Compensating for excess micromotion of ion crystals

A new method of compensating for the excess micromotion along two directions in three-dimensional Coulomb crystals is reported in this paper; this method is based on shape control and optical imaging of a Coulomb crystal in a sectioned linear ion trap. The characteristic parameters, such as the ion numbers, temperatures, and geometric factors of different ion crystals are extracted from the images and secular motion excitation spectra. The method of controlling the shape of the ion crystals can be used in cold ion experiments, such as sympathetically cooling, structural phase transitions,and selective-control of ions, etc.     

Suitability of linear quadrupole ion traps for large Coulomb crystals

Growing and studying large Coulomb crystals, composed of tens to hundreds of thousands of ions, in linear quadrupole ion traps presents new challenges for trap implementation. We consider several trap designs, first comparing the total driven micromotion amplitude as a function of location within the trapping volume; total micromotion is an important point of comparison since it can limit crystal size by transfer of radiofrequency drive energy into thermal energy. We also compare the axial component of micromotion, which leads to first-order Doppler shifts along the preferred spectroscopy axis in precision measurements on large Coulomb crystals. Finally, we compare trapping potential anharmonicity, which can induce nonlinear resonance heating by shifting normal mode frequencies onto resonance as a crystal grows. We apply a non-deforming crystal approximation for simple calculation of these anharmonicity-induced shifts, allowing a straightforward estimation of when crystal growth can lead to excitation of different nonlinear heating resonances. In the anharmonicity point of comparison, we find significant differences between the trap designs, with an original rotated-endcap trap performing better than the conventional in-line endcap trap.     

离子束流剖面分布离线诊断方法探索

提出了一种基于二次离子质谱分析技术的离子束流剖面分布的离线诊断方法,具有分辨率高、可同时给出束流剖面分布和成分信息的特点。利用数值模拟方法对该诊断方法的可行性进行了分析和讨论,并结合原理实验给出了验证结果。结果表明:该方法可以用于真空密封型中子发生器离子束流剖面分布的诊断,能够成为其他诊断方法的验证手段和有力补充。     

金红石型氧化物晶体结构与性能的分子动力学研究

采用分子动力学的方法,利用新的势能模型,对金红石型氧化物TiO2,GeO2和SnO2完整晶体的热性能和随压力变化特性进行计算模拟;在完整晶体中,引入肖特基型点缺陷,以研究和比较两种状态下的差别,井对GeO2-SnO2固溶体的高温固溶状态进行计算模拟。     

Potential energy of interaction between a fast multiply charged ion and crystal atoms with regard for the Pauli principle

Expressions for the potential energy of interaction between a fast neutral atom or a multiply charged ion and a crystal atom are obtained, both with and without regard for the Pauli principle. Results from computer simulation of the heating of silver ions with a fixed value of the charge state in passing through the (110) planar channel of a silicon crystal are presented. It is shown that the rate of dechanneling can be estimated by the form of the potential energy of interaction of an incident ion with a continuous potential of the planar crystal channel.     

Multiscale particle dynamics in nanoimprint process

A multiscale particle method for coupling continuum and molecular models is described. In this method, the continuum model was assumed to be a lattice form and can be applied in non-characteristic areas or far-away regions from the large deformations to save computational time. Defining a series of critical energies for different lattice sizes is convenient for lattice refinement. In the thermal equilibrium case, the efficiency is around six times higher than that of a classical molecular dynamics (MD) simulation; in addition, great numerical precision is achieved. To test the connection at the molecular/continuum interface, a large-deformation case was studied in a nanoimprinting process. The results were compared with the MD simulation and it was found that the deviation could be reduced through a moderate adjustment of the critical energy in the lattices. This is good evidence that this method is a seamless treatment technology. PACS 02.70.Ns; 81.07.Lk; 81.16.Rf; 81.16.Nd; 62.25.-g     

α-B晶体的Lennard-Jones对势和对势型多体势构建

精确原子间相互作用势函数的建立是分子动力学模拟的核心. 针对α-B晶体(R3m群), 分别构建Lennard-Jones (L-J)型对势和对势型多体势, 这两类势函数的构建仅需考虑晶体的原子平均结合能和几何构型参数. 前者取最近邻原子间距的势函数为最小值; 后者采用负指数(L-J型)函数和分段插值多项式形式来分别构造势函数, 在近邻处为势能极小值, 相邻极小值位置的中点引入势垒. 针对完整的α-B 晶体和偏离完整α-B晶体结构, 首先利用第一性原理计算结果来确定势函数的参数, 然后借助分子动力学的能量最小化方法优化结构, 并对这两类势函数以及Tersoff 势函数进行比较. 结果表明: L-J对势和Tersoff势的结果与α-B晶体构型有较大偏离; 而对势型多体势, 无论初始晶体构型完整与否, 其结果与完整α-B晶体构型比较一致.     

速调管离子噪声特性的模拟分析

 离子噪声已成为影响现代微波管性能的一个重要因素，采用一维混合模型研究了速调管的离子噪声，用自编的1维粒子模拟程序对速调管的离子噪声特性进行了分析。采用小信号近似，从理论上推导出了速调管离子噪声与相位畸变关系的表达式，表明微波管相位噪声直接来源于管内离子量的变化。模拟了有离子噪声时速调管的相位特性，对模拟过程做了离子诊断并与实验结果进行比较，证明了模拟过程的正确性。探讨了电子束电流、电压以及聚焦磁场对离子噪声的影响规律，束电流与束电压改变后，离子噪声的周期与大小相应改变，增大束电流，离子噪声幅度会下降，并趋于稳定，而在束电流不变的情况下，离子噪声存在一个最小值。束电流与束电压确定，存在最佳的磁场使离子噪声幅度最小。     

Efficient quantum monte carlo energies for molecular dynamics simulations

A method is presented to treat electrons within the many-body quantum Monte Carlo (QMC) approach "on-the-fly" throughout a molecular dynamics (MD) simulation. Our approach leverages the large (10-100) ratio of the QMC electron to MD ion motion to couple the stochastic, imaginary-time electronic and real-time ionic trajectories. This continuous evolution of the QMC electrons results in highly accurate total energies for the full dynamical trajectory at a fraction of the cost of conventional, discrete sampling. We show that this can be achieved efficiently for both ground and excited states with only a modest overhead to an ab initio MD method. The accuracy of this dynamical QMC approach is demonstrated for a variety of systems, phases, and properties, including optical gaps of hot silicon quantum dots, dissociation energy of a single water molecule, and heat of vaporization of liquid water.     

Simulation of ion beam extraction and focusing system

The characteristics of ion beam extraction and focused to a volume as small as possible were investigated with the aid of computer code SIMION 3D version 7. This has been used to evaluate the extraction characteristics (accel-decel system) to generate an ion beam with low beam emittance and high brightness. The simulation process can provide a good study for optimizing the extraction and focusing system of the ion beam without any losses and transported to the required target. Also, a study of a simulation model for the extraction system of the ion source was used to describe the possible plasma boundary curvatures during the ion extraction that may be affected by the change in an extraction potential with a constant plasma density meniscus.     

Sputter damage in Si surface by low energy Ar+ ion bombardment

The damage distributions in Si(1 0 0) surface after 1.0 and 0.5 keV Ar⁺ ion bombardment were studied using MEIS and Molecular dynamic (MD) simulation. The primary Ar⁺ ion beam direction was varied from surface normal to glancing angle. The MEIS results show that the damage thickness in 1.0 keV Ar ion bombardment is reduced from about 7.7 nm at surface normal incidence to 1.3 nm at the incident angle of 80°. However, the damage thickness in 0.5 keV Ar ion bombardment is reduced from 5.1 nm at surface normal incidence to 0.5 nm at the incident angle of 80°. The maximum atomic concentration of implanted Ar atoms after 1 keV ion bombardment is about 10.5 at% at the depth of 2.5 nm at surface normal incidence and about 2.0 at% at the depth of 1.2 nm at the incident angle of 80°. However, after 0.5 keV ion bombardments, it is 8.0 at% at the depth of 2.0 nm for surface normal incidence and the in-depth Ar distribution cannot be observable at the incident angle of 80°. MD simulation reproduced the damage distribution quantitatively.     

Quantitative evaluation of space charge effects of laser-cooled three-dimensional ion system on a secular motion period scale

In this paper,we introduce a method of quantitatively evaluating and controlling the space charge effect of a lasercooled three-dimensional(3 D) ion system in a linear Paul trap.The relationship among cooling efficiency,ion quantity,and trapping strength is analyzed quantitatively,and the dynamic space distribution and temporal evolution of the 3 D ion system on a secular motion period time scale in the cooling process are obtained.The ion number influences the eigen-micromotion feature of the ion system.When trapping parameter q is ~ 0.3,relatively ideal cooling efficiency and equilibrium temperature can be obtained.The decrease of axial electrostatic potential is helpful in reducing the micromotion heating effect and the degradation in the total energy.Within a single secular motion period under different cooling conditions,ions transform from the cloud state(each ion disperses throughout the envelope of the ion system) to the liquid state(each ion is concentrated at a specific location in the ion system) and then to the crystal state(each ion is subjected to a fixed motion track).These results are conducive to long-term storage and precise control,motion effect suppression,high-efficiency cooling,and increasing the precision of spectroscopy for a 3 D ion system.     

Spatially-resolved potential measurement with ion crystals

We present a method to measure potentials over an extended region using one-dimensional ion crystals in a radio frequency (RF) ion trap. The equilibrium spacings of the ions within the crystal allow the calculation of the external forces acting at each point. From this the overall potential is computed, and even potentials due to specific trap features can be determined. The method can be used to probe potentials near proximal objects in real time, and can be generalised to higher dimensions.     

离子能量分析器测量特性的仿真研究

针对空间等离子体及其模拟环境、空间原子氧及其模拟环境对离子能谱测量的需要,利用仿真软件COMSOL,对离子能量分析器的低能离子测量特性进行了仿真研究。介绍了离子能量分析器的工作原理,对离子能谱测量过程进行了公式推导。通过对三种待选仪器设计方案进行离子透过率仿真分析,确定了一种较优的仪器设计方案。多种离子温度下的误差分析结果也表明,该设计方案能够较为准确地测量离子能量分布。分析了电场畸变、等离子鞘层、栅网对齐方式和离子温度对测量结果的影响,根据仿真结果对一些仿真实验现象做出了合理的解释。     

Simulation of ion beam extraction and focusing system

The characteristics of ion beam extraction and focused to a volume as small as possible were investigated with the aid of computer code SIMION 3D version 7.This has been used to evaluate the extraction characteristics(accel-decel system)to generate an ion beam with low beam emittance and high brightness.The simulation process can provide a good study for optimizing the extraction and focusing system of the ion beam without any losses and transported to the required target.Also,a study of a simulation model for the extraction system of the ion source was used to describe the possible plasma boundary curvatures during the ion extraction that may be affected by the change in an extraction potential with a constant plasma density meniscus.     

Multiscale simulation from atomistic to continuum – coupling molecular dynamics (MD) with the material point method (MPM)

A new multiscale simulation approach is introduced that couples atomistic-scale simulations using molecular dynamics (MD) with continuum-scale simulations using the recently developed material point method (MPM). In MPM, material continuum is represented by a finite collection of material points carrying all relevant physical characteristics, such as mass, acceleration, velocity, strain and stress. The use of material points at the continuum level provides a natural connection with the atoms in the lattice at the atomistic scale. A hierarchical mesh refinement technique in MPM is presented to scale down the continuum level to the atomistic level, so that material points at the fine level in MPM are allowed to directly couple with the atoms in MD. A one-to-one correspondence of MD atoms and MPM points is used in the transition region and non-local elastic theory is used to assure compatibility between MD and MPM regions, so that seamless coupling between MD and MPM can be accomplished. A silicon single crystal under uniaxial tension is used in demonstrating the viability of the technique. A Tersoff-type, three-body potential was used in the MD simulations. The coupled MD/MPM simulations show that silicon under nanometric tension experiences, with increasing elongation in elasticity, dislocation generation and plasticity by slip, void formation and propagation, formation of amorphous structure, necking, and final rupture. Results are presented in terms of stress–strain relationships at several strain rates, as well as the rate dependence of uniaxial material properties. This new multiscale computational method has potential for use in cases where a detailed atomistic-level analysis is necessary in localized spatially separated regions whereas continuum mechanics is adequate in the rest of the material.     

Semi-analytical model for quasi-double-layer surface electrode ion traps

To realize scale quantum processors,the surface-electrode ion trap is an effective scaling approach,including singlelayer,double-layer,and quasi-double-layer traps.To calculate critical trap parameters such as the trap center and trap depth,the finite element method(FEM) simulation was widely used,however,it is always time consuming.Moreover,the FEM simulation is also incapable of exhibiting the direct relationship between the geometry dimension and these parameters.To eliminate the problems above,House and Madsen et al.have respectively provided analytic models for single-layer traps and double-layer traps.In this paper,we propose a semi-analytical model for quasi-double-layer traps.This model can be applied to calculate the important parameters above of the ion trap in the trap design process.With this model,we can quickly and precisely find the optimum geometry design for trap electrodes in various cases.     

Spectral transitions from the Rydberg autoionization states of a Li-like Mg X ion

Satellite lines caused by radiative transitions from the Rydberg autoionization states of a Li-like Mg X ion in a plasma heated by radiation from a XeCl and a Nd laser are identified for the first time, and their wavelengths are measured precisely. Comparison of the experimental data with the atomic structures calculated by the method of relativistic perturbation theory shows that the accuracy of calculations of the energy of autoionization states is rather high even without the use of any semiempirical corrections and is of the order of 0.06%. The experimentally measured wavelengths can be used for a semiempirical estimate of the value of the leading order of perturbation theory among the orders that were neglected in calculations. It is shown that the simulation of the population kinetics of Rydberg autoionization states of Li-like ions in a dense plasma should take into account all possible channels of dielectronic capture, in particular, from the excited states of a He-like ion. The precision experimental wavelengths obtained for satellites of the He_ß and He_γ lines of the Mg XI ion make possible to use these satellites as reference lines in studies of complicated spectra of multielectron ions.     

Energy control of a molecular dynamics cell for the promotion of crystal phase transitions

A method for promoting crystal phase transitions in molecular dynamics (MD) simulations is proposed in which the temperature of a variable MD cell is controlled within the framework of the ParrinelleRahman constant-pressure method. This control is independent of the terqperature control of the molecules. The implementation makes it possible to perform MD simulations in which the temperature of the cell is high enough to enhance the deformation of the cell, while that of molecules is kept low so as not to lose the order of the crystal. The method successfully induced the phase transition of benzene crystals, which has not been obtained in MD simulations under usual conditions. Compared with the previously proposed method, i.e., momentum control of the cell, the present method is more favourable for reproducing experimentally observed structures.     

The study of HgCdTe MBE-grown structure with ion milling

Of many techniques used to characterize quality of HgCdTe, ion milling is emerging as a unique means to reveal electrically active and neutral defects and complexes. Ion milling is capable of strongly affecting electrical properties of HgCdTe, up to conductivity type conversion in p-type material. It appears, that strongly non-equilibrium processes which take place under ion milling, when material is oversaturated with mercury interstitial atoms generated near a surface, lead to formation of specific defect complexes, which may not form under other type of treatment. By measuring parameters of a crystal before and after milling, and following disintegration of defects with time after ion milling (’relaxation’), one can detect and identify these defects. This method was applied to analyse different samples grown by molecular beam epitaxy.