200 keV V+注入花生种子深度-浓度分布的蒙特卡罗模拟

在对植物种子靶材料进行处理和对LSS理论进行修正的基础上,用蒙特卡罗方法模拟计算了在一维和二维近似情况下,200 keV V⁺注入花生种子的深度-浓度分布,得到了与实验结果较符合的曲线.并在同样初始条件和理论模型下,计算了200 keV N⁺注入植物种子的深度-浓度分布,为研究低能离子注入植物种子深度-浓度分布提供了一种初步的理论计算方法.     

低能N+注入植物种子射程分布的模拟计算

伴随着离子束生物技术的广泛应用, 国内许多单位开展了低能离子注入植物种子的实验研究. 其中关于低能离子注入植物种子诱变的物理机理, 集中在离子注入的深度-浓度分布上. 一些单位直接使用纵向非静态(LSS)理论和TRIM程序来计算低能离子注入植物种子的深度-浓度分布, 却发现计算结果与实验测量结果相差甚远. 所以在对植物种子靶材料进行处理和对LSS理论进行修正的基础上, 在二维近似情况下, 用蒙特卡罗方法分别模拟计算了200keV V⁺和20keV Ti⁺注入花生和棉花种子的射程分布, 得到了与实验结果较符合的曲线. 在此模型基础上, 计算了同样初始条件和理论计算模型下无法从实验上测量的N⁺注入植物种子的射程分布, 初步地为低能N⁺注入植物种子射程分布提供了一种理论计算方法.     

Computer studies of boron ion channeling in silicon single crystals

The motion of 200 keV B ions in the [111] direction in a silicon single crystal has been investigated using a computer simulation method. Profiles of the depth distribution of implanted ions for both an ideal crystal and a crystal with thermal vibrations have been obtained. A study of the defect distribution has been carried out.     

基于量子化学计算的谷氨酰胺太赫兹吸收谱模拟

利用量子化学计算方法模拟物质的太赫兹吸收谱,可以为目标物质的太赫兹吸收特征匹配分子振动模式,对深刻理解谱的形成机理十分必要。模拟结果的可靠性,主要取决于目标物质初始构型的搭建和振动模式计算方法的选择。首先利用太赫兹时域光谱技术获取了谷氨酰胺固态样品的太赫兹吸收谱,为了在理论模拟过程中体现考虑分子间作用的程度,构建了三种常用于有机物太赫兹吸收谱模拟的谷氨酰胺初始构型,单分子、二聚体、晶胞。使用量子化学计算程序基于密度泛函理论对三种初始构型进行了结构优化和振动模式计算。将计算结果通过洛伦兹线型函数拟合为吸收谱与实验吸收谱进行对比发现,二聚体构型的模拟吸收谱从吸收峰个数上优于单分子构型,在此基础上,晶胞构型模拟结果从吸收峰峰位上又较二聚体构型有了明显的改进,随着初始构型考虑分子间作用的程度提高模拟结果逐步逼近实验吸收谱。在得到了可靠的理论模拟吸收谱的基础上,成功对谷氨酰胺固态样品在0.3～2.6 THz范围内的三个吸收峰匹配了晶胞内各分子的集体振动模式。研究表明,在固体样品的太赫兹吸收谱理论模拟中,在计算能力允许的情况下,应尽可能选择全面反映分子间作用力的晶胞构型作为计算的初始构型。     

微重力条件下溶液系统中晶体生长的模拟计算

我们曾对在微重力条件下溶液系统中的晶体生长作了较系统的模拟计算,本文对此作了总结。详细介绍了计算方法,并对获得的有关空间晶体生长的一些有意义的结论作了概括和讨论     

微重力条件下溶液系统中晶体生长的模拟计算

我们曾对在微重力条件下溶液系统中的晶体生长作了较系统的模拟计算,本文对此作了总结。详细介绍了计算方法,并对获得的有关空间晶体生长的一些有意义的结论作了概括和讨论     

MONTE CARLO SIMULATION OF THE ION BEAM ENHANCED DEPOSITION OF SILICON NITRIDE FILMS

In this paper, the growth process of silicon nitride films by ion beam enhanced depo-sition (IBED) is investigated by using the dynamic Monte Carlo simulation, which is based on the binary collision approximation. The effects of the incident angles, energies of the bombarded ions and the interaction potentials on the composition of the films are discussed. The successive and alternate deposition process of silicon and implantation of nitrogen ions have been applied to simulate the actual continuous and synchronous process of IBED. The relationship between the calculated composition of the films and the ion/atom arrival ratio of implanted nitrogen ions to deposited silicon atoms has been established. The composition profile obtained by computer simulation is in good agreement with the experimental results.     

Fibonacci序列一维光子晶体色散关系解析解和数值解的对比研究

利用转移矩阵方法给出Fibonacci序列一维光子晶体能带，等频率表面的解析公式，同时给出物理量，如等效相折射率、群速度、波矢量的解析式.利用解析公式以及时域有限差分方法对一维光子晶体的色散关系进行对比研究.结果表明：在强调制一维光子晶体色散关系的计算中，数值方法与解析方法得到的结果总体趋势保持一致.但在弱调制一维光子晶体中，等频率表面的数值结果出现了颠覆性的错误.因而，对于弱调制光子晶体色散关系的数值结果，必须通过解析计算或数值模拟计算等方法进行验证.     

Electronic structure of substitutional nitrogen impurity in TiO 2 studied by the β-NMR method

In order to study the local electronic structure of nitrogen impurity in rutile TiO₂, we have measured double-quantum NMR spectra of short lived β-emitter ¹²N(I = 1, T _1/2 = 11 ms) implanted into a rutile single crystal by means of the β-NMR technique. The resonance line obtained at room temperature is well accounted for by the second order shift due to the quadrupole interaction at the oxygen substitutional site. The spectrum at 25 K has shown the other lines than the central diamagnetic line shifted by 10?15 kHz to both sides, which has been already shown in the previous data obtained with a different crystal orientation and an external field. The present results supports the existence of a paramagnetic state formed by the substitutional nitrogen impurities.     

Specific features of depth distribution profiles of implanted cobalt ions in rutile TiO<Subscript>2</Subscript>

This paper reports on the results of the calculation of the depth distribution profiles of the concentration of the impurity implanted into an anisotropic crystalline material. The sputtering of the irradiated material, fast one-dimensional diffusion of the impurity along structural channels, and accumulation of the implanted impurity at different depths have been taken into account. The results of the calculations have been compared with the experimental distribution profiles of cobalt ions implanted into the crystal structure of rutile TiO₂ along and across structural channels at different temperatures of the irradiated substrate. A comparison of the model and experimental profiles has made it possible to evaluate the precipitation rate of cobalt in the TiO₂ matrix on different precipitation centers. A model has been proposed for explaining the unusual shift in the peak of the concentration distribution of implanted ions deep into the sample with an increase in the temperature of the irradiated substrate. The model has allowed one to separate the contributions from different phases of the impurity (nanoparticles and solid solution) to the magnetism of the Co: TiO₂ system.     

A multi-scale numerical simulation of the crystallisation and temperature field of glass

There is a big difference in the spatial scale between temperature field simulation and crystallisation simulation of the glass cooling process. The temperature field belongs to the macroscopic scale, while crystallisation is on the mesoscopic scale. In this paper, a coupled algorithm for the temperature field and crystallisation calculation is established in which the macroscopic temperature simulation is based on the finite element method while the mesoscopic crystallisation simulation is based on the Monte Carlo method using the Uhlmann model. In calculations, the temperature value is regarded as the input condition of the crystallisation calculation while the results of crystallisation in the form of latent heat are used as the input conditions for the temperature calculation. The pixel method is employed to deal with the collision process of crystal grain interfaces. A corresponding numerical simulation scheme has been developed and a multi-scale simulation of glass crystallisation and the cooling temperature field has been carried out. Finally, the presented model and developed simulation scheme have been shown to be very reasonable in comparison to both numerical predictions and with previous results from the literature.     

六角片状包裹体双折射象与计算机模拟象

在钆镓石榴石(GGG)晶体中观察到六角片状大包裹体的应力双折射象,对其应变场进行了分析,并计算双折射象的反衬和作出相应的数值模拟象,实验与理论计算结果符合得较好。     

Optical and magnetic properties of nitrogen ion implanted MgO single crystal

The microstructure,optical property and magnetism of nitrogen ion implanted single MgO crystals are studied. A parallel investigation is also performed in an iron ion implanted single MgO sample as a reference. Large structural,optical and magnetic differences are obtained between the nitrogen and iron implanted samples. Room temperature ferromagnetism with a fairly large coercivity field of 300 Oe (1Oe=79.5775 A/m),a remanence of 38% and a slightly changed optical absorption is obtained in the sample implanted using nitrogen with a dose of 1×1018 ions/cm2 . Tran- sition metal contamination and defects induced magnetism can be excluded when compared with those of the iron ion implanted sample,and the nitrogen doping is considered to be the main origin of ferromagnetism.     

一种新的激光器锁模方法的理论计算

本文对采用一个反射率随光强而变的非线性反射镜进行被动锁模的激光器提出一个涨落模型,并用此模型对Nd:YAG激光器改变各种参量,对两种非线性晶体(KTP和KDP)进行计算机模拟,根据模拟计算预言了实现完善锁模的最佳条件和激光器的最佳参量。 关键词：     

Direct calculation of the hard-sphere crystal /Melt interfacial free energy

We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy gamma for a system of hard spheres of diameter sigma. The calculation is performed by thermodynamic integration along a reversible path defined by cleaving, using specially constructed movable hard-sphere walls, separate bulk crystal, and fluid systems, which are then merged to form an interface. We find the interfacial free energy to be slightly anisotropic with gamma = 0.62+/-0.01, 0.64+/-0.01, and 0. 58+/-0.01k(B)T/sigma(2) for the (100), (110), and (111) fcc crystal/fluid interfaces, respectively. These values are consistent with earlier density functional calculations and recent experiments.     

多层介质中的离子射程分布

本文提出了一种计算多层介质中注入离子深度分布的新方法。该方法把Monte Carlo模拟与输运方程的数值解法相结合,取其各自的优点,考虑了离子在界面处的反射,给出多层介质中射程分布表达式。理论与实验比较表明,两者符合得很好。 关键词：     

A molecular dynamics study of boron and nitrogen in diamond

Based upon molecular dynamics simulation via the Tersoff many-body potential, we proposed the co-doping method for fabricating n-type diamond. We calculated the optimal co-doping configurations of n-type (nitrogen) and p-type (boron) dopants, the stable structure of a boron atom in diamond is associated with four nitrogen atoms placed at the nearest neighbour positions, the total energy of the system with the stable structure is 136 MeV lower than that of the system with the nitrogen atoms placed in others positions. The results indicated that the co-dopants of nitrogen and boron were the perfect candidates to make n-type diamond, and additional boron would increase the solubility limit of nitrogen in diamond, reduce the lattice-relaxation energy of crystal and improve its doping efficiency in diamond.     

N/Fe共掺杂锐钛矿TiO2(101)面协同作用的第一性原理研究

基于周期性密度泛函理论研究了N/Fe共掺杂对锐钛矿TiO₂(101)面的修饰作用. 计算了铁替位单掺杂TiO₂(101)面及晶体内部后, 晶体结构变化及形成能. 通过形成能的比较发现, Fe从晶体表面向体内迁移时受到势垒阻碍作用. 同时, 对不同位置表面N/Fe近邻共掺杂晶体形成能的比较, 得出了表面共掺杂的最稳定结构. 通过对电子结构及态密度的分析发现: 表面共掺杂态中, N/Fe共掺杂可改变TiO₂(101)面的电子结构, 并使TiO₂由半导体性向半金属性转变. 关键词： 2(101)面')" href="#">锐钛矿TiO₂(101)面 N/Fe共掺杂 第一性原理 半金属性     

Dynamic Potential of Interaction between Nitrogen Atoms and Aluminum Crystal Surface

Specific features of the angular distributions of accelerated neutral nitrogen atoms at the grazing angles of incidence on the Al(001) crystal surface have been investigated by the computer simulation method. The N–Al pair interaction potential is approximated by the three-parameter Morse potential with the energydependent coefficients. The angular distributions of scattered atoms have been simulated taking into account the interaction between atoms and several atomic layers in the lattice and the atomic displacement during thermal oscillations. The parameters of the pair potential of accelerated neutral nitrogen atoms in the energy range from 10 to 70 keV have been determined according to the best agreement between the calculated dependence of the rainbow scattering angle on the energy of particles incident on the crystal surface and the available experimental data.

     

低能Co离子注入单晶ZnO的光致发光特性

采用离子注入法研究了Co离子注入ZnO晶体的光致发光效应。 对离子注入后的样品在Ar气保护下进行退火处理, 退火温度为700 ℃, 退火时间为10 min, 在其光致发光谱中观察到了406和370 nm的紫光发射峰。 对比了Co, Cu离子分别注入的ZnO晶体的光致发光谱, 观测到二者的光致发光谱类似。 同时, 研究了Co离子注入剂量对样品发光性质的影响, 结果表明随注入剂量的增加绿色发光中心逐渐向低能边偏移, 分析认为绿色发光中心的偏移与离子注入后ZnO晶体的禁带宽度发生改变相关。 In this paper, ion implantation techniques were used to study the photoluminescence(PL) of the Co implanted crystal ZnO. After Co ion implanted, the samples were annealed at 700 ℃ for 10 min in Ar gas flow. It was observed violet emission peak of 406 and 370 nm in the PL spectrum. The PL spectra of the ZnO crystal samples which were implanted by Co ions and Cu ions, respectively, have been compared and observed that the PL spectrum of the Co implanted ZnO is similar to that of the Cu implanted ZnO. We studied the influence of implantation dose on the PL of the Co implanted ZnO and found that the green luminescence centre shifted with increasing of implantation dose. It is concluded that the shift of the green luminescence centre is related to the change of ZnO band gap which was caused by ion implantation.