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排序方式: 共有3106条查询结果,搜索用时 15 毫秒
1.
Liuhua Xie 《中国物理 B》2022,31(6):67103-067103
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. 相似文献
2.
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。 相似文献
3.
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。 相似文献
4.
Hideya Sugimoto Masanori Tachikawa Taro Udagawa 《International journal of quantum chemistry》2019,119(10):e25895
The hydrogen transfer reaction in the reaction of HOSO + NO2 with and without H2O have been investigated using multicomponent quantum-mechanics method, which can directly take nuclear quantum effect (NQE) of light nuclei into account. For the case of the reaction without H2O, our calculation reveals that the reaction leading to trans-HONO is preferred. For the reaction with H2O, water-non-mediated and water-mediated (hydrogen-relay) hydrogen transfer mechanism are investigated. The NQE of hydrogen nucleus lowers the relative energy of the stationary point structures and reduces the activation barrier of the reactions. The largest stabilization is found in the transition state structure of the hydrogen-relay type reaction. H/D isotope effects for the reactions are also analyzed. In particular, H/D isotope effect on the activation barrier is analyzed in detail with the aid of the active strain model. 相似文献
5.
Meng-Meng Zhao Lin Zhou Ping-Ping Shi Xuan Zheng Xiao-Gang Chen Ji-Xing Gao Lei He Prof. Dr. Qiong Ye Prof. Dr. Cai-Ming Liu Prof. Dr. Da-Wei Fu 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(25):6447-6454
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 (Tc=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. 相似文献
6.
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. 相似文献
7.
Erqiang Liu Jianguo Wu Huaying Li Haitao Liu Guanghui Zhao Lingyu Kong Jinbao Lin Gesheng Xiao You Jia 《Journal of polymer science. Part A, Polymer chemistry》2021,59(5):451-461
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. 相似文献
8.
Dr. Dennis Svatunek Nicole Houszka Dr. Trevor A. Hamlin Prof. Dr. F. Matthias Bickelhaupt Dr. Hannes Mikula 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(3):754-758
The strain-promoted alkyne-azide cycloaddition (SPAAC) is the most commonly employed bioorthogonal reaction with applications in a broad range of fields. Over the years, several different cyclooctyne derivatives have been developed and investigated in regard to their reactivity in SPAAC reactions with azides. However, only a few studies examined the influence of structurally diverse azides on reaction kinetics. Herein, we report our investigations of the reactivity of primary, secondary, and tertiary azides with the cyclooctynes BCN and ADIBO applying experimental and computational methods. All azides show similar reaction rates with the sterically non-demanding cyclooctyne BCN. However, due to the increased steric demand of the dibenzocyclooctyne ADIBO, the reactivity of tertiary azides drops by several orders of magnitude in comparison to primary and secondary azides. We show that this chemoselective behavior of tertiary azides can be exploited to achieve semiorthogonal dual-labeling without the need for any catalyst using SPAAC exclusively. 相似文献
9.
The Finite Element Model Updating (FEMU) technique is an inverse method that enables to arrive at a complete solution to the problem of diffuse necking of a thick tensile specimen. Conventionally, FEMU relies on the identification of a phenomenological strain hardening law that inherently limits the accuracy of the method due to the predefined character of the adopted strain hardening law. A high-resolution multi-linear post-necking strain hardening model enables to describe more generically the actual strain hardening behaviour. A numerical concept study is used to scrutinise the identification of such a model using FEMU. It is shown that, unlike progressive identification strategies, a global identification strategy followed by a smoothing operation based on area conservation yields sufficiently accurate results. To study the experimental feasibility, the latter strategy is used to identify the post-necking strain hardening behaviour of a thick S690QL high-strength steel. To this purpose, a notched tensile specimen was loaded up to fracture, while the elongation was measured using Digital Image Correlation (DIC). It is shown that the global identification strategy suffers from experimental noise associated with DIC and the load signal. 相似文献
10.