the B content, both the peak entropy change and the Curie temperature of the alloy increase. This is in agreement with an increase in the average magnetic moment per iron atom. The thermal and field dependences of the magnetic entropy change curves have been analyzed with the use of the Arrott–Noakes equation of state. It is shown that determining the parameters in this equation of state through fitting the magnetization data allows prediction of the field and temperature dependences of the magnetic entropy change curves in a broad temperature range around the Curie temperature

Field dependence of the magnetocaloric effect in Gd and (Er 1-xDyx)Al2: Does a universal curve exist?

The field dependence of the magnetic entropy change of ferromagnetic lanthanide- based materials has been studied. The recently proposed master curve for the field dependence of the magnetocaloric effect of Fe-based amorphous alloys can also be constructed for these lanthanide-based crystalline materials, suggesting a universal behavior. The exponent n controlling the field dependence of the magnetic entropy change can be used for the interpretation of results in the case of multiple magnetic ordering phenomena

Complex magnetism of lanthanide intermetallics unravelled

We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab-initio electronic structure theory which includes disordered local moments and strong $f$-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with pressure of +1.5 K kbar$^{-1}$ for GdCd confirmed by our experimental measurements of +1.6 K kbar$^{-1}$. Moreover we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by non-collinear, canted magnetic order at low temperatures. Replacing 35\% of the Mg atoms with Zn removes this transition in excellent agreement with longstanding experimental data.Comment: 11 pages, 4 figure

Temperature and magnetic field induced structural transformation in Si doped CeFe2: in-field x-ray diffraction study

Using x-ray powder diffraction technique at various temperatures and applied magnetic fields, we have studied the magnetostructural properties of Ce(Fe0.95Si0.05)2. The x-ray diffraction data establish quantitative relationships between bulk magnetization and the evolution of structurally distinct phases with magnetic field and temperature, and confirm the distinct features of first order phase transition like supercooling and superheating, metastability, and phase co-existence of different structural polymorphs. We observe the lattice volume mismatch across the structural phase transition, which appears to be the cause for the step behavior of the magnetization isotherms at low temperatures. The present study shows that the lattice distortion has to be treated explicitly, like spin, along with the effects of lattice-spin coupling to account for the magnetization behavior of this system. This structure template can resolve the issue of kinetics in this material as observed in different time scale measurements and with different experimental protocols.Comment: 13pages,5 figure

Thermal expansion studies on the unusual first order transition of Gd5Si2.09Ge1.91: effects of purity of Gd

Two polycrystalline samples were made by using high purity Gd and commercial Gd, respectively, but with Si and Ge starting materials of the same purity in both cases. Thermal expansion results showed that both samples exhibited a first order phase transformation, with a discontinuity in thermally-induced strain and with hysteresis in the Curie temperature.Magnetic force microscopy has been used to demonstrate the magnetic phase transformation process from paramagnetic to ferromagnetic upon cooling. It was found that the Curie temperature was lower and the thermally-induced strain higher, in the sample made from lower purity level Gd starting materials compared with the sample made from high purity Gd metal. These results indicate that the impurities (mainly C, O, N, and F) in the Gd starting material can significantly alter the strain and Curie temperature of Gd5(SixGe1−x)4alloys