低能质子在半导体材料Si 和GaAs中的非电离能损研究

非电离能损(NIEL)引起的位移损伤是导致空间辐射环境中新型光电器件失效的主要因素.由于低能时库仑相互作用占主导地位,一般采用Mott-Rutherford微分散射截面,但它没考虑核外电子库仑屏蔽的影响.为此,本文采用解析法和基于Monte-Carlo方法的SRIM程序计算了考虑库仑屏蔽效应后低能质子在半导体材料Si,GaAs中的NIEL,SRIM程序在计算过程中采用薄靶近似法, 并与其他作者的计算数据和实验数据进行了比较.结果表明：用SRIM程序计算NIEL时采用薄靶近似法处理是比较合理的,同时考虑库仑 关键词： 低能质子 非电离能损 硅 砷化镓     

300 eV—1GeV质子在硅中非电离能损的计算

非电离能损(NIEL)引起的位移损伤是导致空间辐射环境中新型光电器件失效的主要因素.引起质子在硅中NIEL的作用机理有库仑相互作用和核相互作用,质子能量范围从位移损伤阈能到1 GeV.当质子能量位于低能区时,库仑相互作用占主导地位,采用解析方法和TRIM程序计算NIEL;当质子能量位于高能区时,NIEL主要来自质子与靶原子核的弹性和非弹性相互作用,使用MCNPX/HTAPE3X进行模拟仿真计算由核反应引起的NIEL.实现了能量范围为300 eV—1 GeV的质子入射硅时NIEL的计算.计算结果表明,MCNPX/HTAPE3X可用于计算高能质子在材料中产生的反冲核所引起的NIEL,结合解析方法和TRIM程序可计算得到由于库仑相互作用引起的NIEL.     

质子和1MeV中子在硅中能量沉积的模拟计算

在现有中子截面数据和粒子与物质相互作用的理论基础上,编写了计算中子非电离能量损失(NIEL)和电离能量损失(IEL)程序,利用该程序和引进的TRIM95程序计算了1MeV中子和质子在硅中IEL和NIEL的大小和分布等,并对计算结果进行了分析和比较.     

快离子辐照损伤能深度分布理论计算

本文描述了一个用于计算快离子在无定形结构靶材料中引起的损伤能量分布的计算程序HEDEP-1.程序中采用了I.Manning等发展的近似计算方法,在处理入射离子与靶原子碰撞过程中考虑了核力影响,在电子阻止本领计算中选用了最新发表的J.F.Ziegler等数据.程序适用的能量范围是较宽的,从L.S.S.能区一直延伸到弹-核系统的库仑势垒以上,可以计算单质和多至四种元素组成的均匀靶材料.     

低能α粒子与中子耦合输运模拟

开发了低能α粒子与中子耦合输运程序，可以计算低能α粒子在各种介质中的输运、含氧介质中的（α，n）中子产额，跟踪次级中子。采用蒙特卡罗方法中带权重跟踪的技巧，通过大量小权重事件的模拟成功解决了低能（α，n）反应中子产额太低、无法直接模拟的困难。α粒子的射程与阻止本领用SRIM程序计算，（α，n）截面取自最新的JENDL带电粒子库，次级中子跟踪使用MCNP程序。A new code package of alpha-neutron coupled transportation is developed. It can be used to simulate the transportation of alpha particle in media, to compute the neutron yield in media contains oxygen and to track the history of the secondary neutrons. The secondary neutrons are simulated efficiently by tracking lots of neutrons with small weight, which is determined by the alpha-neutron yield. The stopping power and range of alpha particle in media are given by SRIM code, the alpha-neutron cross section is from charged particle library in JENDL, and the neutrons are treated by MCNP code.     

电子碰撞原子弹性散射的扭曲波解

使用Ｓｌａｔｅｒ型轨道参数描述束缚电子，连续电子与靶之间的相互作用，采用静势近似，充分利用Ｒ－矩阵程序包中的现有资源，首次在“二区”近似图象下，建立了我们自己的计算扭曲库仑波函数的计算方法，并编制了标准程序。     

共面双对称几何条件下电子碰撞Na原子单电离的三重微分截面

应用参数化的最佳有效势方法, 推广三体库仑波模型(3C)及动力学屏蔽的三体库仑波模型(DS3C模型)于Na原子, 计算了共面双对称几何条件下, 电子碰撞Na原子单电离的三重微分截面(TDCS), 与最近Murray的测量数据、Hitawala等人的扭曲波近似(DWBA)及考虑极化 的扭曲波近似(DWBAP)的理论结果进行了比较. 发现, DWBA在低入射能量反映了实验结果, 而3C计算在低入射能量时失效, DS3C计算对其有所改善. 入射能量较高时DS3C及3C结果的角度分布优于DWBA, 能够较好地定性描述上述碰撞过程. 说明对于共面双对称几何条件下的电子碰撞多电子原子单电离过程, 出射道三粒子间的动力学关联效应是比较强的.     

辐射复合截面的扭曲波计算

采用非相对论量子计算方法计算了电子与高电荷态离子碰撞的辐射复合截面, 其中连续态电子的波函数是由扭曲波近似方法(DWBE)获得. 计算了低能电子与中、低核电荷的高电荷态离子(类H和类Li)的辐射复合截面, 并与采用有效电荷的库仑波计算结果进行了比较, 说明了扭曲波计算的重要性.     

基于联合分离原子模型的电离理论

采用微扰静态(PSS)模型近似处理极化和结合能效应，并引入了相对论效应、能量损失效应和库仑偏转效应修正的ECPSSR理论是描述直接库仑电离过程最成功的理论，但对于低能离子入射时， 其结果明显低于实验值. 采用联合分离原子(USA)模型替代ECPSSR中的PSS模型，考虑分子轨道效应得到了基于USA模型的电离理论——MECUSAR理论. 对部分碰撞系统进行了计算，得到的碰撞截面与实验结果基本符合. 结合OBKN(Oppenheimer-Brinkman-Kramers formulas of Nikolae 关键词： X射线产生截面 离子-原子碰撞 电子俘获     

反质子─核散射中两种库仑效应的比较

用点电荷近似和靶校均匀带电球近似两种方法计算反质子一核弹性散射中的库仑效应，并进行比较。     

中能质子在Si和GaAs中导致的非电离能损研究

非电离能损(NIEL)引起的位移损伤效应是空间装置失效的原因之一. 运用改进的Monte Carlo程序SHIELD, 建立了质子的NIEL计算手段, 模拟计算了能量范围在10—400MeV的中能质子在硅和砷化镓中的NIEL的大小和分布.     

质子在碳化硅中不同深度的非电离能量损失

利用蒙特卡罗方法,应用Geant4程序,模拟计算了1—500 MeV质子在碳化硅材料中的非电离能量损失,并研究了不同种类的初级反冲原子对非电离能量损失的贡献.模拟结果表明:在相同质子辐照下,碳化硅材料中的非电离能量损失要比硅、镓等半导体材料更小,说明碳化硅器件的稳定性更好,抗位移损伤能力更强;当靶材料足够厚时,在不同能量质子辐照下,材料损伤最严重的区域会随着质子入射能量的增加从质子射程末端逐渐前移到材料表面;不同种类的初级反冲原子对非电离能量损失的贡献表明,在低能质子辐照下,28Si和~(12)C是位移损伤的主要原因,而随着质子能量的增加,通过核反应等过程产生的次级离子迅速增多,并对材料浅层造成严重的位移损伤.     

Exchange-correlation energy in the subbands of silicon doping superlattices

The energy subbands in three types (pn⁺p, pnpn, nipi) of Si and GaAs doping superlattices are calculated self-consistently including the exchange-correlation energy given by the density functional method. The results show that the exchange-correlation term is more important in Si than in GaAs in all three cases. For the same doping levels, layer thicknesses and electron concentrations, the shift in the lowest subband energy from the value given by the Hartree Approximation is 20–50% greater in Si than in GaAs.     

Effects of screening on the rate of energy loss in degenerate surface layers of compound semiconductors at low lattice temperatures

The energy loss rate of an electron in degenerate surface layers of a compound semiconductor for inelastic interaction with deformation and piezoelectric acoustic phonons is calculated with due account of the screening of the perturbing potential under the condition of low lattice temperature when the approximations of the well known traditional theory is not valid. The numerical results obtained for GaAs and CdS exhibits interesting features, significantly different from what follows if one either makes the traditional approximation of negligible phonon energy or disregards the screening of the scattering potential.     

Improvement of energy loss near edge structure calculation using Wien2k

The density functional theory (DFT) is a recognised method for the calculation of electronic properties of materials. As such it can also be used for the calculation of energy loss near edge structures. Some care has to be taken since the DFT is intended for ground state calculation. The effect of the core hole left by the excited electron is different in an insulator and in a metal and can be observed in both cases. For an insulator (MgO, Si), a supercell calculation is needed while in the case of copper, extremely good agreement with experiment can be obtained with a partial core hole calculation. In the particular case of the WIEN code (APW method) we show that calculation of low lying edges (Si L at 99eV) where the initial state is not strongly localised can only be done within the dipole approximation and with some care. Random alloys (CuNi) have been calculated previously using a supercell; we show that a particular version of the virtual crystal approximation gives promising results.     

Stopping power contribution due to target and projectile excitation/ionization: a comparative study

A comparative study of stopping power codes for different ions in compounds has been made by comparing the computed stopping power values using different codes with the corresponding experimental data. Two computer codes, semiempirical SRIM2006.02 and theoretical CasP3.2 have been used to evaluate and compare the stopping powers of different compounds for protons (125 KeV), helium (500 KeV) and lithium ion (175 KeV) projectiles. The energy behaviour of stopping power of various compounds for helium ion in the energy range (0.3–2.0 MeV) has been studied. The merits and demerits of the adopted formulations are highlighted. It has been observed that the calculation based on SRIM2006.02 provides the best agreement with the experimental data as compared to CasP3.2 code. The stopping power contribution due to target and projectile excitation/ionization at low energies has been evaluated and discussed with reference to CasP3.2 code. From these comparative studies it has been concluded that the target and projectile excitation-ionization increases the stopping power (>20%) at lower energies.     

Proton radiation damage in SrTiO3 thin film by computer simulation

Perovskite ferroelectrics (FEs) have high endurance to radiation. Strontium titanate (STO) (SrTiO₃) is a kind of perovskite FE with a large dielectric constant, which has attracted a good deal of attention due to its excellent dielectric, photoelectric and optical properties. The proton radiation damage in STO thin films is investigated by computer simulations in this work. The threshold displacement energy is an important input parameter for Monte Carlo simulation based on a binary collision approximation model, so we first use molecular dynamics to calculate the averaged threshold displacement energy of Sr, O and Ti atom. The calculated values are 67, 50 and 136 eV, which are obviously larger than default value (25 eV) in the Stopping and Range of Ions in Matter (SRIM) code. The results of the SRIM simulation demonstrate the dependency of vacancy number and position distribution on the proton's energy and the angle of incidence.