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     

载能Ni原子斜入射Pt(111)表面的分子动力学模拟

采用嵌入原子方法的原子间相互作用势,利用分子动力学模拟,详细研究不同角度入射的载能Ni原子在Pt(111)基体表面的沉积过程.结果表明,随着入射角度θ从0°增加到80°,溅射产额、表面吸附原子产额、空位产额的变化情况均可按入射角度近似地分为θ≤20°,20° < θ < 60°和θ≥60°三个区域.当θ≤20°时,载能沉积对基体表面的影响与垂直入射时的情况类似,表面吸附原子的分布较为集中,入射原子容易达到基体表面第二层及以下,对基体内部晶格产生-定的影响;在20° < θ < 60°的范围内,入射原子的注入深度有所下降,对基体内部晶格的影响减小,表面吸附原子的分布较为均匀,有利于薄膜的均匀成核与层状生长;当θ≥60°时,所有入射原子均直接被基体表面反射,表面吸附原子产额、溅射产额、表面空位产额均接近0,载能沉积作用没有体现.     

辐照损伤对钨晶格热导率影响的分子动力学研究

钨是最具应用前景的面向等离子体候选材料,但核聚变堆内强烈的辐照环境会使钨的近表面区域产生辐照损伤,进而影响其关键的导热性能.本文构建了包含辐照损伤相关缺陷的晶体钨模型,并采用非平衡分子动力学的方法定量研究了这些缺陷对钨导热性能的影响.结果表明,随中子辐射能量的增加,晶体内部留下的Frenkel缺陷数目增多进而导致钨的晶格热导率降低;间隙原子比空位更易于向晶界偏聚,且钨中的间隙钨原子与空位相比,使晶格热导率下降程度更大.纳米级氦气泡导致晶格热导率的显著降低,气孔率为2.1%时晶格热导率降至完美晶体的约25%.这些不同的缺陷造成不同程度的周围晶格扭曲,增加了声子散射几率,是导致晶格热导率下降的根源.     

质子对BaTiO3薄膜辐照损伤的计算机模拟

本文先应用分子动力学模拟BaTiO₃体系在初级击出原子(primary knock-on atom, PKA)轰击下缺陷产生和复合的动力学过程, 模拟结果表明：PKA的方向和能量对缺陷数目有重要影响, 并计算了Ba, O和Ti原子的平均位移阈能分别为69 eV, 51 eV和123 eV, 远大于SRIM程序默认的位移阈能25 eV. 然后应用蒙特卡罗软件包SRIM, 模拟质子在BaTiO₃薄膜中的能量损失过程, 比较位移阈能对模拟结果的影响, 分析质子能量和入射角度对空位数量以及分布的影响. 结果表明空位数量随着质子能量增加而增加, 增加的速率随能量的增加是降低的;当入射角度大于60°, 空位数量随入射角增大而明显减少.     

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     

替位杂质对低能Pt原子与Pt(111)表面相互作用影响的分子动力学模拟

采用嵌入原子方法的原子间相互作用势，通过分子动力学方法模拟了低能Pt原子与Cu，Ag，Au，Ni，Pd替位掺杂Pt(111)表面的相互作用过程，系统研究了替位原子对表面吸附原子产额、溅射产额和空位缺陷产额的影响规律，分析了低能沉积过程中沉积原子与基体表面的相互作用机理以及替位原子的作用及其影响规律.研究结果显示：替位原子的存在不仅影响着沉积能量较低时的表面吸附原子的产额与空间分布，而且对沉积能量较高时的低能表面溅射过程和基体表面空位的形成产生重要影响.替位原子导致的表面吸附原子产额、表面原子溅射以及空位形 关键词： 分子动力学 低能粒子 替位掺杂 表面原子产额 溅射 空位     

He,Au离子辐照AuCu_3致元素表面偏析

采用磁控溅射方法在单晶硅(111)衬底上制备了AuCu_3薄膜,用2 MeV He离子和1 MeV Au离子对薄膜进行辐照,用卢瑟福背散射对He,Au离子辐照前后AuCu_3薄膜近表面的成分变化进行了分析,对不同离子辐照导致的表面元素偏析行为进行了研究.结果表明:当2 MeV He离子辐照时,随着辐照剂量增大,观察到样品近表面Au元素偏析的趋势;当1 MeV Au离子辐照时,随着辐照剂量增大,观察到样品近表面Cu元素偏析的趋势,与He离子辐照相反.通过对He,Au离子在样品中产生的靶原子空位及其分布分析,发现靶原子空位浓度分布的梯度是导致两种不同表面元素偏析趋势的原因,空位扩散是其中的主要机理.     

γ射线辐照下多壁碳纳米管结构转变过程研究

采用60Coγ射线辐照纯净的多壁碳纳米管,用高分辨透射电镜和拉曼光谱,研究了多壁碳纳米管由石墨结构向无定形结构转变的演化过程.发现在γ射线辐照下,碳纳米管的外部石墨层逐渐失去最初的有序结构而向无定形结构转变.而且,随着γ射线辐照剂量的增加,无定形结构不断推进,而石墨层结构则不断减小,直至使整个碳纳米管变为一个中空的无定形纳米线结构.用原子位移理论和溅射机理对这种转变过程进行了分析.γ射线轰击碳纳米管击出碳原子,碳原子停留在晶格的间隙位置上产生间隙原子,在它原来的平衡位置则留下一个空位.当轰击粒子动能足够大时导致碰撞级联效应,无序结构增加.多数空位和间隙原子可能相互复合而彼此退火,但仍有少数原子作为间隙原子而造成晶格进一步缺陷.辐射也可以引起碳原子的溅射,溅射出来的碳原子沉积在碳纳米管的外壁上形成一层无定形碳结构.     

He+ 辐照剂量对钨纳米丝生长的影响

采用低能(50eV)大流强的He+ 辐照多晶钨材料,辐照温度1420±50K,辐照剂量从1.0×1024ions/m2逐渐增加到1.0×1027ions/m2,用扫描电子显微镜、透射电子显微镜、称重等手段分析辐照后钨样品表面微观结构的形貌改变及质量损失的情况,系统的研究了He+ 辐照剂量对钨纳米丝生长的影响.结果表明,随着He+ 辐照剂量的增加,钨纳米丝的厚度最终达到饱和,由于辐照后钨表面存在致密的钨纳米丝层,进而导致到达钨纳米丝层底部的He+ 数量和能量降低,从而导致钨纳米丝生长速率显著降低,且当钨纳米丝生长速率和和钨纳米丝的侵蚀速率相等时,钨纳米丝生长将会达到平衡.     

钨辐射损伤随辐照剂量变化的重离子辐照模拟研究

采用重离子辐照模拟方法和正电子湮没寿命测量技术研究了钨辐射损伤随辐照剂量的变化。20,60和90dpa（每个原子的位移次数）辐照损伤水平的实验结果表明,辐照在钨中产生单空位、双空位、位错和空位团等缺陷;随辐照剂量的增大,单空位、双空位和位错浓度增加,空位团的尺度和浓度都随之增大。Radiation damage in W has been studied as a function of irradiation dose by heavy ion simulation and positron annihilation lifetime measurement. The experimental results of 20, 60 and 90 dpa irradiations illustrate that the mono-and di-vacancies, dislocations and vacancy clusters are produced by the irradiation. The concentrations of the mono-and di-vacancies and dislocations and both the concentration and size of the vacancy clusters or voids all increase with the increasing of the irradiation dose.     

Optical characterization and laser damage of fused silica optics after ion beam sputtering

The sputtering process of fused silica bombarded by Ar ion beam is simulated with the SRIM software. The effects of ion beam energy and incident angle on sputtering yield and surface damage are computed. Since ion beam sputtering will result in defects in fused silica, such as E′ color centers and other lattice defects and probably Argon bubbles, the optimized sputtering energy is selected below 1 keV so that the projected range of Ar ions is less than 10 Å. The experimental results show that the scratches in subsurface of fused silica can be smoothed obviously and better surface can be obtained as the optimized parameters are used for ion beam sputtering. The laser induced damage threshold of fused silica increases by about 18% after ion beam sputtering.     

Angle of incidence effects in a molecular solid

We investigate the influence of the angle of incidence on the sputter yield when bombarding molecular solid, benzene, with C₆₀. Our simulations show that at normal incidence, essentially all of the projectile energy is deposited into the substrate within ∼2.5 nm of the surface. However, at 75° incident angle, only 35% of the projectile energy is deposited within a depth of less than 1.5 nm of the surface while 65% of the projectile energy is reflected. Therefore, important aspects of the collision process which are dependent upon energy deposition, such as sputter yield, ejection depth, and molecule dissociation, may change as the incident angle changes.     

The effect of incident angle on the C60 bombardment of molecular solids

The effect of incident angle on the quality of SIMS molecular depth profiling using C₆₀⁺ was investigated. Cholesterol films of ∼300 nm thickness on Si were employed as a model and were eroded using 40 keV C₆₀⁺ at an incident angle of 40° and 73° with respect to the surface normal. The erosion process was characterized by determining at each angle the relative amount of chemical damage, the total sputtering yield of cholesterol molecules, and the interface width between the film and the Si substrate. The results show that there is less molecule damage at an angle of incidence of 73° and that the total sputtering yield is largest at an angle of incidence of 40°. The measurements suggest reduced damage is not necessarily dependent upon enhanced yields and that depositing the incident energy nearer the surface by using glancing angles is most important. The interface width parameter supports this idea by indicating that at the 73° incident angle, C₆₀⁺ produces a smaller altered layer depth. Overall, the results show that 73° incidence is the better angle for molecular depth profiling using 40 keV C₆₀⁺.     

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.     

Damage of low-energy ion irradiation on copper nanowire: molecular dynamics simulation

Physical and chemical phenomena of low-energy ion irradiation on solid surfaces have been studied systematically for many years, due to the wide applications in surface modification, ion implantation and thin-film growth. Recently the bombardment of nano-scale materials with low-energy ions gained much attention. Comared to bulk materials, nano-scale materials show different physical and chemical properties. In this article, we employed molecular dynamics simulations to study the damage caused by low-energy ion irradiation on copper nanowires. By simulating the ion bombardment of 5 different incident energies, namely, 1~keV, 2~keV, 3~keV, 4~keV and 5~keV, we found that the sputtering yield of the incident ion is linearly proportional to the energies of incident ions. Low-energy impacts mainly induce surface damage to the nanowires, and only a few bulk defects were observed. Surface vacancies and adatoms accumulated to form defect clusters on the surface, and their distribution are related to the type of crystal plane, e.g. surface vacancies prefer to stay on (100) plane, while adatoms prefer (110) plane. These results reveal that the size effect will influence the interaction between low-energy ion and nanowire.     

Mechanical properties of self-irradiated single-crystal copper

Molecular dynamics simulations are performed to investigate the influence of irradiation damage on the mechanical properties of copper. In the simulation, the energy of primary knocked-on atoms （PKAs） ranges from 1 to 10 keV, and the results indicate that the number of point defects （vacancies and interstitials） increases linearly with the PKA energy. We choose three kinds of simulation samples： un-irradiated and irradiated samples, and comparison samples. The un-irradiated samples are defect-free, while irradiation induces vacancies and interstitials in the irradiated samples. It is found that due to the presence of the irradiation-induced defects, the compressive Young modulus of the single-crystal Cu increases, while the tensile Young modulus decreases, and that both the tensile and compressive yield stresses experience a dramatic decrease. To analyze the effects of vacancies and interstitials independently, the mechanical properties of the comparison samples, which only contain randomly distributed vacancies, are investigated. The results indicate that the vacancies are responsible for the change of Young modulus, while the interstitials determine the yield strain.     

PKA原子和SKA原子对同位素(溅射)富集度的贡献分析

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Planarization of inhomogeneous structures by means of physical ion sputtering

The dynamics of ion-beam etching of test microstructures, simulating fragments of the surface structure of very large-scale modern integrated circuits, has been studied. Aluminum strip microstructures, 0.5 μm high and 1 μm wide deposited on the surface or embedded into SiO₂, were used as test samples. 1 keV Ar⁺ ion beam 1 with a current density 0.5 mA/cm₂, incident on the surface of a sample, rotating at a speed of 60 r/min, at an angle of 87°, has been used in the experiments. The surface morphology evolution was studied using atomic-force microscopy. The experiments demonstrate that physical ion sputtering at glancing incident angles can be used for the planarization of originally inhomogeneous structures. The achieved planarization degree allows one to use this method for defect detection in the metallization multilevel layers of very large-scale modern integrated circuits.     

Research on the interference fringe contrast in ground glass shape measurement

To measure the ground glass surface shape, the oblique incidence method applied using a Fizeau interferometer. Interferograms with sufficient contrast values are needed during the measurement. The formula to calculate the fringe contrast in ground glass shape measurement is derived to give an optimum incident angle for the ground glass with different surface roughness. Four specimens grinded by abrasives numbered #400, #700, #1500 and #2000 are measured, using aluminum coated mirror as the reflective flat in the experiment. The minimum incident angles of the four specimens are 83°, 82°, 76° and 75° respectively. The contrast values of the interferograms with the specimens at different incident angles are measured using phase shifting interferometry and the results match the theoretical ones. The oblique incidence method can be used to measure ground glasses grinded by #400 abrasive and finer ones. A sufficient contrast can be achieved with the incident angle slightly greater than the minimum angle.