Effect of misfit strain on the electrocaloric effect of polydomain epitaxial ferroelectric thin films

The effect of misfit strain on the electrocaloric effect in polydomain epitaxial BaTiO 3 thin films at room temperature is investigated using the Ginzburg-Landau-Devonshire thermodynamic theory. Numerical calculations indicate that the misfit strain has a large impact on the ferroelectric polarization states and the electrocaloric effect. Most importantly, the electrocaloric effect in the polydomain ca 1 /ca 2 /ca 1 /ca 2 phase is much larger than that in the monodomain c phase and the other polydomain phases. Consequently, a large electrocaloric effect can be obtained by carefully controlling the misfit strain, which may provide potential applications in refrigeration devices.     

Morphologies of epitaxial islands on a lattice-misfitted substrate

Under certain growth conditions for systems with a film/substrate lattice misfit, the deposited material is known to aggregate into island-like shapes. We have obtained an analytical expression of the total free energy, which consists of strain energy, surface energy and interfacial energy of a coherent island/substrate system, and the change of equilibrium aspect ratio versus the volume of the island and the misfit of lattices in the system, which provides a broad perspective on island behaviour. These then were used to study the equilibrium shapes of the system. The results show that in order to minimize the total free energy, a coherent island will have a particular height-to-width aspect ratio, called equilibrium aspect ratio, that is a function of the island volume and misfit. The aspect ratio is increased with increasing island volume at a fixed misfit, and with increasing misfit strain between the island and substrate at a fixed island volume. Moreover, the effect of misfit dislocation on the equilibrium shape of the island is also examined. The results obtained are in good agreement with experiment of observations and thus can serve as a basis for interpreting the experiments.     

Effect of H impurity on misfit dislocation in Ni-based single-crystal superalloy： molecular dynamic simulations

The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation.It includes the site preferences of H impurity in single crystals Ni and Ni 3 Al,the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation.The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γˊinterface and Ni₃ Al and H impurity on the glide plane can obstruct the glide of misfit dislocation,which is beneficial to improving the mechanical properties of Ni based superalloys.     

Effect of H impurity on misfit dislocation in Ni-based single-crystal superalloy: molecular dynamic simulations

The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation. It includes the site preferences of H impurity in single crystals Ni and Ni₃Al, the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation. The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γ' interface and Ni₃Al and H impurity on the glide plane can obstruct the glide of misfit dislocation, which is beneficial to improving the mechanical properties of Ni based superalloys.     

Mechanism of Strain Rate Effect Based on Dislocation Theory

Based on dislocation theory, we investigate the mechanism of strain rate effect. Strain rate effect and dislocation motion are bridged by Orowan＇s relationship, and the stress dependence of dislocation velocity is considered as the dynamics relationship of dislocation motion. The mechanism of strain rate effect is then investigated qualitatively by using these two relationships although the kinematics relationship of dislocation motion is absent due to complicated styles of dislocation motion. The process of strain rate effect is interpreted and some details of strain rate effect are adequately discussed. The present analyses agree with the existing experimental results. Based on the analyses, we propose that strain rate criteria rather than stress criteria should be satisfied when a metal is fully yielded at a given strain rate.     

Temperature-Dependent Structure of Epitaxial （Ba,Sr）TiOa Films Grown on SrRuO3-Covered SrTiO3 Substrates

Growth dynamics of epitaxiai （Ba, Sr）TiO3 thin films deposited at different temperatures on SrRuO3/SrTiO3 substrates by pulsed laser deposition is investigated by transmission electron microscopy. The films exhibit a layered structure comprising sublayers with distinctive features in regard to the remaining strain, density of misfit dislocations and/or lattice defects, and growth habit. We correlate these temperature-dependent features with the predominant misfit-strain relaxation mechanisms for each one of the detected growth regimes. The thickness dependence of the film structure is discussed within the framework of the predictions for a kineticaily modified Stranski-Krastanov growth mode.     

Dislocation energy and calculation from Peierls stress： a rigorous the lattice theory

In the classical Peierls-Nabarro （P-N） theory of dislocation, there is a long-standing contradiction that the stable configuration of dislocation has maximum energy rather than minimum energy. In this paper, the dislocation energy is calculated rigorously in the context of the full lattice theory. It is found that besides the misfit energy considered in the classical P-N theory, there is an extra elastic strain energy that is also associated with the discreteness of lattice. The contradiction can be automatically removed provided that the elastic strain energy associated with the discreteness is taken into account. This elastic strain energy is very important because its magnitude is larger than the misfit energy, its sign is opposite to the misfit energy. Since the elastic strain energy and misfit energy associated with discreteness cancel each other, and the width of dislocation becomes wide in the lattice theory, the Peierls energy, which measures the height of the effective potential barrier, becomes much smaller than that given in the classical P-N theory. The results calculated here agree with experimental data. Furthermore, based on the results obtained, a useful formula of the Peierls stress is proposed to fully include the discreteness effects.     

Irradiation effect on strain sensitivity coefficient of strain sensing fiber Bragg gratings

The effect of irradiation on the strain sensitivity coefficient of strain sensing fiber Bragg gratings(FBGs) has been investigated through experiments. FBGs were fabricated in single mode fibers with 3 mol% Ge-concentration in the core and with a H2-loading treatment. In experiments, the FBGs were subjected to γ-radiation exposures using a Co60 source at a dose-rate of 25 Gy/min up to a total dose of 10.5 kGy. The GeO defect in fiber absorbs photons to form a GeE’ defect; the interaction with H2 is a probable reason for the γ-radiation sensitivity of gratings written in hydrogen loaded fibres. The effect mechanism of radiation on the strain sensitivity coefficient is similar to that of radiation on the temperature sensitivity coefficient. Radiation affects the effective index neff, which results in the change of the thermo-optic coefficient and the strain-optic coefficient. Irradiation can change the strain sensitivity coefficient of FBGs by 1.48%–2.71%, as well as changing the Bragg wavelength shift(BWS) by 22 pm–25 pm under a total dose of 10.5 kGy. Our research demonstrates that the effect of irradiation on the strain sensitivity coefficient of FBG is small and that strain sensing FBGs can work well in the radiation environment.     

Effect of InxGal-xN ＂continuously graded＂ buffer layer on InGaN epilayer grown by metalorganic chemical vapor deposition

In this paper we report on the effect of an lnxGal xN continuously graded buffer layer on an InGaN epilayer grown on a GaN template. In our experiment, three types of buffer layers including constant composition, continuously graded composition, and the combination of constant and continuously graded composition are used. Surface morphologies, crystalline quality, indium incorporations, and relaxation degrees of InGaN epilayers with different buffer layers are investigated. It is found that the InxGa1-xN continuously graded buffer layer is effective to improve the surface morphology, crystalline quality, and the indium incorporation of the InGaN epilayer. These superior characteristics of the continuously graded buffer layer can be attributed to the sufficient strain release and the reduction of dislocations.     

Strain Rate Sensitivities of Face-Centred-Cubic Metals Using Molecular Dynamics Simulation

We use dislocation theory and molecular dynamics （MD） simulations to investigate the effect of atom properties on the macroscopic strain rate sensitivity of f cc metals. A method to analyse such effect is proposed. The stress dependence of dislocation velocity is identified as the key of such study and is obtained via 2-D MD simulations on the motion of an individual dislocation in an fcc metal. Combining the simulation results with Orowan＇s relationship, it is concluded that strain rate sensitivities of fcc metals are mainly dependent on their atomic mass rather than the interatomic potential. The order of strain rate sensitivities of five fcc metals obtained by analysing is consistent with the experimental results available.     

Effect of misfit strain on the electrocaloric effect in epitaxial SrTiO3 thin films

Based on a phenomenological Landau-Devonshire theory, the effect of misfit strain on the electrocaloric effect in epitaxial SrTiO₃ thin films is investigated. Theoretical analysis indicates that both the electrocaloric coefficient and the adiabatic temperature change strongly depend on the misfit strain. Moreover, the maximum of electrocaloric coefficient almost does not change with increasing the compressive or tensile misfit strain. However, the enhancement of misfit strain enlarges both the adiabatic temperature change and the temperature at which it is maximized. Most importantly, the largest room-temperature electrocaloric effect can be attained at a critical misfit strain. Therefore, it may open more opportunities for practical application in refrigeration devices.     

Effect of misfit strain on the electrocaloric effect of P(VDF-TrFE) copolymer thin films

Based on the phenomenological Landau-Devonshire theory, we investigate the effect of misfit strain on the electrocaloric effect of P(VDF-TrFE) copolymer thin films. Theoretical analysis indicates that the compressive misfit strain reduces the working temperature to a great extent where the electrocaloric effect is maximized, which is different from the result of the conventional ferroelectric thin films, such as BaTiO₃. Although the compressive or tensile misfit strain does not change the maximum of the electrocaloric coefficient, the compressive misfit strain decreases the maximum of the adiabatic temperature change and the tensile misfit strain results in the opposite effect. Consequently, control of the misfit strain provides potential means to vary the working temperature for use in cooling systems.     

应力作用下EuTiO3铁电薄膜电热效应的唯象理论研究

基于Laudau-Devonshire的热动力学模型, 计算了EuTiO₃铁电薄膜材料的电热效应. 结果显示在外加应力的调控下, 电极化、电热系数以及绝热温差都会随之变化. 外加垂直于表面的张应力加大, 薄膜的相变温度升高, 绝热温差增加, 最大绝热温差所对应的工作温度向高温区移动. 对于二维平面失配应变u_m =-0.005的薄膜, 当外加张应力σ₃ = 5 GPa时, 其最大电热系数为1.75×10^-3 C/m²·K, 电场变化200 MV/m 时室温下绝热温差ΔT 的最大值可达到14 K 以上, 绝热温差ΔT ≥13 K 的工作温区超过120 K, 表明可以通过调控外部应力来获取室温时较大的绝热温差. 此结果预示着铁电EuTiO₃ 薄膜在室温固态制冷方面可能具有较好的应用前景.     

Phase diagrams and dielectric response of epitaxial (BaxSr1−x)TiO3 ultrathin films: A first-principles study

A method based on first-principles calculations was used to construct temperature versus misfit strain phase diagrams for epitaxial (Ba_xSr_1−x)TiO₃ ultrathin films over the entire composition range from x=0 to x=1. The predicated phase diagrams show “topologies” that are similar to those calculated by Shirokov et al. (Phy. Rev. B. 79 (2009) 144118), but with quantitative differences that are examined and explained. The dependence of the dielectric permittivity on the misfit strain and the film composition at room temperature are also investigated and compared with available theoretical predications and experimental measurements.     

Effect of electric field on electrocaloric effect in Pb(Zr1 − xTix)O3 solid solution

A thermodynamic analysis is employed to investigate the intrinsic electrocaloric effect of Pb(Zr_1 − xTi_x)O₃ solid solution system under the different electric field. Theoretical analysis indicates that Pb(Zr_1 − xTi_x)O₃ system has the giant electrocaloric coefficient and the large adiabatic temperature change near its ferroelectric Curie temperature. The applied electric field decreases not only the electrocaloric coefficient but also its temperature dependence. Furthermore, it increases the adiabatic temperature change as well as its dependence of temperature. The temperature corresponding to the maximum of electrocaloric coefficient and adiabatic temperature change increases with the enhancement of electric field because of its first-order phase transition between ferroelectric phase and paraelectric phase.     

Formation of Ge self-assembled quantum dots on a SixGe1−x buffer layer

Ge self-assembled quantum dots (SAQDs) grown on a relaxed Si_0.75Ge_0.25 buffer layer were observed using an atomic force microscopy (AFM) and a transmission electron microscopy (TEM). The effect of buried misfit dislocations on the formation and the distribution of Ge SAQDs was extensively investigated. The Burgers vector determination of each buried dislocation using the g·b = 0 invisibility criterion with plane-view TEM micrographs shows that Ge SAQDs grow at specific positions related to the Burgers vectors of buried dislocations. The measurement of the lateral distance between a SAQD and the corresponding misfit dislocation with plane-view and cross-sectional TEM images reveals that SAQDs form at the intersections of the top surface with the slip planes of misfit dislocations. The stress field on the top surface due to misfit dislocations is computed, and it is found that the strain energy of the misfit dislocations provides the preferential formation sites for Ge SAQDs nucleation.     

Electrocaloric Effect of P(VDF-TrFE)/SrTiO_3 Bilayer Thin Films

A phenomenological thermodynamic theory is applied to investigate the effect of misfit strain and electric field on the electrocaloric effect of P(VDF-TrFE)/SrTiO 3 bilayer thin films.Theoretical results indicate that the low electric field results in the decrease of the average polarization with the increase of the relative thickness of SrTiO 3 layer,and the high electric field has an opposite effect on it.Moreover,the electrocaloric effect strongly depends on the electric field.The low electric field and the small field change can lead to a maximum of the electrocaloric effect,meanwhile the high electric field or the large field change results in the opposite trend.     

In-situ strain effect on extrinsic transport of polycrystalline La0.7(Ca,Sr)0.3MnO3 films

The spin-polarised transport in ferromagnetic polycrystalline La_0.7(Sr,Ca)_0.3MnO₃ films on piezoelectric substrate has been investigated. The systematic study involved in finding the effect of in-situ strain on extrinsic electrical transport of various thick polycrystalline La_0.7(Sr,Ca)_0.3MnO₃ thin films. The in-situ strain in the manganite polycrystalline thin film is achieved by applying an electric field to the piezoelectric substrate 0.72 Pb(Mg_1/3Nb_2/3)O₃-0.28 PbTiO₃ (PMN-PT). A reversible strain of about 0.11% is acquired with an application of 10 kV/cm to the piezoelectric substrate. A typical drop in resistance at low magnetic fields has been found in all the polycrystalline manganite films. The effect of reversible strain versus the resultant strain gauges was discussed in all the polycrystalline films. At low temperatures, the effect of strain on low-field magnetoresistance and high-field magnetoresistance was found to be negligible. Further, the results are compared with the transport in manganite films deposited on step edge junctions.     

Vacancy induced magnetism in SrTiO3

Vacancy-induced magnetism in perovskite SrTiO₃ is investigated by ab initio calculations and magnetic measurements. The calculations of the generalized gradient approximation (GGA), the local density approximation (LDA) and the local density approximation with on-site effect U (LDA+U) methods show that stoichiometric SrTiO₃ is nonmagnetic. The GGA calculated results indicate that Ti or O vacancy could induce magnetism rather than Sr vacancy. The LDA and LDA+U calculations show that the Ti vacancy could induce magnetism, while Sr and O vacancies couldn't. The experimental results confirm that SrTiO₃ nanocrystalline powders exhibit room-temperature ferromagnetism (FM) and the magnetic moment results from cation vacancies.