Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths

The minimum energy path (MEP) of the reaction, CF₃CHFCF₃ + H → transition state (TS) → CF₃CFCF₃ + H₂, has been computed at different ab initio levels and with density functional theory (DFT) using different functionals. The computed B3LYP/6‐31++G**, BH&HLYP/cc‐pVDZ, BMK/6‐31++G**, M05/6‐31+G**, M05‐2X/6‐31+G**, UMP2/6‐31++G**, PUMP2/6‐31++G**//UMP2/6‐31++G**, RCCSD(T)/aug‐cc‐pVDZ//UMP2/6‐31++G**, RCCSD(T)/aug‐cc‐pVTZ(spd,sp)//UMP2//6‐31++G**, RCCSD(T)/CBS//M05/6‐31+G**, and RCCSD(T)/CBS//UMP2/6‐31++G** MEPs, and associated gradients and Hessians, were used in reaction rate coefficient calculations based on the transition state theory (TST). Reaction rate coefficients were computed between 300 and 1500 K at various levels of TST, which include conventional TST, canonical variational TST (CVT) and improved CVT (ICVT), and with different tunneling corrections, namely, Wigner, zero‐curvature, and small‐curvature (SCT). The computed rate coefficients obtained at different ab initio, DFT and TST levels are compared with experimental values available in the 1000–1200 K temperature range. Based on the rate coefficients computed at the ICVT/SCT level, the highest TST level used in this study, the BH&HLYP functional performs best among all the functionals used, while the RCCSD(T)/CBS//MP2/6‐31++G** level is the best among all the ab initio levels used. Comparing computed reaction rate coefficients obtained at different levels of theory shows that, the computed barrier height has the strongest effect on the computed reaction rate coefficients as expected. Variational effects on the computed rate coefficients are found to be negligibly small. Although tunneling effects are relatively small at high temperatures (～1500 K), SCT corrections are significant at low temperatures (～300 K), and both barrier heights and the magnitudes of the imaginary frequencies affect SCT corrections. © 2012 Wiley Periodicals, Inc.     

铁磁和反铁磁双层膜中铁磁共振的研究

采用微磁学理论研究了铁磁/反铁磁双层膜中的铁磁共振现象.本模型将铁磁薄层抽象为一个单晶,具有立方磁晶各向异性和单轴磁晶各向异性,而反铁磁层视为厚度趋近于半无穷,且只有单轴磁晶各向异性.推导出了该系统的铁磁共振频率和频率谱宽度的解析式.数值计算表明,铁磁共振模式分两支,取决于立方磁晶各向异性.而界面的交换耦合,是磁易轴具有单向性的起因.     

Asymmetric magnetization reversal behavior and noncollinear anisotropies in exchange-bias system

The effect of noncollinearity between unidirectional and uniaxial anisotropies on asymmetric magnetization reversal of ferromagnet/antiferromagnet (FM/AFM) bilayer has been investigated. The results show the emergence of noncollinear anisotropies comes from the competition among applied magnetic field, magnetic anisotropy and exchange coupling in FM/AFM interface. The noncollinearity can lead to the asymmetry of hysteresis loop of FM/AFM bilayer. However, when the magnetic field is applied along the uniaxial anisotropy axis of FM layer, the hysteresis loop of FM/AFM bilayer is always symmetry independence of the noncollinear angle. Our results indicate that the asymmetry not only originates from the noncollinearity but also depends on the applied magnetic field orientation. Moreover, the asymmetry of hysteresis loop is always along with the appearance of unequivalence for magnetization reversal of FM/AFM bilayer, and there is a periodicity of π with orientation of applied field for its periodicity independence of the angle of the noncollinearity between the uniaxial and unidirectional anisotropies. The results can help us to open additional avenues to tailor the future advance magnetic device.     

Thickness dependence of positive exchange bias in ferromagnetic/antiferromagnetic bilayers

For the ferromagnetic (FM)/antiferromagnetic (AFM) bilayers, both negative and positive exchange bias H_E have been observed for low and high cooling field H_CF, respectively. The thickness dependence of H_E and coercivity H_C have been investigated for the cases of negative and positive H_E. It is found that the negative H_E and the positive one have similar FM thickness dependence that is attributed to the interfacial nature of exchange bias. However, the AFM thickness dependence of positive H_E is completely contrary to that of the negative one, which clearly demonstrates that the AFM spins play different roles for the cases of positive and negative H_E. In particular, the AFM thickness of positive H_E was first highlighted by an AFM spin canting model. These results should be attributed to the interfacial spin configuration after field cooling procedure.     

Spin-flop coupling and exchange anisotropy in ferromagnetic/antiferromagnetic bilayers

By investigating the antiferromagnetic spin configuration, the exchange anisotropy and the interfacial spin-flop coupling in ferromagnetic/antiferromagnetic (FM/AF) bilayers have been discussed in detail. The results show that there are four possible cases for the AF spins, namely the reversible recovering case, irreversible half-rotating case, irreversible reversing and irreversible half-reversing cases. Moreover, the realization of the cases strongly depends on interface quadratic coupling, interface spin-flop (biquadratic) coupling and AF thickness. The magnetic phase diagram in terms of the AF thickness t_AF, the interfacial bilinear coupling J₁ and the spin-flop coupling J₂ has been constructed. The corresponding critical parameters in which the exchange bias will occur or approach saturation have been also presented. Specially, the small spin-flop exchange coupling may result in an exchange bias without the interfacial bilinear exchange coupling. However, in general, the spin-flop exchange coupling can weaken or eliminate the exchange bias, but always enhances the coercivity greatly.     

Tuning Exchange Anisotropy of Exchange-Biased System

Exchange anisotropy in FM/AFM bilayers has given a lot of static magnetization properties such as enhanced coercivity and magnetization loop shifts. These phenomena are primarily from the effective anisotropies introduced into a ferromagnet by exchange coupling with a strongly anisotropic antiferromagnet. These effective anisotropies can also be used to explain the dynamic consequences of exchange-biased bilayers. In this article, the dynamic consequences such as exchange-induced susceptibility, exchange-induced permeability, and the corresponding domain wall characteristics in the exchange-biased structures of ferromagnet/antiferromagnet1/antiferromagnet2 are studied. The results show that the second antiferromagnetic layer can largely affect the dynamic consequences of exchange-biased bilayers. Especially in the case of critical temperature, the effects become more obvious. Practically, the exchange anisotropy of biased bilayer system can be tuned by exchange coupling with the second antiferromagnetic layer.     

铁磁/反铁磁双层膜系统中的磁畴动力学行为

比较了铁磁单层膜与铁磁/反铁磁双层膜结构中的磁畴演化行为, 发现由于反铁磁层膜对铁磁层膜的耦合作用使得系统的磁畴壁厚度、 磁畴壁等效质量、磁畴壁移动速度等发生了改变, 系统的矫顽场增强, 并出现了交换偏置场. 文章具体研究了反铁磁层耦合作用下其磁畴壁厚度、 等效质量以及磁畴壁移动速度等与反铁磁层的净磁化、 磁各向异性、界面耦合强度以及温度等的关系; 并研究了其对铁磁/反铁磁双层膜中的交换偏置场、矫顽场的影响. 进而 从磁畴结构的形成及其演化上揭示了铁磁/反铁磁双 层膜中出现交换偏置以及矫顽场增加的物理机制.     

Scaling of Yb-doped photonic crystal fiber to 200 μm core diameter for high beam quality laser output

The rare earth-doped active fibers not only have ten thousands of square-micron core-area but also deliver a laser with near-diffraction-limited beam quality. However, they have been studied little. In this paper, we design a 200-μm-corediameter Yb~(3+)-doped photonic crystal fiber with a large pitch in the air-hole cladding region. Simulations demonstrate that only fundamental mode(FM) with a mode field area(MFA) of ～ 28000 μm~2 can be amplified and propagated at the gain saturation, and the beam quality M~2 is about 1.5. It is predicted that almost 105 m J single-pulse energy is available from such a 1.5-meter-length fiber.     

铁磁/反铁磁双层薄膜中自旋波特性研究

本文在一维海森堡模型的基础上,采用界面参数化方法,研究了非周期性边界条件下,铁磁/反铁磁双层薄膜中自旋波低温激发问题.重点讨论了表面各项异性对薄膜中自旋波谱、色散关系的影响.结果表明:表面各向异性对铁磁层中自旋波谱影响较大,对色散关系影响甚微。     

铁磁球/反铁磁纳米体系磁滞回线的Monte Carlo模拟

利用经典Heisenberg模型和Monte Carlo方法研究外磁场和反铁磁磁晶各向异性、交换相互作用对铁磁球均匀嵌入到反铁磁基体中的铁磁/反铁磁纳米体系磁滞回线的影响.模拟结果显示,外加反向最大磁场不同时,磁滞回线形状不同.当磁场正向增加时,体系的磁化强度会产生一个跃变,但跃变高度与反向场最大值无关.反铁磁磁晶各向异性越大,体系的交换偏置现象越明显,且磁化强度回到饱和值所需的外磁场越大.随着反铁磁基体交换相互作用的增大,在正向和负向磁场区域还可能出现新的磁滞现象.