硅纳米薄膜中声子弹道扩散导热的蒙特卡罗模拟

通过建立声子散射概率函数描述声子在输运过程中的散射,提出了一种模拟声子弹道扩散导热的蒙特卡罗方法,并将其应用于硅纳米薄膜中的稳态和瞬态弹道扩散导热过程的研究. 提出的蒙特卡罗方法对边界发射的声子束进行跟踪,根据散射概率函数模拟声子束在传播区域内经历的散射过程,并通过统计声子束的分布得到温度分布. 稳态导热过程的模拟发现,尺寸效应会引起边界温度跳跃,其值随着Knudsen数的增大而增大;计算的硅纳米薄膜的热导率随着厚度的增大而增大,与文献中的实验数据和理论模型相符. 通过瞬态导热过程的模拟得到了纳米薄膜内的温度分布随时间的变化,发现瞬态导热过程中的热波现象与空间尺度相关,材料尺寸越小,弹道输运越强,薄膜中的热波现象也越显著. 关键词： 纳米薄膜 弹道扩散导热 蒙特卡罗模拟 尺寸效应     

优化脉冲间距的多脉冲尾流加速PIC模拟

多脉冲激光尾波场加速电子方法中限制尾波场振幅的主要机理是“相位失谐”,起源于非线 性效应导致尾波波长随振幅的增长而变大,从而后续脉冲逐渐偏离加速相位. 借助2D3V PIC 模拟方法优化各脉冲之间的间距,使之等于前面脉冲激发的尾波波长,模拟结果表明激发了 更大振幅的尾波场,同时激发了更强的“前向Raman散射”,它在限制尾波场进一步增长的 过程发挥了重要作用. 关键词： 多脉冲激光尾波加速 有质动力 相位失谐 前向Raman散射     

论FeCr合金辐照损伤的多尺度模拟

铁素体/马氏体钢具有优异的抗辐照肿胀和抗腐蚀能力,是聚变堆、ADS和四代堆结构材料重要候选者之一.多尺度模拟在核武器自辐照损伤、压力容器辐照脆化、医学材料辐照损伤等方面有着广泛的应用.国际上围绕F/M FeCr合金辐照损伤开展了大量的多尺度模拟工作.论文概述了F/M FeCr合金辐照损伤多尺度模拟研究现状及进展,并针对目前存在的某些问题提出了解决建议. 关键词： 铁素体/马氏体FeCr合金 辐照损伤 多尺度模拟     

SiC纳米杆的弛豫性能研究

采用Tersoff势对SiC驰豫性能进行了分子动力学模拟.模拟了SiC在驰豫过程中的动态平衡变化过程，研究了表面效应和小尺寸效应对原子位置，原子能量分布的影响.模拟结果表明，SiC纳米杆受表面效应和小尺寸效应的影响很大，在不加外载和约束的情况下，出现了不同于宏观SiC杆的弯扭屈伸现象，最终形成了带有一定扭转弯曲量、总能量达到最低的稳定状态. 关键词： SiC纳米杆 分子动力学 表面效应 小尺寸效应     

计及级联内缺陷空间关联的团簇动力学模拟

团簇动力学（CD）是一种快速模拟材料辐照损伤长时间动力学演化方法.基于平均场速率理论的CD不考虑级联内的缺陷空间关联效应.而实体动力学蒙特卡罗（OKMC）模型虽然考虑空间关联效应,但受到时间尺度和辐照剂量的限制.将模拟粒子初级辐照级联缺陷分布的Monte Carlo模型（IM3D）与OKMC基于常数时间退火方法进行耦合,有效计及级联内的缺陷空间关联性,作为CD模型的有效辐照产生项,建立计及空间关联效应的团簇动力学模型（CD-SC）.结果表明：CD-SC模拟的辐照损伤结果与长时间OKMC结果吻合.有助于提高典型辐照条件下核材料长时间辐照损伤的多尺度模型的准确度和效率.     

多约束纳米结构的声子热导率模型研究

纳米技术的快速发展使得对微纳尺度导热机理的深入研究变得至关重要. 理论和实验都表明, 在纳米尺度下声子热导率将表现出尺寸效应. 基于声子玻尔兹曼方程和修正声子平均自由程的方法得到了多约束纳米结构的声子热导率模型, 可以描述多个几何约束共同作用下热导率的尺寸效应. 不同几何约束对声子输运的限制作用可以分开计算, 总体影响则通过马西森定则进行耦合. 对于热流方向的约束, 采用扩散近似的方法求解声子玻尔兹曼方程; 对于侧面边界约束, 采用修正平均自由程的方法计算边界散射对热导率的影响. 得到的模型能够预测纳米薄膜(法向和面向)及有限长度方形纳米线的热导率随相应特征尺寸的变化. 与蒙特卡罗模拟及硅纳米结构热导率实验值的对比验证了模型的正确性.     

激光限制结晶技术制备nc-Si/SiO2多层膜

在等离子体增强化学气相淀积系统中，采用aSi:H层淀积和原位等离子体氧化相结合的逐层生长技术制备了aSi:H/SiO_2多层膜.在激光诱导限制结晶原理基础上，使用KrF准分子脉冲激光为辐照源，对aSi:H/SiO_2多层膜进行辐照，使纳米级厚度的aSi:H子层晶化.Raman散射谱和电子衍射谱的结果表明，经过激光辐照后纳米Si颗粒在原始的aSi:H子层内形成，晶粒尺寸可以根据aSi:H层的厚度精确控制.还研究了样品的光致发光（PL）特性以及激光辐照能量密度对PL性质的影响. 关键词： 脉冲激光 多层膜 限制结晶     

电磁辐照金属铝膜材料释气效应研究

为研究空间环境中通用航天器表面覆盖的热控层电磁辐照效应,采用粒子模拟(PIC)和蒙特卡罗(MC)模拟相结合方法,建立了真空环境下电磁辐照航天器热控材料模型,模拟了场致电子发射、次级电子倍增、释气雪崩电离的全过程,并讨论了释气密度对热防护材料表面产生释气电离现象的影响。通过对比不同释气密度下该过程产生的电子和离子情况,获得热防护材料表面释气产生雪崩电离的阈值。模拟结果表明,当铝膜表面气体密度较小时,由于材料表面释气碰撞电离概率偏低而不会发生雪崩电离;只有当释气密度超过阈值时,材料表面释气碰撞电离过程加强,材料表面发生雪崩电离生成等离子体,等离子体吸收电磁波能量,其离子和电子总能量提升,可能对金属铝膜材料造成损伤。     

纳米团聚生长的多重分形谱

采用小角x射线散射（SAXS）方法，对两类具有代表性的纳米团聚的生长分形进行了表征.一 类为用化学方法 (水合肼溶液还原法) 制备的纳米金属Ni粉；另一类通过物理方法(纳米晶 化处理)，由非晶基体相中生长纳米晶相、形成非晶/纳米晶双相结构的Finemet (Fe_{73 .5} Cu₁Nb₃Si_13.5B₉) 合金.上述两 类材料的纳米团聚在生长过程中都存在 明显元素扩散迁移，形成在1—100 nm范围内的元素分布非均匀区域.这些元素分布的非均匀 区域具有多重质量生长分形特征，其尺度大小和分布方式对最终的材料的物理性能至关重要 .SAXS方法是表征这类具有分形生长特征的纳米团聚微观结构信息的强有力手段.从方法论的 角度详述了从SAXS测量到获得多重分形谱的处理过程，这一实验研究分析手段对于定量考察 纳米微结构形貌的生长机理和性能的其他研究课题有一定的帮助作用. 关键词： 纳米材料 分形生长 小角x射线散射 磁性材料     

纳秒级脉冲激光诱导Zn掺杂过程中GaN/Al2O3材料的温度分布及热形变解析分析

分析了纳秒级脉冲激光作用下GaN的激光诱导Zn的掺杂过程.利用简化的一维模型，给出一种比较直观的脉冲激光辐照下GaN/Al₂O₃材料温度分布的解析形式，得到了GaN材料表面温度与激光辐照时间的关系以及材料形变与深度的关系.在激光脉冲作用时，GaN材料表面的温度与辐照时间的平方根成正比.脉冲过后，材料温度分布梯度和热形变分布随深度发生变化，接近表面的温度梯度最大，热形变量也最大.而在连续脉冲作用时表面的温度呈锯齿状不断升高. 关键词： 激光诱导 2O₃')" href="#">GaN/Al₂O₃ 温度分布 热形变     

Laser induced electronic acceleration process in nano dot

A physical model of the laser induced electron transport in dielectric with small size is discussed. The model assumes that free electrons are originally existent or produced by impact detrapping. The free electrons transporting in low dimensional dielectrics interact with phonons and surface. When the laser electric field strength is high enough, the inelastic electron scattering such as impact ionization and cascade processes will play important roles. A small size effect has been found in electron absorbing laser energy under the conditions that the laser wavelength is in near infrared zone and the material has size in nanometer level. This is a very significative effect to enlighten us on preparing ultrahigh threshold laser films with new nano-structure.     

Scattering mechanisms of charge carriers in transparent conducting oxide films

Scattering mechanisms of charge carriers in Transparent Conducting Oxide (TCO) films have been analyzed theoretically. For the degenerate polycrystalline TCO films with relatively large crystallite sizes and high carrier concentrations (higher than 5 × 10¹⁸ cm^–3), the depletion layers between crystallites are very thin compared to the crystallite sizes, and the grain boundary scattering on electrical carriers makes a small contribution to limit the mobility of the films. Instead of thermionic emission current, a tunneling current dominates the electron transport over grain boundaries. The Petritz model which is based on thermionic emission and extensively quoted in literature should not be applicable. The main scattering mechanisms for the TCO films are ionized impurity scattering in the low-temperature range and lattice vibration scattering in the high-temperature range. The ionized impurity scattering mobility is independent of temperature and the mobility due to thermal lattice vibration scattering is inversely proportional to the temperature. The results obtained from Hall measurements on our ZnO, ITO, SnO₂ and SnO₂:F films prepared with various methods supports the analysis.     

Resistivity of thin gold films on mica induced by electron-surface scattering: Application of quantitative scanning tunneling microscopy

We report a comparison between the resistivity measured on thin gold films deposited on mica, with predictions based upon classical theories of size effects (Drude's, Sondheimer's and Calecki's), as well as predictions based upon quantum theories of electron-surface scattering (the modified theory of Sheng, Xing and Wang, the theory of Tesanovic, Jaric and Maekawa, and that of Trivedi and Aschroft). From topographic images of the surface recorded with a Scanning Tunneling Microscope, we determined the rms roughness amplitude, δ and the lateral correlation length, ξ corresponding to a Gaussian representation of the average height-height autocorrelation function, describing the roughness of each sample in the scale of length set by the Fermi wave length. Using (δ, ξ) as input data, we present a rigorous comparison between resistivity data and predictions based upon the theory of Calecki as well as quantum theoretical predictions without adjustable parameters. The resistivity was measured on gold films of different thickness evaporated onto mica substrates, between 4 K and 300 K. The resistivity data covers the range 0.1 < x(T) < 6.8, for 4 K < T < 300 K, where x(T) is the ratio between film thickness and electron mean free path in the bulk at temperature T. We experimentally identify electron-surface and electron-phonon scattering as the microscopic electron scattering mechanisms giving rise to the macroscopic resistivity. The different theories are all capable of estimating the thin film resistivity to an accuracy better than 10%; however the mean free path and the resistivity characterizing the bulk turn out to depend on film thickness. Surprisingly, only the Sondheimer theory and its quantum version, the modified theory of Sheng, Xing and Wang, predict and increase in resistivity induced by size effects that seems consistent with published galvanomagnetic phenomena also arising from electron-surface scattering measured at low temperatures.     

Surface scattering resonance absorption of free electron in nano structured materials

A physical model has been established for calculating the electronic transportation in nano structured material when it is irradiated by a laser pulse with a power density in a magnitude of GW/cm². The Monte Carlo technique has been selected to deal with the electron scattering process. In the process of electrons absorbing laser energy, a surface scattering resonance absorption mechanism and a small-size effect can be found. The regularities of electron energy changes with laser wavelength, structure dimension, and orientation of nano-line have been analyzed.     

电场中不同能量密度激光烧蚀制备纳米硅晶粒分布特性

在室温和10 Pa氩气环境中,引入平行于靶面方向的直流电场,通过改变脉冲激光能量密度烧蚀单晶硅靶,在与羽辉轴线呈不同角度的衬底上沉积纳米硅晶薄膜。利用扫描电子显微镜和拉曼散射谱对沉积样品进行分析,结果表明:随着激光能量密度的增加,位于相同角度衬底上的晶粒尺寸和面密度逐渐变大;在同一激光能量密度下,零度角处衬底上的晶粒尺寸和面密度最大,且靠近接地极板处的值比与之对称角度处略大。通过朗缪尔探针对不同能量密度下烧蚀羽辉中硅离子密度变化的诊断、结合成核区内晶粒成核生长动力学过程,对晶粒分布特性进行了分析。     

FABRICATION AND CHARACTERIZATION OF THE SIZE-CONTROLLED AND PATTERNED nc-Si DOTS

A new method of phase-modulated excimer laser crystallization is adopted to fabricate the patterned nanometer-sized crystalline silicon (nc-Si) dots within the sandwiched structure (a-SiN_x:H/a-Si:H/a-SiN_x:H) films. The results of transmission electron microscopy, electron diffraction and Raman scattering show the ultra-thin and single-layer nc-Si films were patterned in the lateral direction and the size of crystallites is controlled by the thickness of as-deposited a-Si film in the longitudinal direction. The effects of the laser energy density on the structures of the samples and the crystallization mechanism are discussed.     

An electrohydrodynamics model for non-equilibrium electron and phonon transport in metal films after ultra-short pulse laser heating

The electrons and phonons in metal films after ultra-short pulse laser heating are in highly non-equilibrium states not only between the electrons and the phonons but also within the electrons. An electrohydrodynamics model consisting of the balance equations of electron density, energy density of electrons, and energy density of phonons is derived from the coupled non-equilibrium electron and phonon Boltzmann transport equations to study the nonlinear thermal transport by considering the electron density fluctuation and the transient electric current in metal films, after ultra-short pulse laser heating. The temperature evolution is calculated by the coupled electron and phonon Boltzmann transport equations, the electrohydrodynamics model derived in this work, and the two-temperature model. Different laser pulse durations, film thicknesses, and laser fluences are considered. We find that the two-temperature model overestimates the electron temperature at the front surface of the film and underestimates the damage threshold when the nonlinear thermal transport of electrons is important. The electrohydrodynamics model proposed in this work could be a more accurate prediction tool to study the non-equilibrium electron and phonon transport process than the two-temperature model and it is much easier to be solved than the Boltzmann transport equations.     

Sr-doping effects on conductivity,charge transport,and ferroelectricity of Ba0.7La0.3TiO3 epitaxial thin films

Sr-doped Ba_0.7La_0.3TiO₃(BSLTO)thin films are deposited by pulsed laser deposition,and their microstructure,conductivity,carrier transport mechanism,and ferroelectricity are systematically investigated.The x-ray diffraction measurements demonstrate that Sr-doping reduces the lattice constant of BSLTO thin films,resulting in the enhanced phonon energy in the films as evidenced by the Raman measurements.Resistivity-temperature and Hall effect measurements demonstrate that Sr can gradually reduce electrical resistivity while the electron concentration remains almost unchanged at high temperatures.For the films with semiconducting behavior,the charge transport model transforms from variable range hopping to small polaron hopping as the measurement temperature increases.The metalic conductive behaviors in the films with Sr=0.30,0.40 conform to thermal phonon scattering mode.The difference in charge transport behavior dependent on the A-site cation doping,is clarified.It is revealed that the increasing of phonon energy by Sr doping is responsible for lower activation energy of small polaron hopping,higher carrier mobility,and lower electrical resistivity.Interestingly,the piezoelectric force microscopy(PFM)results demonstrate that all the BSLTO films can exhibit ferroelectricity,especially for the room temperature metallic conduction film with Sr=0.40.These results imply that Sr-doping could be a potential way to explore ferroelectric metal materials for other perovskite oxides.     

Size effects under a strong magnetic field: Hall effect induced by electron-surface scattering on thin gold films deposited onto mica substrates under high vacuum

We report measurements of the Hall effect performed on 4 gold films evaporated onto mica substrates where the signal arises primarily from electron-surface scattering. The measurements were performed at low temperatures T (4 K < or = T < or = 50 K) under high magnetic field strengths B (1.5 T < or = B < or = 9 T), with B oriented perpendicular to the films.     

Phase transitions in <Emphasis Type="Italic">a</Emphasis>-Si:H films on a glass irradiated by high-power femtosecond pulses: Manifestation of nonlinear and nonthermal effects

The crystallization of amorphous silicon films 90-nm thick irradiated by laser pulses (a wavelength of 800 nm and a pulse duration of 120 fs) is investigated using Raman scattering spectroscopy and electron microscopy. The absorption coefficient for 800-nm low-power probe radiation by an a-Si:H film is small but can increase owing to nonlinear effects for high-power pulses. According to the estimates, the energy absorbed in the film is insufficient for its heating and complete melting but is sufficient for the generation of free charge carriers with a density of about 10²² cm^?3. The electron and phonon temperatures in this case are strongly different and silicon becomes unstable. Thus, the action of such a short laser pulse cannot be reduced only to the heating effects and subsequent phase transitions through the liquid or solid phase.