Hillock formation on ion-irradiated graphite surfaces

Abstract

Scanning probe microscopy experiments show that ion irradiation of (0001) graphite results in the formation of isolated defects comprising of a few tens of atoms. We use molecular dynamics simulations and density-functional theory calculations to study the formation probabilities of these defects. We identify different defect structures which correspond to experimentally observed hillocks on graphite surfaces. We find that the predominant source of defects are vacancies and interlayer interstitials, and identify a three-atom carbon ring defect on the graphite surface.     

激光系统组件化仿真软件EasyLaser

针对国内一直以来缺乏一套能够对复杂激光系统进行全面仿真模拟工具的问题,在成熟仿真模块的基础上,基于组件化建模仿真思想研发了通用易用的激光系统仿真软件EasyLaser。它由通用的组件化建模仿真支撑平台SciSimu和8个仿真组件库构成,具备对光束的光学元件间传输、大气传输、电视成像、自适应光学校正、识别提取跟踪等复杂过程的建模与仿真能力。详细介绍了EasyLaser的物理仿真能力和软件特色,并利用EasyLaser软件搭建仿真光路模型,进行自适应光学系统对大气湍流效应的校正效果的分析和研究。     

两种外磁场形式对介质面次级电子倍增的抑制

利用自编1D3V PIC程序,数值研究了不同外加磁场方式对次级电子倍增抑制的物理过程,给出了次级电子数目、平均能量、密度、运动轨迹、渡越时间、介质表面静电场及沉积功率等物理量时空分布关系。模拟结果表明：不同方向外加磁场抑制次级电子倍增的机理有所不同。轴向外加磁场利用电子回旋运动干扰微波电场对电子加速过程,使其碰壁能量降低以达到抑制二次电子倍增的效果;横向外加磁场利用电子回旋漂移过程中,电子半个周期被推离介质表面（不发生次级电子倍增）,半个周期被推回介质表面（降低电子碰撞能量）的作用机理,达到抑制二次电子倍增的效果。讨论了横向磁场在回旋共振下,电子回旋同步加速导致回旋半径增大,电子能量持续增加的特殊过程。两种外加磁场方式都可以通过增加磁场达到进一步抑制次级电子倍增的目的。轴向外加磁场加载容易,但对磁场要求较高;横向外加磁场需要磁场较低,但加载较为困难。     

改进型低阻类膜片加载同轴渡越时间振荡器

采用2.5维粒子模拟软件对改进型低阻类膜片加载同轴渡越时间振荡器进行了研究。研究结果表明：提取腔工作于类模场时,具有较高的束波互作用效率;引入渐变型输出波导,提高了提取腔内微波向外耦合输出的能力;通过加载感性支撑杆,一方面对金属膜片起支撑固定作用,另一方面可以及时将膜片上的感应电荷导流至接地外筒、从而降低间隙附近的空间电荷效应,以增加可提取的束动能。经优化设计,该结构在二极管电压为530 kV,二极管电流为12.9 kA、外加导引磁场为0.5 T的条件下,输出微波功率2.74 GW,微波频率7.76 GHz,束波功率转换效率达40%。     

Structure and stability of Σ3 grain boundaries in face centered cubic metals

Σ3 grain boundaries form as a result of either growth twinning or deformation twinning in face centered cubic (fcc) metals and play a crucial role in determining the mechanical and electrical properties and microstructural stability. We studied the structure and stability of Σ3 grain boundaries (GBs) in fcc metals by using topological analysis and atomistic simulations. Atomistic simulations were performed for Cu and Al with empirical interatomic potentials to reveal the influence of stacking fault energy on the morphology of the twinned grains. Three sets of tilt Σ3 GBs were studied with respect to the tilt axis parallel to ?111?, ?112?, and ?110?, respectively. We showed that Σ3{111} and Σ3{112} GBs are thermodynamically stable and the others will dissociate into terraced interfaces regardless of the stacking fault energy. The morphology of the nano-twinned grains in Cu is predicted from the above analysis and found to match with experiments.     

Electric field assisted annealing effects on microstructure and ionic conductivity in ceria/YSZ oxide heterostructures

The effect of electric field assisted annealing on the microstructure, composition and ionic conductivity properties in CeO₂/YSZ oxide heterostructures have been investigated using molecular dynamics simulations. Amorphization–recrystallization steps were performed with and without external electric field of strength 10?MV/cm along three different orientations: in-plane (YZ), normal (X) and 45° resultant (XY) with respect to the oxide heterointerfaces. The microstructural and compositional differences at the interfaces and in the interior of the oxide heterolayers were evaluated and were found to show a clear correlation with the orientations of the applied field. In particular, the XY configuration displayed a compressive lattice strain of ～9% along with a reduced oxygen vacancy concentration when compared to the others. Ionic density profiles suggest pronounced segregation (～60% higher compared to the average value in the interior) of yttrium ions closer to the YSZ/CeO₂ interface for the XY configuration. Other configurations exhibit minimal to no such variations. These microstructural differences are found to affect the number of mobile charge carriers and the activation barriers associated with ionic migration through the oxide lattice and consequently, influence the ionic conductivity.     

Jamming and crystallization in athermal polymer packings

Dense packings of chains of hard spheres possess characteristic features that do not have a counterpart in corresponding packings of monomeric spheres especially near the maximally random jammed (MRJ) state. From the modelling perspective the additional requirement that spheres keep their connectivity while maximizing the occupied volume fraction imposes severe constraints on generation algorithms of dense chain configurations. The extremely sluggish dynamics imposed by the uncrossability of chains precludes the use of deterministic or stochastic dynamics to generate all but dilute polymer packings. As a viable alternative, especially tailored chain-connectivity-altering Monte Carlo (MC) algorithms have been developed that bypass this kinetic hindrance and have actually been able to produce packings of hard-sphere chains in a volume fraction range spanning from infinite dilution up to the MRJ state. Such very dense athermal polymer packings share a number of structural features with packings of monomeric hard spheres, but also display unique characteristics due to the constraints imposed by connectivity. We give an overview of the most relevant results of our recent modeling work on packings of freely-jointed chains of tangent hard spheres about the MRJ state, local structure, chain dimensions and their scaling with density, topological constraints in the form of entanglements and knots, contact network at jamming, and entropically driven crystallization.     

Athermal migration of vacancies in iron and copper induced by electron irradiation

Abstract

Irradiation with high-energy particles induces athermal migration of point defects, which affects defect reactions at low temperatures where thermal migration is negligible. We conducted molecular dynamics simulations of vacancy migration in iron and copper driven by recoil energies under electron irradiation in a high-voltage electron microscope. Minimum kinetic energy required for migration was about 0.8 and 1.0 eV in iron and copper at 20 K, which was slightly higher than the activation energy for vacancy migration. Around the minimum energy, the migration succeeded only when a first nearest neighbour (1NN) atom received the kinetic energy towards the vacancy. The migration was induced by higher kinetic energies even with larger deflection angles. Above several electron-volts and a few 10s of electron-volts, vacancies migrated directly to 2NN and 3NN sites, respectively. Vacancy migration had complicated directional dependence at higher kinetic energies through multiple collisions and replacement of atoms. The probability of vacancy migration increased with the kinetic energy and remained around 0.3–0.5 jumps per recoil event for 20–100 eV. At higher temperatures, thermal energies slightly increased the probability for kinetic energies less than 1.5 eV. The cross section of vacancy migration was 3040 and 2940 barns for 1NN atoms in iron and copper under irradiation with 1.25 MV electrons at 20 K: the previous result was overestimated by about five times.     

CONFORMATIONAL ANALYSIS AND MOLECULAR MODELING OF CHOLESTERIC LIQUID CRYSTAL POLYESTERS BASED ON XRD,RAMAN, AND TRANSITION THERMAL ANALYSIS

Molecular modeling of the cholesteric liquid crystal polyester poly[oxy(1,2 - dodecane)oxycarbonyl-1,4-phenyleneoxycarbonyl-1,4-phenylenecarbonyloxy-1,4-phenylenecarbonyl] (PTOBDME), [C₃₄H₃₆O₈] _n , synthesized in our laboratory and thermally characterized by differential scanning calorimetry (DSC), was performed to explain both its cholesteric mesophase and 3D crystalline structure. Conformational analysis (CA) was run for the monomer both by systematic search and with molecular dynamics (MD) simulations. Minima energy conformers were “polymerized” with Cerius² and helical, cholesteric molecules were obtained in all cases. Our models agree with the chiral behavior observed by X-ray diffraction (XRD), thermooptical analysis (TOA) and circular dichroism (CD) experiments. Crystal packing of the polymer molecules were simulated in cells with parameters a and b obtained from experimental powder X-ray diffraction patterns and c calculated from the translational repetitive unit during the theoretical polymerization. Recalculated X-ray powder diffraction patterns of our models matched the observed ones. Morphology simulation from those crystal models is in good agreement with the crystals observed by optical microscopy. We have also modeled the self-associating nature of those polyesters when dispersed in aqueous media. Simulation of our models surrounded by different solvents, such as water and chloroform, were performed by calculating their interaction energies, coordination numbers, and mixing energies, applying Monte Carlo simulation techniques based on the Flory-Huggins theory. These results were compared with their experimental vibrational Fourier transform (FT)–Raman spectra in the regions in which structural marker bands of the polymer appear.     

A subgrid model for clustering of high-inertia particles in large-eddy simulations of turbulence

Clustering (or preferential concentration) of inertial particles suspended in a homogeneous, isotropic turbulent flow is strongly influenced by the smallest scales of the turbulence. In particle-laden large-eddy simulations (LES) of turbulence, these small scales are not captured by the grid and hence their effect on particle motion needs to be modelled. In this paper, we use a subgrid model based on kinematic simulations of turbulence (Kinematic Simulation based SubGrid Model or KSSGM), for the first time in the context of predicting the clustering and the relative velocity statistics of inertial particles. This initial study focuses on the special case of inertial particles in the absence of gravitational settling. We show that the KSSGM gives excellent predictions for clustering in a priori tests for inertial particles with St ≥ 2.0, where St is the Stokes number, defined as the ratio of the particle response time to the Kolmogorov time-scale. To the best of our knowledge, the KSSGM represents the first model that has been shown to capture the effect of the subgrid scales on inertial particle clustering for St ≥ 2.0. We also show that the mean inward radial relative velocity between inertial particles (?w_r?^(?), which enters into the formula for the collision kernel) is accurately predicted by the KSSGM for all St. We explain why the model captures clustering at higher St?but not for lower St?, and provide new insights into the key statistical parameters of turbulence that a subgrid model would have to describe, in order to accurately predict clustering of low-St?particles in an LES.