用新局域模型计算高Z靶的溅射产额

用ACAT模拟程序计算了不同离子碰撞在单原子材料上的溅射产额。计算中采用山村等人提出的包括壳效应的新电子能量损失局域模型 ,原子间作用势使用Moli啨ｒｅ势?扑愕玫降慕峁胧笛槭莺蜕酱宓鹊木楣浇斜冉?,符合得很好     

100～5 000 eV下电子被等电子(Z=10)分子CH4、H2O、HF及NH3散射的总截面计算

利用可加性规则,使用Roothaan-Hartree-Fock波函数,在100～5 000 eV下首次采用由束缚原子概念修正过的复光学势,对电子被等电子(Z=10)分子CH4、H2O、HF和NH3散射的总截面进行了计算.束缚原子不同于自由原子之处,是束缚原子考虑了在不同分子中电子云的不同重叠,将计算结果与实验及其它计算结果进行了比较.结果表明,利用被束缚原子概念修正过的复光学势及可加性规则进行计算,其结果的精度要比利用未被束缚原子概念修正过的复光学势及可加性规则进行计算得到的结果好.     

中高能正电子被CO,HCl,NH3及SiH4散射的总截面

利用可加性规则,使用Hartree-Fock波函数,采用由束缚原子概念修正过的复光学势(由静电势、极化势及吸收势三部分组成),在30-3000eV内对正电子被CO,HCl,NH3和SiH4散射的总截面进行了计算,且将计算结果与实验结果及其他理论计算结果进行了比较.结果表明,利用被束缚原子概念修正过的复光学势及可加性规则进行计算,所得结果与实验结果的符合程度要比利用未被束缚原子概念修正的复光学势及可加性规则进行计算得到的结果好很多.因此,在复光学势中采用束缚原子概念可提高正电子被分子散射的总截面的计算准确度.     

中高能正电子被CO，HCl，NH3及SiH4散射的总截面

利用可加性规则，使用Hartree-Fock波函数，采用由束缚原子概念修正过的复光学势(由静电势、极化势及吸收势三部分组成)，在30—3000eV内对正电子被CO，HCl，NH₃和SiH₄散射的总截面进行了计算，且将计算结果与实验结果及其他理论计算结果进行了比较.结果表明，利用被束缚原子概念修正过的复光学势及可加性规则进行计算，所得结果与实验结果的符合程度要比利用未被束缚原子概念修正的复光学势及可加性规则进行计算得到的结果好很多.因此，在复光学势中采用束缚原子概念可提高正电子被分子散射的总截面的计算准确度. 关键词： 正电子散射 可加性规则 束缚原子 总截面     

GaAs,GaP和GaAs_xP_(1-x)合金能带的计算

使用分区变分法计算了GaAs,GaP和GaAs_xP_(1-x)合金的能带。鉴于原胞内包含不同的原子,依据实际原子的大小,对不同原子球选用了不同的半径。晶体势用相应原子势的迭加势来计算。考虑到组成晶体时原子势场由于电子成键而产生畸变,因而在球外成键区选用了一些调整参数来调整势场,然后再用解析表式来逼近这种调整原子势。适当地选择调整参数使算得的能带同已知的实验值接近。对GaAs和GaP已算得了同实验结果符合的能带结构。使用所得的调整原子势进一步计算了GaAs_xP_(1-x)合金的能带。     

电子在中性原子势场中的自由—自由跃迁吸收截面的理论计算

本文采用等效势模型,并基于Hartree——Fock解析波函数和X_α数值波函数计算自由电子与中性Ar和Si原子的相互作用势。用直接计算矩阵元方法和通过计算碰撞相移方法计算了电子在中性Ar原子势场中的自由—自由跃迁吸收截面,所得结果与Ashkin理论计算值符合较好,对中性Si原子亦进行了计算。通过计算说明了等效势模型对计算中性原子的自由—自由跃迁吸收截面是成功的。     

e—Ne和e—Ar弹性散射的等效势理论计算

本文根据文献1、中导出的e-Li等效交换势,推广到具有更多电子轨道的Ne原子和Ar原子,结合以前计算中采用的极化势,用分波法计算了0.1～50eV入射能量范围内的弹性散射截面,获得了与实验相符合的结果,并与含参数交换势计算结果进行了比较。     

固态氦的理论等温压缩线

 基于团簇理论并计及邻近和次邻近原子对中心原子的屏蔽作用，我们用完全量子力学方法计算了hcp结构固态氦的原子多体作用排斥势和等温压缩线。计算结果与5~25 GPa范围的静高压实验结果吻合较好。表明本文方法与过去提出的原子相互作用势相比，是合理的和比较好的。本文还对Aziz二体势、Loubeyre三体势和Ross和Young等效势的局限性做了讨论。     

GaAs,GaP和GaAsxP1-x合金能带的计算

使用分区变分法计算了GaAs,GaP和GaAs_xP_1-x合金的能带。鉴于原胞内包含不同的原子,依据实际原子的大小,对不同原子球选用了不同的半径。晶体势用相应原子势的迭加势来计算。考虑到组成晶体时原子势场由于电子成键而产生畸变,因而在球外成键区选用了一些调整参数来调整势场,然后再用解析表式来逼近这种调整原子势。适当地选择调整参数使算得的能带同已知的实验值接近。对GaAs和GaP已算得了同实验结果符合的能带结构。使用所得的调整原子势进一步计算了GaAs_xP_1-x合金的能带。 关键词：     

中高能电子被甲烷及氯代甲烷散射的总截面

利用可加性规则，使用HartreeFock波函数，采用由束缚原子概念修正过的复光学势（由静 电势、交换势、修正极化势及吸收势这四部分组成），在较大的能量(30—5000eV)范围内对 电子被甲烷及氯代甲烷（CH₄，CCl₄，CHCl₃，CH₂Cl₂和CH ₃Cl）散射的总截面进行了计算，且将计算结果与实验结果及其他理论计算 结果进行 了比较.结果表明，利用被束缚原子概念修正过的复光学势及可加性规则进行计算，所得结 果的精度要比利用未被束缚原子概念修正的复光学势及可加性规则进行计算得到的结果好很 多.因此，在复光学势中采用束缚原子概念可提高电子被分子散射的总截面的计算准确度. 关键词： 电子散射 可加性规则 束缚原子 总截面     

Sputtering studies with the Monte Carlo Program TRIM.SP

The Monte Carlo Program TRIM.SP (sputtering version of TRIM) was used to determine sputtering yields and energy and angular distributions of sputtered particles in physical (collisional) sputtering processes. The output is set up to distinguish between the contributions of primary and secondary knock-on atoms as caused by in- and outgoing incident ions, in order to get a better understanding of the sputtering mechanisms and to check on previous theoretical models. The influence of the interatomic potential and the inelastic energy loss model as well as the surface binding energy on the sputtering yield is investigated. Further results are sputtering yields versus incident energy and angle as well as total angular distributions of sputtered particles and energy distributions in specific solid angles for non-normal incidence. The calculated data are compared with experimental results as far as possible. From this comparison it turns out that the TRIM.SP is able to reproduce experimental results even in very special details of angular and energy distributions.     

ADATOM, VACANCY AND SPUTTERING YIELDS OF ENERGETIC Pt ATOMS IMPACTING ON Pt(100) BY MOLECULAR DYNAMICS SIMULATION

We have studied the influence of incident atoms with low energy on the Pt(100) surface by molecular dynamics simulation. The interaction potential obtained by the embedded atom method (EAM) was used in the simulation. The incident energy changes from 0.1eV to 200eV, and the target temperature ranges from 100 to 500 K. The target scales are 6×6×4 and 8×8×4 fcc cells for lower and higher incident energies, respectively. The adatom, sputtering, vacancy and backscattering yields are calculated. It was found that there is a sputtering threshold for the incident energy. When the incident energy is higher than the sputtering threshold, the sputtering yield increases with the increase of incident energy, and the sputtering shows a symmetrical pattern. We found that the adatom and vacancy yields increase as the incident energy increases. The vacancy yields are much higher than those obtained by Monte Carlo simulation. The dependence of the adatom and sputtering yields on the incident energy and the relative atomistic mechanisms are discussed.     

低能Pt原子与Pt(111)表面相互作用的分子动力学模拟

利用分子动力学模拟方法详细研究了低能Pt原子与Pt(111)表面的相互作用所导致的表面吸附原子、溅射原子、表面空位的产生及分布规律,给出了表面吸附原子产额、溅射原子产额和表面空位产额随入射Pt原子能量的变化关系.模拟结果显示:溅射产额、表面吸附原子产额和表面空位产额随入射原子的能量的增加而增加,溅射原子、表面吸附原子的分布花样呈3度旋转对称性质;当入射粒子能量高于溅射阈值时,表面吸附原子主要是基体最表面原子的贡献,入射粒子直接成为表面吸附原子的概率很小.其主要原因是:当入射粒子能量高于溅射能量阈值时,入射 关键词： 分子动力学 低能粒子 表面原子产额 空位缺陷 溅射     

Pt(111)表面低能溅射现象的分子动力学模拟

利用嵌入原子方法的原子间相互作用势，通过分子动力学模拟，详细研究了贵金属原子在Pt (111)表面的低能溅射现象.模拟结果显示：对于垂直入射情况，入射原子的质量对Pt (11 1)表面的溅射阈值影响不大.当入射原子的能量小于溅射阈值时，入射原子基本以沉积为主 ；当入射原子的能量大于溅射阈值时，溅射产额随入射原子能量的增加而线性增大；当入射 原子能量达到200 eV时，各种入射原子的溅射产额都达到或接近1，此时入射原子主要起溅 射作用.溅射原子发射的角分布概率和溅射花样与高能溅射相类似.研究表明：与基于二体碰 撞近似的线性级联溅射理论不同，当入射原子能量大于溅射阈值时，低能入射原子的溅射产 额正比于入射原子的约化能量和入射原子与基体原子的质量比.通过对低能入射原子的钉扎 能力分析，提出了支配低能溅射的入射原子反射物理机理. 关键词： 分子动力学模拟、低能溅射     

高电荷态离子207Pb36+与金属Nb表面作用产生的二次离子产额

本文报道了利用兰州重离子加速器国家实验室的ECR离子源引出的高电荷态离子207Pb36 入射到金属Nb表面产生的二次离子的实验测量结果.实验发现,二次离子产额Y随入射初动能Ek的增加有先增加后减小的关系,在初动能为576 keV时二次离子产额达到最大.通过对实验点做高斯拟合发现,曲线峰值对应的入射初动能为602 keV.分析表明,这是势能沉积作用与线性级联碰撞过程协同作用的结果.高电荷态离子本身携带的高势能沉积在靶表面引起势能溅射,促进了二次离子的发射;而主导二次离子溅射的过程是动能溅射,它与靶表面的动量沉积(核能损)过程密切相关.     

溅射方法干式处理超导加速腔表面的研究与分析

详细研究了利用超高真空氩离子清洗技术发展的一种超导铌腔表面的“干式”处理方法,从微观和宏观角度分析了溅射处理对铌的表面特性和对超导腔性能的影响.与传统的“湿式”处理方法(化学抛光BCP和电抛光EP)相比,干式处理方法具有结构简单、容易控制、没有污染等优点,是一种很有潜力的超导腔处理方法,可以提高超导腔的性能. 关键词： 超导加速腔 溅射 形貌分析 残留电阻比RRR     

Ni原子倾斜轰击Pt(111)表面低能溅射现象的分子动力学模拟

采用嵌入原子方法的原子间相互作用势,通过分子动力学模拟详细研究了以不同角度入射的低能Ni原子与Pt (111)基体表面相互作用过程中的低能溅射行为.结果表明:随着入射角度从0°增加到80°,溅射产额Y_s和入射原子钉扎系数S的变化均可以根据入射角θ近似地分为以下三个区域:当θ ≤ 20°时,Y_s和S几乎保持不变,其值与垂直入射时接近,溅射原子的发射角分布和能量分布也与垂直入射时的情 关键词： 分子动力学模拟 入射角 低能溅射     

Sputtering and secondary ion yields of metals subjected to oxygen ion bombardment

The yields of sputtering and secondary ion emission of metals under oxygen ion bombardment were simultaneously measured for multi-layer targets with known layer thickness. The sputtering yield of each layered metal was determined by the time to sputter away the thin film. The experimental results revealed that the sputtering yields of metals were reversely proportional to the energy transfer factor in the classical head-on collision model and a linear relationship was found between the ionization potential and a modified degree of ionization which can be expressed by the ionization potential and the secondary O⁺₂ current.     

Modelling and Optimization for Deposition of SiOxNy Films by Radio-Frequency Reactive Sputtering

SiOxNy films are deposited by reactive sputtering from a Si target in Ar/O2/N2 atmospheres. In order to achieve the control of film composition and to keep a high deposition rate at the same time, a new sputtering model based on Berg＇s work is provided for the condition of double reactive gases. Analysis based on this model shows that the deposition process can easily enter the target-poisoning mode when the preset gas flow （N2 in this work） is too high, and the film composition will change from nitrogen-rich to SiO2-like with the increase of oxygen supply while keeping the N2 supply constant. The modelling results are confirmed in the deposition process of SiOxNy. Target self-bias voltages during sputtering are measured to characterize the different sputtering modes. FTIR-spectra and dielectric measurements are used to testify the model prediction of composition. Finally, an optimized sputtering condition is selected with the O2/N2 flow ratio varying from 0 to I and N2 supply fixed at I sccm. Average deposition rate of 17nm/min is obtained under this selected condition, which has suggested the model validity and potential for industry applications.     

连续碳纤维增强碳化硅的辐照效应

连续碳纤维增强碳化硅材料除了具有碳化硅材料固有的低中子活化性能,低衰变热性能和低氚渗透性能等优点以外,还具有密度低、线性膨胀系数小、高比强度、高比模量、耐高温、抗氧化、抗蠕变、抗热震、耐化学腐蚀、耐盐雾、优良的电磁波吸收特性等一系列优异性能,是各类核工程重要的潜在候选材料。在核聚变工程应用领域,连续碳纤维增强碳化硅材料作为第一壁材料不可避免地会受到各种辐射粒子的影响。研究清楚这些辐射粒子对它的辐照效应对其在核工程领域的安全使用至关重要。采用蒙特卡罗方法与分子动力学方法进行模拟计算,研究了氕、氘、氚和氦四种粒子对连续碳纤维增强碳化硅的辐照效应。SRIM和LAMMPS计算结果表明:当入射原子能量为100 eV,连续碳纤维增强碳化硅中碳的浓度在80%~85%时,氕、氘、氚和氦原子的溅射率存在最小值;入射粒子的种类对溅射率的影响显著,氦原子的溅射率大于氘原子和氚原子,而氘原子和氚原子的溅射率相差不大但均显著大于氕原子;溅射率随入射能量的增加先迅速增加后逐渐减小,氕、氘、氚和氦原子入射能量分别在200,400,600和800 eV时存在溅射率最大值;当氦原子入射能量为100 eV时,溅射率随入射角度的增加而逐渐减少。这些结果对连续碳纤维增强碳化硅材料在核工程上的应用具有一定的参考意义。Continuous carbon fiber reinforced silicon carbide material has the low neutron activation, low decay heat performance and tritium permeability, which are inherent performance of silicon carbide materials. It also has other advantages such as low density, small linear expansion coefficient, specific strength and specific modulus, high temperature resistance, oxidation resistance, creep resistance, thermal shock, resistance to chemical corrosion, salt fog resistance, excellent electromagnetic wave absorption properties, etc. It is an important potential candidate material in various field of nuclear engineering. In the field of nuclear fusion engineering applications, continuous carbon fiber reinforced silicon carbide as the first wall material will inevitably be bombarded by a variety of radiation particles. The radiation effect is critical to its safe use in nuclear engineering. The Monte Carlo method and the molecular dynamics method were used to study the radiation effect of protium, deuterium, tritium and helium on continuous carbon fiber reinforced silicon carbide. The SRIM and LAMMPS simulation results show that when the incident energy is 100 eV and the concentration of carbon in the continuous carbon fiber reinforced silicon carbide is about 80% ~ 85%, the sputtering yield of protium, deuterium, tritium and helium atoms have the minimum values. The kind of incident particle has a significant effect on the sputtering yield. The sputtering yield of helium atoms is larger than that of tritium atoms and deuterium atoms. There is not much difference between the sputtering yield of deuterium atoms and tritium atoms, and both the sputtering yield of deuterium atoms and tritium atoms are larger than that of protium atoms. The sputtering yield initially increases rapidly with the increase of the incident energy and then decreases gradually. The incident energy of the protium, deuterium, tritium and helium atoms has the maximum value of the sputtering yield at 200, 400, 600 and 800 eV, respectively. When the incident energy of helium atoms is 100 eV, the sputtering yield decreases while the increase of the incident angle. These results can provide a certain reference for the application of continuous carbon fiber reinforced silicon carbide materials in nuclear engineering.