电场、应力和电荷态对Ti2CO2电子性质调控的理论研究

MXene是一类具备丰富物理化学性质的新型二维过渡金属碳化物,在储能、催化、复合材料、发光材料等领域都表现出潜在的应用前景。元素掺杂、结构缺陷、表面功能化、外加电场、外加应力等方法是调节二维材料性能的有效手段。作为厚度最小和最轻的含钛MXene材料,Ti2CO2具有间接半导体特性,本工作研究外加电场、外加应力和电荷态等条件对Ti2CO2电学性能的调控。结果表明:无缺陷Ti2CO2原胞的带隙随着外加电场的增强而变小。在Ti2CO2体系中,碳空位较易形成。研究发现拉伸应力可以改变含碳空位体系的导电能力,费米能级附近的能带随着拉伸应力的增大而逐渐平滑。研究还发现电荷态会改变含碳空位2×2×1 Ti2CO2超胞的能带结构,随着电荷态的增加,体系费米能级的位置逐渐降低,且电荷态为+2时,含碳空位2×2×1 Ti2CO2超胞表现出半导体特性,带隙类型转变为直接带隙,带隙值为0.489 eV。

城市区级公共图书馆事业建设刍议

今年是中华人民共和国成立40周年,也是我国图书馆事业发展经历了不平凡的40年。40年来,我国图书馆事业的发展大体经历了建国初期的恢复发展阶段、十年动乱期间的损失破坏阶段、党的十一届三中全会后拨乱反正阶段及十年来的改革发展阶段。我国图书馆事业发展的历史经验说明:图书馆事业同党的各项事业是紧密相联不可分割的。

AISL:一个基于LAMMPS的XFEL辐照损伤自动化模拟程序

在高强度X射线辐照下,X射线自由电子激光(X-ray Free-electron Laser,XFEL)装置的光学元件薄膜产生的大量辐照缺陷会导致材料结构损伤,引起宏观性能退化,从而影响其服役寿命,进而影响到XFEL装置的可靠性和稳定性。为了研究材料辐照缺陷过程以及方便耐辐照材料的数据积累,提供了一种基于Python语言的自动化辐照模拟程序AISL(Automatic Irradiation Simulation based on LAMMPS),以支持采用分子动力学方法模拟XFEL对材料的辐照损伤进行微观研究。AISL实现了模拟任务的自动化工作流管道,包括高通量计算任务的管理和执行,计算数据的高可靠存储和热力学信息的后处理。基于AISL在XFEL光学元件金属薄膜辐照损伤模拟的应用实例研究,表明了AISL是一种便捷开展高通量自动化的辐照模拟研究的有效方法,能够显著提高基于LAMMPS的材料辐照损伤模拟计算效率。

湖北六国化工节能技改项目试车成功

本报讯日前，湖北六国化工“硫酸低温位热能回收利用节能技改项目”提前工期24天试车投运成功。

湖北六国成为省级高新技术企业

本报讯近日,湖北省科学技术厅、湖北省财政厅、湖北省国家税务局、湖北省地方税务局联合发文,批准湖北六国化工公司为湖北省高新技术企业。今后,该公司将充分利用湖北省高新技术企业的鼓励政策,抢抓机遇,坚持"精细化、低碳化、高端化、多元化、绿色化"发展方向。

The effect of Nb additive on Te-induced stress corrosion cracking in Ni alloy: a first-principles calculation

Nb can improve the resistance of Ni-based Hastelloy N alloy to Te-induced intergranular embrittlement.First-principles calculations are performed to research this mechanism by simulating the Ni(111) surface and the 5(012) grain boundary. The calculated adsorption energy suggests that Te atoms prefer diffusing along the grain boundary to forming the surface-reaction layer with Nb on surface of the Ni alloy. First-principles tensile tests show that the Nb segregation can enhance the cohesion of grain boundary. The strong Nb-Ni bonding can prevent the Te migration into the inside of the alloy. According to the Rice-Wang model, the strengthening/embrittling energies of Nb and Te are calculated, along with their mechanical and chemical components.The chemical bonds and electronic structures are analyzed to uncover the physical origin of the different effects of Te and Nb. Our work sheds lights on the effect of Nb additive on the Te-induced intergranular embrittlement in Hastelloy N alloy on the atomic and electronic level.

Temperature and carrier-density dependent excitonic absorption spectra of semiconductor quantum wires

In this paper,we present a theoretical study on excitonic absorption spectra of one-dimensional semiconductor quantum wires.The carrier-carrier scattering is treated by the second Bom approximation in the Markovian limit.The absorption spectra of different carrier densities and temperatures are discussed.The excitonic absorption peak position and width show complicated dependence on carrier density and temperature,indicating the importance of carrier-carrier scattering.The behavior can be understood by the cooperative effects of exchange self-energy and Coulomb correlation due to carrier-carrier scattering.

Atomistic Simulations of the Effect of Helium on the Dissociation of Screw Dislocations in Nickel

The interactions of He with dissociated screw dislocations in face-centered-cubic （fcc） Ni are investigated by using molecular dynamics simulations based on an embedded-atom method model. The binding and formation energies of interstitial He in and near Shockley partial cores are calculated. The results show that interstitial He atoms at tetrahedral sites in the perfect fee lattice and atoms occupying sites one plane above or below one of the two Shockley partial cores exhibit the strongest binding energy. The attractive or repulsive nature of the interaction between interstitial He and the screw dislocation depends on the relative position of He to these strong binding sites. In addition, the effect of He on the dissociation of screw dislocations are investigated. It is found that Fie atoms homogeneously distributed in the glide plane can reduce the stacking fault width.

Edge effects on the characteristics of uranium diffusion on graphene and graphene nanoribbons

The first principles density-functional theoretical calculations of U adatom adsorption and diffusion on a planar graphene and quasi-one-dimensional graphene nanoribbons（GNRs） are performed. An energetic preference is found for U adatom diffusing to the hollow sites of both graphene and GNRs surface. A number of U distinctive diffusion paths either perpendicular or parallel to the ribbon growth direction are examined. The edge effects are evidenced by the calculated energy barriers of U adatom diffusion on armchair and zigzag nanoribbons surfaces. The calculation results indicate that the diffusion of U adatom from the inner site toward the edge site is a feasible process, particularly in zigzagGNR. It is viable to control the initial morphology of nuclear carbon material to retard the diffusion and concentration of nuclides.

First-principles study of two new boron nitride structures:C12-BN and O16-BN

Based on the first-principles method,we predict two new stable BN allotropes:C12-BN and O16-BN,which belong to cubic and orthorhombic crystal systems,respectively.It is confirmed that both the phases are thermally and dynamically stable.The results of molecular dynamics simulations suggest that both the BN phases are highly stable even at high temperatures of 1000 K.In the case of mechanical properties,C12-BN has a bulk modulus of 359 GPa and a hardness of 43.4 GPa,making it a novel superhard material with potential technological and industrial applications.Electronic band calculations reveal that both C12-BN and O16-BN are insulators with direct band gaps of 3.02 e V and 3.54 e V,respectively.The XRD spectra of C12-BN and O16-BN are also simulated to provide more information for possible experimental observation.Our findings enrich the BN allotrope family and are expected to stimulate further experimental interest.

Molecular Dynamics Simulation of Damage to Coiled Carbon Nanotubes under C Ion Irradiation

The stability of coiled carbon nanotubes under C ion irradiation is investigated by molecular dynamics simulations.The defect statistics shows that small curvature coiled carbon nanotubes have better radiation tolerance than normal straight carbon nanotubes.To understand the effect of the curvature on defect production,the threshold displacement energies for the upper and lower walls,as well as those for the side parts,are calculated.The results show that the lower wall has better radiation tolerance than the upper wall.For the upper wall,a small increase in the curvature of nanotube axis gives rise to an increase in the radiation tolerance and then a decrease with the curvature becomes larger.However,for the lower wall,as the curvature of the nanotube axis increases,the radiation tolerance increases as the bonds compressed slightly in our simulation.

Quantum Confinement Effects in Dynamically Screened Quasi-One-DimensionalSystems

We theoretically study the quantum confinement effects on the self-energies of electrons and holes in quasi-onedimensional semiconductor systems.It is found that the effective Coulomb interactions are enhanced with the increase in lateral confinement and the decrease in confinement size.The single-particle self-energies of electrons and holes are calculated in dynamic plasmon pole approximation within the GW approximation,where G refers to Green’s function and W is the dynamically screened Coulomb interaction.The real and imaginary parts of the self-energies have a strong dependence on the effective Coulomb interactions.

Charge and Mass Effects on Low Energy Ion Channeling in Carbon Nanotubes

Channeling phenomena of He,Ne,Ar and Kr ions at energy(200–5000 eV)in single-wall carbon nanotubes(SWCNTs)are investigated by molecular dynamics simulation with analytical potentials.The critical angles for the particles to be channeled in an SWCNT are analyzed.In the incident energy range of 200–5000 eV,it is found that the ion energy dependence of the critical angle obeys an improved Lindhard equation which is closely related to the ratio of nuclear charge number to atomic mass Z/M.The critical angle for different types of ions channeling in SWCNTs is determined by both the atomic nuclear charge and mass.

First-principles study of helium clustering at initial stage in ThO2

The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site（OIS）. As the concentration of He atoms in ThO2 increases, the strain induced by the He atoms increases and the octahedral interstitial site is not large enough to accommodate a large cluster, such as a He hexamer. We considered three different Schottky defect（SD） configurations（SD1, SD2, and SD3）. When He atoms are located in the SD sites, the strain induced by the He atoms is released and the incorporation and binding energies decrease. The He trimer is the most stable cluster in SD1. Large He clusters, such as a He hexamer, are also stable in the SDs.

Defect stability in thorium monocarbide:An ab initio study

The elastic properties and point defects of thorium monocarbide（ThC） have been studied by means of density functional theory based on the projector-augmented-wave method. The calculated electronic and elastic properties of ThC are in good agreement with experimental data and previous theoretical results. Five types of point defects have been considered in our study, including the vacancy defect, interstitial defect, antisite defect, schottky defect, and composition-conserving defect. Among these defects, the carbon vacancy defect has the lowest formation energy of 0.29 eV. The second most stable defect（0.49 eV） is one of composition-conserving defects in which one carbon is removed to another carbon site forming a C2 dimer. In addition, we also discuss several kinds of carbon interstitial defects, and predict that the carbon trimer configuration may be a transition state for a carbon dimer diffusion in Th C.

Theoretical Study on the Propagation of Acoustic Phonon Modes in Single-Wall Carbon Nanotubes by Different Potential Models

Propagation of a heat pulse in （10,0） zig-zag carbon nanotubes, modeled by the Brenner-H and Tersoff bondorder potentials, respectively, is investigated using a molecular dynamics simulation. The longitudinal acoustic mode, twisting phonon mode, and second sound waves are observed in the simulation. The time variations of speed and intensity of the above three phonon modes are in good agreement with the previous works based on the Brenner-I potential. Higher speed and weaker peak intensity are observed in the simulation of the Tersoff potential. The inherent over-binding of radicals and the non-local effects in Tersoff＇s covalent-bonding formula may play an important role in the heat pulse propagating simulation.

新型低Cr镍基合金GH3535高温氧化行为

采用静态增重法,研究了GH3535合金在700~980℃温度范围内空气中的恒温氧化行为。利用扫描电镜（SEM）、X射线衍射仪（XRD）和电子探针（EPMA）分析了GH3535合金高温氧化膜表面与截面形貌、表面氧化膜的相组成以及氧化层中元素分布情况。结果表明GH3535合金在700℃氧化后表面氧化膜无明显剥落,氧化动力学曲线遵循立方规律,氧化膜厚度4μm左右。870和980℃时氧化物出现剥落,870℃下无内氧化现象发生。GH3535合金在3个温度下的氧化速率分别为0.064,0.073和0.200 g·（m2·h）-1,根据氧化等级评定,700和870℃时属于完全抗氧化等级;而980℃时GH3535合金转变为抗氧化等级。GH3535合金700℃时氧化膜主要组成是外层Ni O和Ni Fe2O4等复合氧化物,中间层是Cr2O3,Ni Cr2O4,Mo O2和Ni Mn2O4等氧化物;870℃氧化膜分层同700℃一致,但外层Ni O含量降低,内层Cr2O3厚度增加;980℃时外层Ni O已剥落掉,露出内部Cr2O3等氧化层,并出现了Al2O3内氧化层。

GH3535合金700℃恒温氧化行为研究

利用增重法,研究了GH3535合金在700℃/700 h下的恒温氧化行为。采用扫描电镜(SEM)、X射线衍射(XRD)、电子探针(EPMA)和同步辐射荧光(SRXRF)分析技术研究了GH3535合金高温氧化膜的氧化动力学、形貌及氧化物的组成。结果表明,GH3535合金在700℃/700 h氧化后表面氧化膜无明显剥落,氧化动力学曲线遵循立方规律,氧化膜厚度为5μm左右,无内氧化现象发生。700℃下,GH3535合金属于完全抗氧化等级。合金表面生成的氧化膜成分以Ni O、Cr2O3、Ni Cr2O4和Ni Mn2O4为主。

基于SAXS方法的核石墨微孔结构的温度影响

X射线小角散射(Small Angle X-ray Scattering,SAXS)是研究纳米尺度微观结构的重要手段。本文利用同步辐射SAXS技术测量了25oC、100oC、200oC、300oC和400oC时,IG-110和NBG-18核石墨在纳米尺度范围内孔隙的数量分布及其分形特征的变化。实验结果表明,IG-110和NBG-18核石墨的微观结构中存在微小尺寸上的不均匀区域,且核石墨孔隙的固气结构具有明锐的界面。但随着温度的升高,固气界面的变化并没有呈现出明显的规律性。此外,在纳米尺度上,IG-110和NBG-18核石墨的孔隙数量随温度呈现增加的趋势,且IG-110核石墨孔隙数量的增加幅度大于NBG-18核石墨,其平均孔隙尺寸的减小幅度大于NBG-18核石墨。在核石墨的微孔结构内,其固气界面的分形维数随温度升高逐渐减小,且NBG-18核石墨分形维数的变化幅度小于IG-110核石墨。这表明核石墨的分形结构随温度的升高逐渐光滑。

VaspCZ：一个提高效率的VASP计算辅助程序

VASP(Vienna Ab-initio Simulation Package)是基于密度泛函理论的通用材料计算模拟软件。随着高性能计算平台的广泛使用和高通量计算的兴起,VASP计算任务的复杂性和数据量也大幅度提升。为了提高材料理论计算的方便程度,减少大量重复的指令和结果检查的复杂性,本文提供了一个基于Python语言的VASP计算辅助程序VaspCZ,能够大幅提高研究者的科研效率。该程序包含软件部分和API部分,软件部分提供了命令行用户界面,基于基本的Linux命令即可一键完成VASP计算的相关操作,为无编程语言基础的研究人员提供了便利。应用程序接口部分服务于具有Python语言基础的研究者,提供了底层库,使得自定义计算(如高通量计算、编写高级应用等)更为简单快捷。本程序包可以显著提高VASP的计算效率,并已经通过Github开源项目公开,提供了详细的使用文档、使用示例和API接口,有望能为广大材料理论研究者提供便利。