脉冲强激光辐照下材料响应的非傅里叶效应

 研究了在多脉冲强激光辐照下靶材的热传导与热冲击特性。基于非傅里叶导热定律和热弹性理论,推导出多脉冲激光辐照下靶材温度场和热应力场的解析式;结合适当的边界条件,以不锈钢靶材为例,利用有限差分法和Matlab计算得到了多脉冲强激光辐照下靶材内部过余温度随时间和深度演化情况以及内部热应力的演化规律。计算结果表明：多脉冲激光辐照下靶材热响应在离边界不同截面处温度波形变化出现延迟性,其滞后性能与弛豫时间有关;非傅里叶解中应力波的波前十分陡峭,具有明显的热冲击性。     

超短激光诱导金属薄膜后向层裂的分子动力学模拟

 采用结合双温模型的分子动力学方法详尽描述了应力约束区域内部金属薄膜后向层裂的动力学过程。与辐照表面在激光加热作用下机械稳定性受到强烈影响而发生的前向喷射不同，后向层裂是冷材料的断裂。分析了层裂机制，得出靶材是在卸载波及被反射的压力波的共同作用下发生层裂;探讨了激光诱导压力波的传播规律，预测了不同靶厚下的层裂厚度及其对层裂开始时间的影响。     

靶材吸收率变化与烧蚀过程熔融前靶材温度分布

讨论了脉冲激光沉积法中烧蚀阶段熔融前靶材吸收率的变化对于其温度分布的影响. 给出了靶材吸收率随时间的变化规律，并在此基础上，利用较为符合实际的高斯分布表示脉冲激光输入能量密度，建立了相应的热传导方程. 结合适当的边界条件，利用有限差分法，以硅靶材和钨靶材为例，给出了靶材熔融前温度分布随时间和深度变化的演化分布规律，同时对相关过程的物理图像进行详细的讨论.对于吸收率的变化与脉冲激光能量密度的分布对于相应过程的影响，进行了分析讨论. 结果表明，在脉冲激光中间的持续过程中，忽略靶材吸收率的变化对于最终的模拟结果有重要影响，从而导致理论结果与实验数据有较大差异. 关键词： 脉冲激光沉积 吸收率 有限差分 温度演化     

纳秒脉冲激光沉积薄膜过程中的烧蚀特性研究

研究了高能短脉冲激光薄膜制备的整个烧蚀过程.首先建立了基于超热理论的烧蚀模型，然 后利用较为符合实际的高斯分布表示脉冲激光输入能量密度，给出了考虑蒸发效应不同阶段 的烧蚀状态方程.结合适当的边界条件，以Si靶材为例，利用有限差分法得到了靶材在各个 阶段温度随时间和烧蚀深度的演化分布规律及表面蒸发速度与烧蚀深度在不同激光辐照强度 下随时间的演化规律.结果表明，在脉冲激光辐照阶段，靶材表面的蒸发效应使得靶材表面 温度上升显著放缓；在激光辐照强度接近相爆炸能量阈值时，蒸发速度与蒸发厚度的变化由 于逆流现象将显著放缓.还得到了考虑了熔融弛豫时间及蒸发效应的固-液界面随时间的演化 方程，这一结论较先前工作更具有普适性. 关键词： 脉冲激光烧蚀 热流方程 温度演化 有限差分法     

飞秒激光烧蚀镍钛形状记忆合金的蚀除机理

结合双温模型的分子动力学模拟方法,研究了飞秒激光脉冲辐照B2结构镍钛合金时烧蚀阈值附近的靶材蚀除机制,数值模拟了中心波长为800nm,脉宽为100fs,能量密度为25~50mJ/cm2的激光与90nm厚B2结构镍钛合金薄膜相互作用过程。确定了脉宽为100fs的脉冲激光与镍钛形状记忆合金相互作用的烧蚀阈值,发现烧蚀阈值条件下,靶材的蚀除机制是单纯基于应力作用的机械破碎;烧蚀阈值附近,未蚀除靶材受热影响发生无序化相变的区域较小,且随激光能量密度的降低而减小。提高激光功率密度,烧蚀同时呈现热机械蚀除和机械破碎机制。     

超短激光诱导金属薄膜后向层裂的分子动力学模拟(英文)

采用结合双温模型的分子动力学方法详尽描述了应力约束区域内部金属薄膜后向层裂的动力学过程。与辐照表面在激光加热作用下机械稳定性受到强烈影响而发生的前向喷射不同,后向层裂是冷材料的断裂。分析了层裂机制,得出靶材是在卸载波及被反射的压力波的共同作用下发生层裂;探讨了激光诱导压力波的传播规律,预测了不同靶厚下的层裂厚度及其对层裂开始时间的影响。     

激光辐照下卫星筒体部分多物理建模及毁伤效应分析

激光反卫星武器是干扰、破坏星载光电仪器设备或摧毁卫星平台的重要手段。基于Fourier的非稳态导热方程,结合靶材内部的实际结构和金属材料的高温特性,通过建模与数值仿真,实现了卫星筒体在激光辐照下毁伤的仿真过程,获得了典型工况下靶材的温度、熔化深度和内部应力分布等多物理变化规律。分析了不同功率密度的激光对靶材温度场和熔化速率的影响,以及靶材内部的应力耦合现象。分析结果表明:随着激光功率密度的不断升高,靶材的毁伤速率不断增加,但在相变处其熔化速率趋于稳定;同时,在典型工况下,由于应力耦合效应靶材会在极短的时间内超出许用应力值,发生损毁。     

脉冲激光烧蚀过程中靶材表面熔融前温度分布与激光功率密度分布的研究

用较为符合实际的高斯分布表示了脉冲激光输出功率密度分布，讨论了脉冲激光功率密度分布函数形状变化对烧蚀过程中靶材表面熔融前温度分布的影响。建立了考虑热源项的热传导方程，并给出了相应的边界条件。以Si为例，用有限差分方法模拟了温度随时间、位置的变化规律，模拟过程中强调了对边界条件的处理，使整体截断误差保持最小。通过改变脉冲激光功率密度分布函数的形状，分析了温度分布的变化。结果表明，相比恒定脉冲功率密度输出，功率密度高斯分布的激光束与靶材作用时高温阶段的温度变化率变大，靶材表面熔融时刻热扩散距离增加；当激光器上升沿变陡时，在有效作用时间内温度上升得更快，对加工区域周围热效应的影响明显减弱，而热扩散距离变小。     

气体凝聚团簇源中团簇形成的DSMC研究

利用直接模拟蒙特卡洛方法(DSMC),模拟了气体凝聚团簇源在不同的腔长,不同的腔壁温度和不同惰性气体的含量的条件下,Cu团簇的尺寸分布.模拟结果表明:腔的长度越长,产生大团簇的比例越大;腔壁的温度越低,产生的大团簇的比例越大;惰性气体的含量比例越高,产生的大团簇的比例越小;相同的惰性气体含量下,He/Ar比值越高,产生大团簇的比例越大.     

脉冲激光制备薄膜材料的烧蚀机理

研究了脉冲激光烧蚀靶材的整个过程.从包含热源项的导热方程出发，利用适当的动态边界条件，详细研究了靶材在熔融前后的温度分布规律，并且给出了熔融后的固、液分界面的变化规律.熔融后的温度演化规律和固液相界面均以解析表达式的形式给出.还根据能量平衡原理给出烧蚀面位置随时间的变化规律.以硅靶材为例计算模拟了激光烧蚀的整个过程，与实验结果符合较好. 关键词： 脉冲激光 烧蚀面 熔融 温度演化     

Plume splitting in pico-second laser-material interaction under the influence of shock wave

In this work, molecular dynamics simulations are conducted to study the physics of plume splitting in pico-second laser material interaction in background gas. The velocity distribution shows a clear split into two distinctive components. Detailed atom trajectory track reveals the behavior of atoms within the peaks and uncovers the mechanisms of peak formation. The observed plume velocity splitting emerges from two distinguished parts of the plume. The front peak of the plume is from the faster moving atoms and smaller particles during laser-material ablation. This region experiences strong constraint from the ambient gas and has substantial velocity attenuation. The second (rear) peak of the plume velocity originates from the larger and slower clusters in laser-material ablation. These larger clusters/particles experience very little constraint from the background, but are affected by the relaxation dynamics of plume and appear almost as a standing wave during the evolution. Density splitting only appears at the beginning of laser-material ablation and quickly disappears due to spread-out of the slower moving clusters. It is found that higher ambient pressure and stronger laser fluence favor earlier plume splitting.     

Molecular dynamics study of Laplace pressure in solid-state nanostructures

The paper provides a comprehensive molecular dynamics study of nanostructures compressed by a system of surface atoms to analyze their surface tension. Surface tension is here understood as phenomena resulting from the presence of surface atoms. All main properties of nanostructures are conditioned by a highly developed surface. The number of surface atoms and their energy are comparable to those of bulk atoms.It is shown that at cryogenic temperatures, spherical solid-state clusters of size up to 10 nm reveal excess pressure. This pressure owes to compression of the clusters by surface atoms.The molecular dynamics study of thermodynamic properties of the nanostructures demonstrates that the increase in pressure in clusters of size from 2 to 9 nm with temperature is due to the gas component and the slope on the temperature dependence of thermal pressure does not depend on the cluster size. It is also shown that the surface tension coefficient decreases with an increase in temperature. A theoretical expression for this dependence is derived suggesting that there exists a certain Laplace temperature at which compressive pressure in a cluster is balanced by thermal gas pressure.     

266 nm飞秒激光烧蚀单晶硅的分子动力学模拟

 基于Stillinger-Weber(SW)势和“x-分区”模型,用分子动力学方法模拟了266 nm飞秒激光烧蚀单晶硅的过程,给出了烧蚀过程的物理图像,烧蚀过程中材料内部缺陷的产生与发展最终导致整层材料被移除。对比研究了烧蚀材料中不同区域粒子的运动轨迹,结果体现了在固、液、气不同状态下粒子的运动特征。模拟了激光诱导应力波的传播,其速度为8.18 km/s。     

Ag-Cu双金属团簇中Ag原子偏析行为的 分子动力学研究

采用了恒温分子动力学方法系统模拟研究了不同尺寸不同组分的Ag-Cu双金属团簇的退火过程。分析低温退火结构可得团簇中Ag原子的偏析行为：在Ag原子所占比率较少时,Ag原子全部占据在团簇表面;随着Ag原子数的增多,直到Ag和Cu的比率接近时,绝大多数Ag原子仍占据在团簇表面;这与实验观测Ag-Cu混合团簇中Ag原子的偏析行为完全一致。通过细致研究Ag-Cu双金属团簇中Ag原子的偏析行为与团簇尺寸、组分和温度的关系发现：当Ag原子所占比重明显少于Cu原子时,在各不同尺寸下,Ag原子偏析温度点均高于熔点,即在熔点以上一定温度范围内仍会出现Ag原子的偏析现象;当Ag原子所占比重明显多于Cu原子时,在各不同尺寸下,体系偏析温度点均低于团簇熔点;对于较大尺寸团簇,在Ag原子所占比重接近于Cu原子时,体系偏析温度点与团簇熔点相同。     

Single impurity effect on the melting of nanoclusters

We show by molecular dynamics simulations that the melting temperature of clusters can be tuned by selective doping. In fact, a single Ni or Cu impurity in Ag icosahedral clusters considerably increases the melting temperature even for sizes of more than a hundred atoms. The upward shift is correlated to the strain relaxation induced by a small central impurity in icosahedral clusters.     

Molecular dynamics study of thermal stress and heat propagation in tungsten under thermal shock

Using molecular dynamics （MD） simulation, we study the thermal shock behavior of tungsten （W）, which has been used for the plasma facing material （PFM） of tokamaks. The thermo-elastic stress wave, corresponding to the collective displacement of atoms, is analyzed with the Lagrangian atomic stress method, of which the reliability is also analyzed. The stress wave velocity corresponds to the speed of sound in the material, which is not dependent on the thermal shock energy. The peak pressure of a normal stress wave increases with the increase of thermal shock energy. We analyze the temperature evolution of the thermal shock region according to the Fourier transformation. It can be seen that the “obvious” velocity of heat propagation is less than the velocity of the stress wave; further, that the thermo-elastic stress wave may contribute little to the transport of kinetic energy. The heat propagation can be described properly by the heat conduction equation. These results may be useful for understanding the process of the thermal shock of tungsten.     

Fe基体中包含Cu团簇的Fe-Cu二元体系在升温过程中结构变化的原子尺度计算

采用基于嵌入原子方法的分子动力学方法模拟了具有体心立方晶格结构的Fe基体中包含小尺寸Cu纳米粒子的Fe-Cu二元体系在升温过程中的原子堆积结构变化.进行了Cu原子均方位移、Cu原子对分布函数和原子的径向密度分布函数的计算,并对纯Cu原子区、Fe-Cu界面区和纯Fe基体区的分区域原子堆积结构进行了分析.结果表明,Fe基体内Cu团簇的尺寸及其在Fe基体内所能占据区域的大小,对不同温度下的Cu团簇内原子堆积结构及Fe基体的原子堆积结构具有影响.升温过程中不同尺寸受基体约束Cu团簇对Fe基体结构改变的影响表现出很大差异.对于Fe_(bulk)-Cu_(135)体系,基体的应变临近Fe-Cu界面区,同时在团簇中间的基体区域出现大量空位缺陷和应变集中区;对于Fe_(bulk)-Cu_(141)体系,随温度升高,基体中出现的应变区域表现为小尺寸、数量多向大尺寸、小数量的变化.     

Atomic mechanism of glass formation in supercooled monatomic liquids

Atomic mechanism of glass formation in supercooled monatomic liquids is monitored via analyzing the spatial arrangement of solid-like atoms. The supercooled states are obtained by cooling from the melt using molecular dynamics (MD) simulation. Solid-like atoms, detected via Lindemann-like freezing criterion, are found throughout the liquid. Their number increases with decreasing temperature and they form clusters. In the deeply supercooled region, all solid-like atoms form a single percolation cluster which spans throughout the system. The number of atoms in this cluster increases steeply with further cooling. Glass formation in supercooled liquids occurs when a single percolation cluster of solid-like atoms involves the majority of atoms in the system to form a relatively rigid glassy solid. By analyzing the temperature dependence of static and dynamic properties, we identify three characteristic temperatures of glass formation in supercooled liquids including the Vogel–Fulcher temperature.     

Time-resolved shock-wave photography above 193-nm excimer laser-ablated graphite surface

Highly oriented pyrolytic graphite (HOPG) was ablated by a 193-nm ArF excimer laser in air. The fluence was varied in the range 1-25 J/cm². Every laser shot hit a pristine graphite surface. The emerging shock wave was recorded by a nanosecond-resolution photographic arrangement. The velocity of the shock wave as a function of time and laser fluence was measured. The amount of energy that generates the shock wave was determined and found to be about 5-7% of the incident laser energy. The shock wave is already present 10-15 ns after the maximum of the incident laser pulse. These facts imply that, even if high-energy (10-100 eV) ions, atoms, or clusters leave the surface, a layer several 10 nm thick has to be removed during this short period. The temperature of the shock front is ~2500-4000 K, as derived from the measured velocities. Measuring the ablation depth by atomic force microscopy as a function of fluence revealed that the single-shot ablation threshold is 1.4ǂ.2 J/cm², and the effective absorption coefficient is ~1.5᎒⁵ cm^-1.