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1.
王玉珍  马颖  周益春 《物理学报》2014,63(24):246101-246101
采用基于壳模型的分子动力学模拟方法, 研究了存在外延压应变时BaTiO3铁电体的辐射位移效应, 以O原子作为初冲原子(primary knock-on atom, PKA), 能量为1 keV, 方向为[001], 分别计算了外延压应变为0, 0.4%, 0.8%, 1.2%, 1.6%, 2.0%时体系的缺陷数量、分布, 以及辐射前后的极化强度, 比较了压应变为2%以及无应变下损伤区域、缺陷离位距离和反向外电场下PKA的迁移距离. 结果表明, 随外延压应变增加体系极化近似线性增加, 辐射后极化降低幅度降低、缺陷产生的数量有所减小, 2% 压应变存在时缺陷原子的离位距离、PKA在反向外电场作用下的迁移距离和损伤区域都小于无应变的情况, 说明外延压应变的存在对辐射造成的晶格损伤具有抑制作用, 对辐射损伤具有改善作用, 可以通过引入外延压应变来调控BaTiO3的辐射损伤. 关键词: 应变 3')" href="#">BaTiO3 辐射损伤 分子动力学模拟  相似文献   

2.
The epitaxial growth has a distinct kinetic feature that the lateral surface diffusion is faster than the longitudinal bulk diffusion. We show there is an ordering-orientation transition of alloy films with the change of growth rate due to this kinetic anisotropy. As an example, we have calculated the epitaxial growth of CoPt alloy films on the Pt buffer layer. We show the ordered structure of CoPt films changes from the L1(0) [001] (a compositional modulation along the [001] direction) variant to the L1(0) [100] variant with the increase of growth rate. This ordering-orientation transition also occurs with the decrease of temperature at adequate growth rate. Based on this mechanism, we propose a simple method to synthesize the ordering-orientation superlattices.  相似文献   

3.
A phenomenological thermodynamic Landau–Devonshire theory is developed to investigate phase diagrams of epitaxial ferroelectric films with out-of-plane misfit strain induced by vertical nanocomposites. The thermodynamic potential of ferroelectric films is obtained based on the boundary conditions of three-dimensional clamping induced by the vertical nanocomposites. Our calculated results indicate that the out-of-plane misfit strain modulates the transition temperature and spontaneous polarization of ferroelectric films in a wide range even the substrate does not provide an effective in-plane misfit strain control. An enhanced critical transition temperature up to 803 °C in BaTiO3 films under a tensile out-of-plane misfit strain is predicted, which is consistent with the experimental result very well. The polarization properties of BaTiO3 films can also be effectively modulated by the out-of-plane misfit strain which is controlled by the volume fraction of nanopillars in the vertical nanocomposites. Our method provides a theoretical guide for the out-of-plane strain engineering of ferroelectric films.  相似文献   

4.
The strain behaviors as well as the structural and magnetic changes relative to the pretransition in the Ni50.5Mn24.5Ga25 single crystals have been characterized by various methods, such as pretransition strain, magnetostriction, magnetization measurements, and TEM observations. A large magnetostriction up to 505 ppm measured in the [001] direction of the sample is obtained at the pretransition temperature with only a low magnetic field of about 1 kOe applied along the [010] direction. We found that not only the pretransition strain pronounces a more large change, but also the magnetostriction at a certain temperature exhibits a more large magnitude for field applied along the [010] direction than with field along the [001] direction. It is concluded that the magnetoelastic interaction is responsible for the premartensitic transition, and the magnetoelastic interaction in the [010] direction is stronger than that in the [001] direction.  相似文献   

5.
Bismuth ferrite films doped with neodymium on MgO single-crystal substrates with an epitaxial barium strontium titanate thin (1–2 nm) sublayer have been prepared by rf sputtering of ceramic targets at an elevated oxygen partial pressure and at temperatures below the ferroelectric and magnetic transition temperatures. It has been revealed using X-ray diffraction and Raman scattering spectroscopy that, in these bismuth ferrite films, a new phase (not observed in bulk samples) is formed. The symmetry of this phase is monoclinic, the unit cell contains two formula units, and the spontaneous polarization vector deviates from the [111]cub direction and can have different components along the x, y, and z axes.  相似文献   

6.
Influences of misfit strains with different signs on liquid phase heteroepitaxial growth are studied by binary phase field crystal model. It is amazing to find that double islands are formed because of lateral and vertical separation. The morphological evolution of epitaxial layer depends on signs of misfit strains. The maximum atomic layer thickness of double islands under negative misfit strain is larger than that of under positive misfit strain at the same evolutional time, and size differences between light and dark islands is much smaller under negative misfit strain than that of under positive misfit strain. In addition, concentration field and density field approximately have similar variational law along x direction under the same misfit strain but show opposite variational trend under misfit strains with different signs. Generally, free energy of epitaxial growth systems keeps similar variational trend under misfit strains with different signs.  相似文献   

7.
邱建华  丁建宁  袁宁一  王秀琴 《中国物理 B》2012,21(9):97701-097701
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.  相似文献   

8.
An investigation by high-resolution transmission electron microscopy of the precipitation process during ageing a Cu–1.2?wt%Be–0.1?wt%Co alloy at 320°C has revealed that the transition phases follow a γ″→ γ″?+?γ′?→?γ sequence. The γ′ phase heterogeneously precipitates on the γ″ phase. The effects of an external stress on the nucleation and growth of disc-shaped γ″ and plate-shaped γ′ precipitates have been examined for the alloy aged at 320°C. A compressive stress applied in the [001] direction during ageing preferentially accelerates the nucleation and growth of the γ″ variant normal to the [001] axis among three crystallographically equivalent variants and the specific four γ′ variants formed on the γ″ variant normal to the [001] axis. A tensile stress does not significantly affect those of γ″ and γ′ precipitates. The critical diameter of the disc-shaped γ″ nucleus is estimated as about 1?nm from evaluation of the interaction energy between the applied stress and the misfit strains of γ″ precipitates. It is proposed that applied external stress does not affect the diffusion rate but the interphase boundary velocity.  相似文献   

9.
The anisotropic resistances along [001] and [1-10] axes are investigated for an La5/8-yPryCa3/8MnO3(y = 0.43)(LPCMO) film grown on(110)-oriented La AlO3 substrate. It is found that the charge order(CO) transition is much stronger and the resistance is larger along the [001] direction than that along the [1-10] direction. Special attention has been paid to the different effects of a magnetic field on the resistances of the two axes. The resistance is more susceptible to the magnetic field along the [001] direction compared with that along the [1-10] direction. Our results demonstrate that the anisotropic transport properties can be ascribed to the intrinsic anisotropic strain field in the film, which changes the shape of metallic domains for the phase separation manganite film. We also provide a feasible method to rule out the Joule heat effect from the electric current effect. This could be useful for future construction and application of materials and devices.  相似文献   

10.
Direct measurement of the remanent polarization of high quality (001)-oriented epitaxial BiFeO3 thin films shows a strong strain dependence, even larger than conventional (001)-oriented PbTiO3 films. Thermodynamic analysis reveals that a strain-induced polarization rotation mechanism is responsible for the large change in the out-of-plane polarization of (001) BiFeO3 with biaxial strain while the spontaneous polarization itself remains almost constant.  相似文献   

11.
Single crystal 400 nm thick Laves phase [20 Å?DyFe2/80 Å?YFe2]40 superlattice have been grown by MBE with a (110) growth direction. VSM measurements performed at room temperature with an applied field range of ±1.2×105 Oe, directed along the [001] direction, reveal a unique single-phase-liked ferrimagnetic behavior. A dominant exchange spring behavior is revealed by MOKE measurement along the [–110] direction. Furthermore, for striped arrays patterned along the [001] direction with height-to-width ratio of 0.05, a shape anisotropy of the order of 104 erg/cm3 is induced, resulting into a pronounced change of coercivity due to the comparable magnitude with intrinsic anisotropies. The results demonstrate the feasibility of engineering both single-phase-liked and exchange-spring magnet behavior in Laves phase epitaxial hard/soft superlattices by patterning.  相似文献   

12.
In this paper, the impact of growth parameters on the strain relaxation of highly lattice mismatched (11.8%) GaSb grown on GaP substrate by molecular beam epitaxy has been investigated. The surface morphology, misfit dislocation and strain relaxation of the GaSb islands are shown to be highly related to the initial surface treatment, growth rate and temperature. More specifically, Sb-rich surface treatment is shown to promote the formation of Lomer misfit dislocations. Analysis of the misfit dislocation and strain relaxation as functions of the growth temperature and rate led to an optimal growth window for a high quality GaSb epitaxial layer on (001) GaP. With this demonstrated optimized growth, a high mobility (25?500?cm(2)?V (-1)?s(-1) at room temperature) AlSb/InAs heterostructure on a semi-insulating (001) GaP substrate has been achieved.  相似文献   

13.
SrTiO3 thin films were used as a model system to study the effects of strain and epitaxial constraint on structural phase transitions of perovskite films. The basic phenomena revealed will apply to a variety of important structural transitions including the ferroelectric transition. Highly strained SrTiO3 films were grown on different substrates, providing both compressive and tensile strain. The measured strain-temperature phase diagram is qualitatively consistent with theory; however, the increase in the phase transition temperature is much larger than predicted. Because of the epitaxial strain and substrate clamping, the SrTiO3 lattice is tetragonal at all temperatures. The phase transitions involve only changes in internal symmetry. The low temperature phase under tensile strain has a unique structure with orthorhombic Cmcm space group but a tetragonal lattice, an interesting consequence of epitaxial constraint.  相似文献   

14.
The strain relief of heteroepitaxial bcc-Fe(001) films, deposited at 520-570 K onto MgO(001), has been investigated by scanning tunneling microscopy. In accordance with real-time stress measurements, the tensile misfit strain is relieved during coalescence of flat, mainly 2-3 monolayers (ML) high Fe islands at the high thickness of approximately 20 ML. To accommodate the misfit between merging strain-relaxed islands, a network of 1/2[111] screw dislocations is formed. A strong barrier for dislocation glide--which is typical for bcc metals--is most likely responsible for the big delay in strain relief of Fe/MgO(001), since only the elastic energy of the uppermost layer(s) is available for the formation of an energy-costly intermediate layer.  相似文献   

15.
李莉  邵建立  段素青  梁九卿 《中国物理 B》2011,20(4):46402-046402
By molecular dynamics simulations employing an embedded atom method potential,we have investigated structural transformations in single crystal Al caused by uniaxial strain loading along the [001],[011] and [111] directions. We find that the structural transition is strongly dependent on the crystal orientations. The entire structure phase transition only occurs when loading along the [001] direction,and the increased amplitude of temperature for [001] loading is evidently lower than that for other orientations. The morphology evolutions of the structural transition for [011] and [111] loadings are analysed in detail. The results indicate that only 20% of atoms transit to the hcp phase for [011] and [111] loadings,and the appearance of the hcp phase is due to the partial dislocation moving forward on {111} fcc family. For [011] loading,the hcp phase grows to form laminar morphology in four planes,which belong to the {111} fcc family; while for [111] loading,the hcp phase grows into a laminar structure in three planes,which belong to the {111} fcc family except for the (111) plane. In addition,the phase transition is evaluated by using the radial distribution functions.  相似文献   

16.
Below its ordering temperature (T N = 90 K), bulk bcc Eu has a helical magnetic state with propagation vectors along the three equivalent 〈100〉 directions. In contrast, epitaxial (110)Eu films exhibit a unique magnetic ordering: the domain with a magnetic helix propagating along the in-plane [001] direction vanishes on cooling, at the expense of other domains with helices propagating along [100] and [010]. This paper is devoted to the study of the stability of the magnetic domains in an external magnetic field using neutron scattering experiments and macroscopic magnetization measurements. The helix propagating along the [001] direction can be restored by the application of an external field along this direction. On the contrary, when a magnetic field is applied along an intermediate direction, specifically [10], the domain with a helix propagating along [001] is suppressed. Both effects depend on the film thickness. They are explained if one considers that, because of the low magnetic anisotropy of Eu, a helix with a propagation vector parallel to (or close to) the applied magnetic field is energetically more favourable than cycloidal structures with unchanged propagation vectors. Finally, the amplitudes of the propagation vectors and their directions (that are modified in films compared to bulk) do not vary under magnetic field.  相似文献   

17.
采用基于密度泛函理论的第一性原理方法,系统研究了GdTiO_3薄膜在压缩应力和拉伸应力作用下的磁序相变.计算结果表明:1)在LaAlO_3压缩衬底的作用下,GdTiO_3薄膜从铁磁基态转变为G型反铁磁基态.该结果不同于YTiO_3和LaTiO_3在LaAlO_3压缩衬底作用时都呈现A型反铁磁基态的情况.若进一步加大压缩应力,例如在(001)平面施加YTiO_3衬底,此时GdTiO_3薄膜基态才为A型反铁磁态.2)在LaScO_3和BaZrO_3拉伸衬底的作用下,GdTiO_3薄膜的基态仍是铁磁态,但是随着拉伸应力的增大,A型反铁磁态的能量和铁磁态的能量差逐渐缩小,即GdTiO_3薄膜的基态有转变为A型反铁磁态的趋势.3)在外加应力的作用下,GdTiO_3薄膜基态的磁序发生了相变,但是其绝缘性并没有变,说明GdTiO_3薄膜仍为Mott型绝缘体.  相似文献   

18.
We present experimental and theoretical studies of Pd/Cu(100) and Cu/Pd(100) heterostructures in order to explore their structure and misfit strain relaxation. Ultrathin Pd and Cu films are grown by pulsed laser deposition at room temperature. For Pd/Cu, compressive strain is released by networks of misfit dislocations running in the [100] and [010] directions, which appear after a few monolayers (ML) already. In striking contrast, for Cu/Pd the tensile overlayer remains coherent up to about 9 ML, after which multilayer growth occurs. The strong asymmetry between tensile and compressive cases is in contradiction with continuum elasticity theory and is also evident in the structural parameters of the strained films. Molecular dynamics calculations based on classical many-body potentials confirm the pronounced tensile-compressive asymmetry and are in good agreement with the experimental data.  相似文献   

19.
An epitaxial Ge film was grown on a Si (001) substrate via a two-step process through the molecular beam epitaxy technique. The strain status of non-annealed and annealed epitaxial Ge films was determined by X-ray diffraction, Raman spectroscopy, and a combination of high-resolution transmission electron microscopy and geometric phase analysis. Results showed that the strain in non-annealed and annealed epitaxial Ge films is nonhomogeneous from the Ge/Si interface to the Ge film surface. The strain parallel to the interface in the non-annealed epitaxial Ge film is compressive; this strain reaches a minimum near the surface and a maximum at the interface. By contrast, the strain parallel to the interface in the annealed epitaxial Ge film is tensile; this strain reaches a minimum at the interface and a maximum near the surface.  相似文献   

20.
We show that pure rutile TiO(2) can be photo-responsive even under low energy visible light after annealing in vacuum where we envisage that the point defects, i.e.?oxygen vacancies and titanium interstitials, serve an important role. In this study, single crystal rutile films were grown by the pulsed laser deposition technique and then vacuum annealed under different oxygen pressures to introduce defects into their lattices. 4-chlorophenol was selected as a model material and decomposed by the annealed TiO(2) films where the maximum photocatalytic reaction rate constants were determined as 0.0107 and 0.0072?min(-1) under UV and visible illumination. Epitaxial growth along the [200] direction was confirmed by φ-scan and 2θ-scan XRD and the epitaxial relationship between the rutile film and the c-sapphire substrate was explained as [Formula: see text]. The formation of atomically sharp interfaces and the epitaxial growth were ascertained by annular dark-field STEM imaging. Based on the XPS, UV-vis and PL spectroscopy results, it was found that the defect concentration increased after annealing under lower pressures, e.g.?5?×?10(-6)?Torr. In contrast, more perfect crystals were obtained when the films were annealed under high oxygen pressures, namely 5?×?10(1)?Torr. The morphology of the films was also investigated by employing an AFM technique. It was observed that increase of the annealing pressure results in the formation of larger grains. It was also found that the electrical resistivity of the rutile films strongly increased by about three orders of magnitude when the annealing pressure increased from 5?×?10(-4) to 5?×?10(1)?Torr.  相似文献   

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