一种由自由电子能带模型计算费米能级的方法

对面心立方（fcc)、体心立方（bcc)和六角密堆积（hcp)三种不同结构的晶体,在假设它们的原胞中包含8个价电子并将价电子近似为自由电子的情况下,采用“自由电子气理论”和“自由电子能带模型”,研究其根据费米球确定的费米能级EF与根据自由电子能带模型计算的平均键能Em。研究结果表明,由自由电子能带模型计算所得3种不同结构晶体（因而电子密度也不一样）的平均键能Em等于各自自由电子系统的费米能级EF。平均键能Em是我们在异质结带阶理论计算中建议的一种参考能级,研究结果在深化对平均键能Em物理实质认识的同时,提供了一种借助于自由电子能带模型计算自由电子系统费米能级EF的新方法。     

Theoretical kinetic study on the decomposition of 1,5‐diaminotetrazole

1,5‐Daminotetrazole (DAT) is of much interest because of the practical significance and the diversity of characteristics. The study on the decomposition pathway and the kinetics of DAT has been performed based on the quantum chemistry theory. The minimum energy path (MEP) calculation has shown that NH₂N₃ and NH₂CN are the initially detected products of DAT. And the structures of reactant, products and transition state were optimized with MP2 methods using 6‐311G** basis sets, and the energies were refined using CCSD(T)/6‐311G** levels of theory. The calculated rate constants were obtained using the conventional transition‐state theory (TST) and the canonical variational transition‐state theory (CVT) methods. The calculation results indicated that the energy barrier of decomposition reaction is 47.98 kcal mol^?1 and the variational effect is small. In addition, the rate constants and the Arrhenius experience formula of DAT decomposition have been obtained between 200 and 2500 K temperature regions. The fitted three‐parameter expressions calculated using the TST and CVT methods are (TST) and (CVT). This work may provide the theoretical support for further experimental synthesis and testing. Copyright © 2015 John Wiley & Sons, Ltd.     

In situ X‐ray data collection and structure phasing of protein crystals at Structural Biology Center 19‐ID

A prototype of a 96‐well plate scanner for in situ data collection has been developed at the Structural Biology Center (SBC) beamline 19‐ID, located at the Advanced Photon Source, USA. The applicability of this instrument for protein crystal diffraction screening and data collection at ambient temperature has been demonstrated. Several different protein crystals, including selenium‐labeled, were used for data collection and successful SAD phasing. Without the common procedure of crystal handling and subsequent cryo‐cooling for data collection at T = 100 K, crystals in a crystallization buffer show remarkably low mosaicity (<0.1°) until deterioration by radiation damage occurs. Data presented here show that cryo‐cooling can cause some unexpected structural changes. Based on the results of this study, the integration of the plate scanner into the 19‐ID end‐station with automated controls is being prepared. With improvement of hardware and software, in situ data collection will become available for the SBC user program including remote access.     

Phase transitions in a holographic s $$$$ p model with back-reaction

In a previous paper (Nie et al. in JHEP 1311:087, arXiv:1309.2204 [hep-th], 2013), we presented a holographic s \(+\) p superconductor model with a scalar triplet charged under an SU(2) gauge field in the bulk. We also study the competition and coexistence of the s-wave and p-wave orders in the probe limit. In this work we continue to study the model by considering the full back-reaction. The model shows a rich phase structure and various condensate behaviors such as the “n-type” and “u-type” ones, which are also known as reentrant phase transitions in condensed matter physics. The phase transitions to the p-wave phase or s \(+\) p coexisting phase become first order in strong back-reaction cases. In these first order phase transitions, the free energy curve always forms a swallow tail shape, in which the unstable s \(+\) p solution can also play an important role. The phase diagrams of this model are given in terms of the dimension of the scalar order and the temperature in the cases of eight different values of the back-reaction parameter, which show that the region for the s \(+\) p coexisting phase is enlarged with a small or medium back-reaction parameter but is reduced in the strong back-reaction cases.     

First-principles calculation of structural stability,lattice dynamic and thermodynamic properties of BeX (X = S,Se and Te) compounds under high pressure

The phase transitions, lattice dynamical and thermodynamic properties of BeS, BsSe and BeTe at high pressure have been investigated with the density functional theory. The calculated equilibrium structural parameters agree well with the available experimental and theoretical values. The phase transition pressures from the zinc-blende (ZB) to the nickel arsenide (NiAs) phase of these compounds are determined. The calculated phonon dispersion curves of these compounds in ZB phase at zero pressure do not show any anomaly or instability. Dynamically, the ZB phase of BeS, BeSe and BeTe is found to be stable near transition pressures P_T. Within the quasiharmonic approximation, the thermodynamic properties including the thermal expansion coefficient, heat capacity at constant volume, heat capacity at constant pressure and entropy are predicted.     

Al,Fe, Mg掺杂Li2MnSiO4的电子结构和电化学性能的第一性原理研究

硅酸锰锂作为锂离子电池正极材料因具有高的理论电容量而一直备受关注, 但其较低的导电率和较差的循环性能阻碍了进一步的发展. 采用第一性原理广义梯度近似GGA+U的方法, 研究了Al, Fe, Mg掺杂Li₂MnSiO₄的电子结构、 脱嵌锂电压和导电性. 研究发现, Al 掺杂的Li₂Mn_0.5Al_0.5SiO₄结构中载流子的数目增加, 电子自旋向上和向下的态密度均穿过费米能级, 呈现金属特性, 提高了体系的导电率. 脱锂Li_xMnSiO₄ (x=1, 0)结构中, 通过计算一次脱锂相结构的形成能得到Al掺杂的一次脱锂结构最稳定, 并且Al掺杂的脱锂相结构体积变化小, 有利于材料循环性能的提高, 同时第一个锂离子脱嵌电压与未掺杂时(4.2 V)相比降低到2.7 V. Fe掺杂降低了Li₂MnSiO₄的带隙, 第一个锂离子脱嵌电压降低到3.7 V. 研究表明, Al的掺杂效果优于Fe和Mg, 更利于硅酸锰锂电化学性质的提高.     

质子与金属布线层核反应对微纳级静态随机存储器单粒子效应的影响分析

金属布线层对微纳级静态随机存储器(static random access memory, SRAM) 质子单粒子效应敏感性的影响值得关注. 利用Geant4针对不同能量(30 MeV, 100 MeV, 200 MeV和500 MeV)的质子与微纳级SRAM器件的核反应过程开展计算, 研究了核反应次级粒子的种类、线性能量传输值(linear energy transfer, LET)及射程情况, 尤其对高LET 值的核反应次级粒子及其射程开展了详细分析. 研究表明, 金属布线层的存在和质子能量的增大为原子序数大于或等于30的重核次级粒子的产生创造了条件, 器件体硅区中原子序数大于60的重核离子来源于质子与钨材料的核反应, 核反应过程中的特殊作用机理会生成原子序数在30至50之间的次级粒子, 且质子能量的增大有助于这种作用机理的发生, 原子序数在30至50之间的次级粒子在器件体硅区的LET值最大约为37 MeV·cm²/mg, 相应射程可达到几微米, 对于阱深在微米量级的微纳级SRAM器件而言, 有引发单粒子闩锁的可能. 研究结果为空间辐射环境中宇航器件的质子单粒子效应研究提供理论支撑.     

Redshift drift constraints on f(T) gravity

We explore the impact of the Sandage−Loeb (SL) test on the precision of cosmological constraints for f(T) gravity theories. The SL test is an important supplement to current cosmological observations because it measures the redshift drift in the Lyman-α forest in the spectra of distant quasars, covering the “redshift desert” of 2≲z≲5. To avoid data inconsistency, we use the best-fit models based on current combined observational data as fiducial models to simulate 30 mock SL test data. We quantify the impact of these SL test data on parameter estimation for f(T) gravity theories. Two typical f(T) models are considered, the power-law model f(T)_PL and the exponential-form model f(T)_EXP. The results show that the SL test can effectively break the existing strong degeneracy between the present-day matter density Ω_m and the Hubble constant H₀ in other cosmological observations. For the considered f(T) models, a 30-year observation of the SL test can improve the constraint precision of Ω_m and H₀ enormously but cannot effectively improve the constraint precision of the model parameters.     

航天通用测发控软件平台设计与应用

随着我国航天器频繁发射的常态化,对航天测发控软件技术的要求也逐渐提高,主要表现在提高软件通用性、自动化程度和数据处理能力三个方面。本文在分析测发控业务需求的基础上,提出了测发控信息全过程可配置、测试数据通用化处理、测试实时判读和试验数据快速后处理的方法,构建了航天通用测发控软件平台,实现了测发控软件的型号通用化,降低了软件研制成本,减少了现场测试人员和现场测试时间,提高了飞行器测发控效率。     

HL-2M 环向场线圈水冷数值模拟与分析

建立了环向场线圈的水冷计算模型,根据热传导和对流换热方程进行了数值模拟分析。计算结果表明：指形接头与铜板的界面接触热阻和接触电阻对指形接头的温升影响较大,但在平顶电流为140kA 及其电流平顶7s 时,由焦耳热引起的最高温升40℃以下,故环向场线圈的温度均不会超过80℃,且15min 后TF 线圈温度均降至30℃以下。在平顶电流为190kA 时,线圈通电持续时间可根据界面实测接触热阻、接触电阻以及线圈初始温度来确定。