Effect of strain on charge density wave order in α-U

The effect of strain on charge density wave (CDW) order in $\alpha$-U is investigated within the framework of relativistic density-functional theory. The energetical stability of $\alpha$-U with CDW distortion is enhanced by the tensile strain along $a$ and $b$ axes, which is similar to the case of negative pressure and normal. However, the tensile strain along $c$ axis suppresses the energetical stability of CDW phase. This abnormal effect could be understood from the emergence of a new one-dimensional atomic chain along $c$ axis in $\alpha$-U. Furthermore, this effect is supported by the calculations of Fermi surface and phonon mode, in which the topological objects and the dynamical instability show opposite behaviors between strains along $a$/$b$ and $c$ axes.     

体积应变对立方钛酸铅电子结构和光学性质的影响

本文利用第一性原理方法计算并分析了体积应变(-11%~11%)对立方顺电相PbTiO₃的结构、稳定性、电子结构和光学性质的影响。研究发现体积应变后PbTiO₃形成焓增大,稳定性下降,其中压应变对其稳定性的影响比拉应变大。当受到拉伸应变时,立方PbTiO₃由直接带隙半导体变为间接带隙半导体,且带隙随应变增大呈先增大后降低的趋势。在发生压应变时,从复介电函数、复折射率及吸收系数的分析结果可知,在自然光照下PbTiO₃的光吸收能力仅在个别波段有所增大,但总体呈减弱趋势,当产生拉伸应变时,介电峰、吸收峰红移,表明PbTiO₃在可见光范围内光吸收能力增强,并且当应变增大到11%时,PbTiO₃的吸收能力远高于本征立方相。     

MECHANICAL ANALYSIS OF TOROFLUX

流动环是一款魔术玩具,具有丰富的力学行为。制作流动环时应用了预应力储存技术,使得环内部储存了弹性弯曲变形能。一经外界扰动,流动环会迅速张开,进入一种新的稳定平衡状态;若给张开的流体环输入某种形式的能量,环会合拢,恢复原有的稳定平衡状态。本文从能量的角度对流动环张开与合拢等现象进行力学分析。     

3D Organic–Inorganic Perovskite Ferroelastic Materials with Two Ferroelastic Phases: [Et3P(CH2)2F][Mn(dca)3] and [Et3P(CH2)2Cl][Mn(dca)3]

Organic–inorganic hybrid perovskite-type multiferroics have attracted considerable research interest owing to their fundamental scientific significance and promising technological applications in sensors and multiple-state memories. The recent achievements with divalent metal dicyanamide compounds revealed such malleable frameworks as a unique platform for developing novel functional materials. Herein, two 3D organic–inorganic hybrid perovskites [Et₃P(CH₂)₂F][Mn(dca)₃] ( 1 ) and [Et₃P(CH₂)₂Cl][Mn(dca)₃] ( 2 ) (dca=dicyanamide, N(CN)₂⁻) are presented. Accompanying the sequential phase transitions, they display a broad range of intriguing physical properties, including above room temperature ferroelastic behavior, switchable dielectricity, and low-temperature antiferromagnetic ordering (T_c=2.4 K for both 1 and 2 ). It is also worth noting that the spontaneous strain value of 1 is far beyond that of 2 in the first ferroelastic phase, as a result of the precise halogen substitution. From the point view of molecular design, this work should inspire further exploration of multifunctional molecular materials with desirable properties.     

Effect of biaxial strain and hydrostatic pressure on the magnetic properties of bilayer CrI3

Two-dimensional van der Waals magnetic materials are intriguing for applications in the future spintronics devices, so it is crucial to explore strategy to control the magnetic properties. Here, we carried out first-principles calculations and Monte Carlo simulations to investigate the effect of biaxial strain and hydrostatic pressure on the magnetic properties of the bilayer CrI₃. We found that the magnetic anisotropy, intralayer and interlayer exchange interactions, and Curie temperature can be tuned by biaxial strain and hydrostatic pressure. Large compressive biaxial strain may induce a ferromagneticto-antiferromagnetic transition of both CrI₃ layers. The hydrostatic pressure could enhance the intralayer exchange interaction significantly and hence largely boost the Curie temperature. The effect of the biaxial strain and hydrostatic pressure revealed in the bilayer CrI₃ may be generalized to other two-dimensional magnetic materials.     

Rate sensitivity and deformation mechanism of semi-crystalline polymers during instrumented indentation

Instrumented indentation tests using both constant loading rate (CLR) and continuous stiffness measurement (CSM) operation modes were performed to investigate the deformation mechanism and their sensitivity to the deformation rate in semi-crystalline polymers through the quantitative analysis of load-depth loading and unloading curves. The strain rate was constant during the CSM tests, while the strain rate decreased with the increasing of loading time in CLR tests. The mechanical response mechanism of the semi-crystalline polymers to these tests was very complicated because of the combined effects of strain-hardening in the crystal phase and strain-softening in the amorphous phase. Results show that the loading index m reflects the strain-hardening or strain-softening response during indentation. When m > 2, the mechanical response was due to the strain-hardening, and when m < 2, the response was due to strain-softening. A method based on the measured contact hardness was proposed to obtain the unloading stiffness, and the other mechanical parameters could then be determined according to the unloading stiffness.     

The application of the Lattice Boltzmann method to the one-dimensional modeling of pulse waves in elastic vessels

The one-dimensional nonlinear equations for the blood flow motion in distensible vessels are considered using the kinetic approach. It is shown that the Lattice Boltzmann (LB) model for non-ideal gas is asymptotically equivalent to the blood flow equations for compliant vessels at the limit of low Knudsen numbers. The equations of state for non-ideal gas are transformed to the pressure-luminal area response. This property allows to model arbitrary pressure-luminal area relations. Several test problems are considered: the propagation of a sole nonlinear wave in an elastic vessel, the propagation of a pulse wave in a vessel with varying mechanical properties (artery stiffening) and in an artery bifurcation, in the last problem Resistor–Capacitor–Resistor (RCR) boundary conditions are considered. The comparison with the previous results shows a good precision.     

Efficient Quantum Dot Light-Emitting Diodes Based on Well-Type Thick-Shell CdxZn1−xS/CdSe/CdyZn1−yS Quantum Dots

Device grade quantum dots (QDs) require QDs ensembles to retain their original superior optical properties as in solution. QDs with thick shells are proven effective in suppressing the inter-dot interaction and preserving the emission properties for QDs solids. However, lattice strain–induced defects may form as the shell grows thicker, resulting in a notable photoluminescence quenching. Herein, a well-type Cd_xZn_1−xS/CdSe/Cd_yZn_1−yS QDs is proposed, where ternary alloys CdZnS are adopted to match the lattice parameter of intermediate CdSe by separately adjusting the x and y parameters. The resultant thick-shell Cd_0.5Zn_0.5S/CdSe/Cd_0.73Zn_0.27S QDs reveal nonblinking properties with a high PL QY of 99% in solution and 87% in film. The optimized quantum dot light-emitting diodes (QLEDs) exhibit a luminance of 31547.5 cd m⁻² at the external quantum efficiency maximum of 21.2% under a bias of 4.0 V. The shell thickness shows great impact on the degradation of the devices. The T₅₀ lifetime of the QLEDs with 11.2 nm QDs reaches 251 493 h, which is much higher than that of 6.5 and 8.4 nm QDs counterparts. The performances of the well-type thick-shell QLEDs are comparable to state-of-the-art devices, suggesting that this type of QDs is a promising candidate for efficient optoelectronic devices.     

水硬性石灰合成及拉破坏特性试验研究

水硬性石灰在欧洲石质文物修复和加固中获得了很大成功。我国的石质文物主要是砂岩,水硬性石灰的修复效果不好。为满足我国石质文物修复和加固的需求,本文以石灰石和黏土为原料,在950℃煅烧不同时间,制备出水硬性石,对试样的成分、微观形貌、收缩率、抗拉强度和拉破坏过程等进行了研究。结果表明:(1)试样中含有水硬性成分2CaO·SiO2(C2S);煅烧8h时,成分与欧洲水硬性石灰NHL5接近;1.5CaO·SiO2·xH2O(C-S-H)和CaCO3的含量随龄期的增加逐渐增加。(2)龄期1~3d,收缩率较小;龄期4~6d,收缩率以线性规律增加;7d以后,收缩率趋于稳定。(3)局部变形区随拉应力的增加而变大,邻近局部变形区逐渐合并,形成面积更大的应变局部化带;载荷超过峰值后,产生微裂隙;随载荷进一步增加,微裂隙扩展,贯穿整个试件,发展成宏观裂隙,使试件破坏。(4)抗拉强度随龄期的增加而增加,水硬性石灰中C-S-H、CaCO3等相互交织,构成空间致密体,使试件力学强度提高。合成的水硬性石灰物理力学性能与欧洲水硬性石灰NHL5相近,并且成分均匀、可控,在石质文物修复和加固工程中具有良好应用前景。