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     

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利用分子动力学方法研究了H原子与C/Be样品的相互作用过程,当H原子轰击C/Be样品时,发现有一些H原子渗入样品中并且滞留在样品中,H原子的滞留率随H原子的初始入射能量的升高呈线性增长,有些沉积在样品中H原子与C原子相互作用形成H-C键。溅射产物以H原子和H2分子为主。H和H2的产额率随初始入射能量的变化趋势相反,分析了不同机制下产物H和H2的产额率随初始入射能量的关系,且通过分析H原子的入射能量和样品的原子密度的关系来研究轰击后的样品,发现样品中原子分布变化很小,同时分析了化合物中的化学键分布变化较小,只是其化学键的分布峰向样品表面移动。     

高电荷态离子Arq+与不同金属靶作用产生的X射线

研究了高电荷态离子Ar^q+(q=16，17，18)入射金属Be，Al，Ni，Mo，Au靶表面产生的X射线谱.实验结果表明，Ar的Kα-X射线是离子在与固体表面相互作用过程中固体表面之下形成空心原子发射的.电子组态1s²的高电荷态Ar¹⁶⁺离子在金属表面中性化过程中，存在的多电子激发过程使Ar¹⁶⁺的K壳层电子激发产生空穴，级联退激发射Ar的Kα 特征X射线.Ar¹⁷⁺离子在金属表面作用过程中产生的X射线谱形与靶材料没有明显的关联,入射离子的Kα-X射线产额与其最初的电子组态有关，靶原子的X射线产额与入射离子的动能有关. 关键词： 高电荷态离子 空心原子 多电子激发 X射线     

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     

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采用分子动力学模拟方法研究了样品温度对Ar+与SiC样品表面相互作用的影响。由模拟结果可知,SiC样品中Si原子的溅射产额随着温度的升高而增加,而温度对C原子的溅射产额影响不大。在相同温度下,Si原子的溅射产额要高于C原子的溅射产额。溅射出来的Si原子和C原子主要来源于样品的表层区域,样品中的Si和C原子密度、键密度及它们的成键方式也发生了较大的变化。初始样品中Si和C原子的密度是均匀的,而被轰击过后的样品表面Si原子的密度要高于C原子,而样品中部C原子的密度要高于Si原子。初始样品都是Si-C键,成键方式为Si-Csp3;被轰击过后又有Si-Si和C-C键,成键方式也发生了变化,还有Si-Csp1和Si-Csp2。     

近玻尔速度Ne2+离子穿过碳膜引起的电子发射

本文测量了入射能为2–25 keV/u的Ne²⁺离子穿过不同厚度碳膜诱导的前向、后向 (分别对应出射表面和入射表面) 电子发射产额. 实验中通过改变炮弹离子的能量, 系统的研究了势能沉积、电子能损以及反冲原子对前向、后向电子发射产额的贡献. 结果表明, 离子的势能沉积只对后向电子发射有贡献, 前向、后向电子发射产额分别与Ne²⁺离子在薄膜出射、入射表面的电子能损近似成正比关系, 其中电子能损很低 (对应于离子能量很低) 的时候, 反冲原子对电子发射的贡献不能忽略. 关键词： 近玻尔速度 电子发射 电子能损 反冲原子     

高电荷态离子与Si(110)晶面碰撞的沟道效应研究

不同电荷态低速离子(Ar^q+,Pb^q+)轰击Si(110)晶面,测量不同入射角情况下的次级粒子的产额. 通过比较溅射产额与入射角的关系,证实沟道效应的存在. 高电荷态离子与Si相互作用产生的沟道效应说明溅射产额主要是由动能碰撞引起的. 在小角入射条件下,高电荷态离子能够增大溅射产额. 当高电荷态离子以40°—50°入射时,存在势能越高溅射产额越大的势能效应. 关键词： 高电荷态离子 溅射 沟道效应     

样品温度对Ar~+与SiC样品表面相互影响的分子动力学模拟

采用分子动力学模拟方法研究了样品温度对Ar+与SiC样品表面相互作用的影响。由模拟结果可知,SiC样品中Si原子的溅射产额随着温度的升高而增加,而温度对C原子的溅射产额影响不大。在相同温度下,Si原子的溅射产额要高于C原子的溅射产额。溅射出来的Si原子和C原子主要来源于样品的表层区域,样品中的Si和C原子密度、键密度及它们的成键方式也发生了较大的变化。初始样品中Si和C原子的密度是均匀的,而被轰击过后的样品表面Si原子的密度要高于C原子,而样品中部C原子的密度要高于Si原子。初始样品都是Si-C键,成键方式为Si-Csp3;被轰击过后又有Si-Si和C-C键,成键方式也发生了变化,还有Si-Csp1和Si-Csp2。     

Ar的类氦和类锂离子与Mo表面相互作用过程中的x射线发射

在兰州重离子加速器国家实验室电子回旋共振离子源上用Si(Li)探测器观测到了不同动能的Ar¹⁵⁺和Ar¹⁶⁺离子与Mo表面相互作用过程产生的x射线.在不同动能 的Ar¹⁶⁺与Mo表面作用过程中不仅能观测到Ar的K层x射线而且能观测到Mo的L层x 射线.在不同动能的Ar¹⁵⁺入射下只能观测到Mo的L层x射线.实验结果表明，Ar的 K层x 射线的产额与入射离子的动能、作用过程中形成的空心原子携带的势能以及入射离子和靶原 子x射线的竞争等有关，Mo的L层x射线随入射离子动能的增加而增加. 关键词： x射线发射 高电荷态离子 Mo表面     

260～520 keV Krq+ (8≤q≤17)离子轰击Al靶产生的可见光辐射

低速高电荷态离子与金属表面相互作用,原子从靶材表面溅射,其中一部分处于激发态的溅射原子通过辐射退激产生可见光。在这一相互作用过程中,低速高电荷态离子从靶材表面捕获一个或多个电子进入其激发态,这些处于激发态的入射离子也会通过辐射退激产生可见光。研究表明,离子在靶材中的核阻止本领与溅射原子产额密切相关。为了更好地理解溅射原子的激发过程,认识低速高电荷态离子与金属相互作用过程中,溅射原子的激发概率与入射离子动能和势能之间的关联,研究了260～520 keV Krq+ (8≤q≤17)离子与Al靶相互作用过程中的可见光发射。给出了520 keV Kr13+ 与Al表面相互作用过程中,发射300～550 nm波长范围的发射光谱。实验结果包括溅射的Al原子在309.0和395.9 nm处的共振跃迁,Al+和Al2+分别在358.3和451.6 nm处的共振跃迁,以及Kr+在430.0,434.1,465.8和486.0 nm处的共振跃迁。还给出了谱线强度比值Y(309.0)/Y(395.9),Y(358.5)/Y(395.9),Y(452.8)/Y(395.9)随入射离子动能和势能的变化。结果表明：谱线强度比值均随入射离子动能的增加而增大,而比值Y(309.0)/Y(395.9)随势能的增加而减小。分析表明,在低速高电荷态离子与Al靶相互作用过程中,动能（电子阻止本领）和势能共同作用导致Al原子的激发,与激发态Al(4s)相比,电子布居较高激发态Al(3d)的概率随着离子电子阻止本领的增加而增大,而随着离子势能增加而减小。在低速高电荷态离子与金属表面相互作用过程中,入射离子在靶材中的核阻止本领影响溅射原子产额,而电子阻止本领与激发概率相关。在这一作用过程中,动能和势能共同决定溅射原子的激发概率,当动能和势能在同一数量级时,动能作用比势能作用小两个量级。     

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The scattering behaviour of H atoms on Be surface by molecular dynamics simulations was reported in this paper. When the incident energy increases from 1 to 9eV, the outcome shows the H atoms scattering rate decrease with incident energy increasing, and increase with incident angle increasing. When incident energy is 1eV, all of incident H atoms scatter above the Be surface. When incident energy are 5 and 9eV, 14.7% and 35.8% of H atoms inject into the Be sample and then scatter, respectively, and incident depths increase with energy increasing. Scattering density and energy as function of scattering angle were also discussed.     

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.     

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The molecular dynamics simulation of interaction between CH⁺ with various energy and fusion material tungsten is conducted. The simulated results show that in the incident process, the sputtering rates of C and H atoms change suddenly at the different exposure doses when the incident energy is 50, 100 and 150eV respectively, a few of W atoms are sputtered in the interaction process, but the sputtering rate is less than 0.24%. When the exposure dose is about 3.92×10¹⁶cm⁻², the incident energy is 50eV, a hydrocarbon firm without W atom is formed on the sample surface bombarded by the ions. A mixed film of W, C and H is formed at the other energy. The deposited rates of C and H atom first decrease then increase with the incident energy increament, the minimum deposited rats appear at 250 and 200eV respectively. The density profiles of C, H atoms, C−H, C−C, W−C bonds in the sample after bombardment move towards the inside of sample, and the C sp³ dominated the sample.     

Bombardment induced surface chemistry on Si under keV C60 impact

Molecular dynamics simulations of the sputtering of Si by C₆₀ keV bombardment are performed in order to understand the importance of chemical reactions between C atoms from the projectile and Si atoms in the target crystal. The simulations predict the formation of strong covalent bonds between the C and Si atoms, which result in nearly all of the C atoms remaining embedded in the surface after bombardment. At low incident kinetic energies, little sputtering of Si atoms is observed and there is a net deposition of solid material. As the incident kinetic energy is increased, the sputtering yield of Si atoms increases. At 15 keV, the yield of sputtered Si atoms is more than twice the number of C atoms deposited, and there is a net erosion of the solid material.     

金属杂质辅助低能氩离子束诱导蓝宝石自组织纳米结构

使用实验室自主研发的等离子抛光与刻蚀系统,研究了不同入射能量下不锈钢杂质辅助Ar+离子束刻蚀蓝宝石表面自组织纳米结构的形成机制。采用Taylor Surf CCI2000非接触式表面测量仪和原子力显微镜分别对刻蚀后蓝宝石样品的粗糙度、纳米结构的纵向高度和表面形貌进行了分析。研究表明:引入不锈钢杂质后,当离子束入射角度为65°、束流密度为487μA/cm²、刻蚀时间为60 min、离子束入射能量为1000 eV时,蓝宝石样品表面出现了纵向高度为11.1 nm高度有序的条纹状纳米结构;随着入射能量的增加,表面开始出现岛状纳米结构;当入射能量为1200 eV时,形成了岛状与条纹状相结合的纳米结构,其纵向高度为13.6 nm;入射能量继续增加,蓝宝石表面岛状结构密度变大;当入射能量达1400 eV时,样品表面岛状结构的纵向高度为18.8 nm;入射能量为1600 eV时,样品表面出现较为有序且密集的岛状结构,其纵向高度为20.1 nm。自组织纳米结构先是以“条纹”形状出现,随着入射能量的增加,引入的金属杂质打破了在离子束溅射过程中表面生长机制和表面平滑机制的平衡状态,形成了岛状结构,该结构促进了纳米结构的生长,改变了纳米结构的有序性。     

Heat flow through a plasma sheath in the presence of secondary electron emission from plasma‐wall interaction

The formation of a plasma sheath in front of a negative wall emitting secondary electron is studied by a one‐dimensional fluid model. The model takes into account the effect of the ion temperature. With the secondary electron emission (SEE ) coefficient obtained by integrating over the Maxwellian electron velocity distribution for various materials such as Be, C, Mo, and W, it is found that the wall potential depends strongly on the ion temperature and the wall material. Before the occurrence of the space‐charge‐limited (SCL ) emission, the wall potential decreases with increasing ion temperature. The variation of the sheath potential caused by SEE affects the sheath energy transmission and impurity sputtering yield. If SEE is below SCL emission , the energy transmission coefficient always varies with the wall materials as a result of the effect of SEE , and it increases as the ion temperature is increased. By comparison of with and without SEE , it is found that sputtering yields have pronounced differences for low ion temperatures but are almost the same for high ion temperatures.     

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.