冲击加载下孔洞诱导相变形核分析

用分子动力学方法模拟了冲击加载(沿［001］向)下单晶Fe中孔洞诱导相变形核及生长过程，并分析了初始温度对这一生长过程的影响.数值模拟显示：1) 相变形核首先出现在孔洞周围的(110)和(110)面上,并分别沿［110］，［110］向和［110］，［110］向生长成片状，之后核的生长方向则变为沿〈111〉向，形成“V”形板条状新相颗粒；2) 在相同冲击压力下，初始温度为300 K时在新相晶核边缘出现许多核胚，生成的新相颗粒比60 K时明显减小.这些现象表明，孔洞诱导相变形核及生长过程沿着特定晶向进行，而初     

冲击加载下孔洞诱导相变形核分析

用分子动力学方法模拟了冲击加载(沿［001］向)下单晶Fe中孔洞诱导相变形核及生长过程,并分析了初始温度对这一生长过程的影响.数值模拟显示：1) 相变形核首先出现在孔洞周围的(110)和(110)面上,并分别沿［110］,［110］向和［110］,［110］向生长成片状,之后核的生长方向则变为沿〈111〉向,形成“V”形板条状新相颗粒;2) 在相同冲击压力下,初始温度为300 K时在新相晶核边缘出现许多核胚,生成的新相颗粒比60 K时明显减小.这些现象表明,孔洞诱导相变形核及生长过程沿着特定晶向进行,而初 关键词： 相变 孔洞 分子动力学     

冲击压缩下金属钯的结构相变

钯作为典型高压标定材料,研究其在极端条件下的结构变化以及热力学性质具有广泛需求并充满了挑战,特别是冲击加载下钯的固-固相变过程研究仍然匮乏.本文基于嵌入原子势,使用经典分子动力学方法从原子角度揭示了冲击载荷加载下钯的结构相变路径,在0—375 GPa的压力区间观察到一系列复杂的结构转变特征,从初始的面心立方(FCC)结构,至带密排六方(HCP)结构的层错体心立方(BCC)结构,直至完全熔化.在沿<100>晶向冲击下,在70.0 GPa发现了FCC-BCC相变过程,远低于之前研究中静高压的结果.此外,还发现了冲击方向依赖的相变点,在沿着<110>及<111>晶向冲击时FCC-BCC相变压力分别增加至135.8和165.4 GPa,同时相比完美晶体,引入缺陷会使FCC-BCC相变压强值有20—30 GPa的增幅,并通过势能分布的分析予以验证.本文发现冲击加载下钯的FCC-BCC相变压力大大降低的特殊现象,为钯在高压实验等极端条件下的应用提供了新的理论认识.     

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.     

Amorphization under shock loading

Abstract

The problem of crystalline to amorphous (c → a) phase transformation, in the context of shock loading, is analyzed. The studies under static pressures show that beyond the stability field of the ambient phase, an amorphous phase may be realized if the kinetic conditions are not favorable to the accessibility of equilibrium phase of higher coordination. The examination of shock results of some of these substances reveals that the so-called “mixed phase” region begins at the pressureswhich are same as that oc c → a transformation in the static experiments. Further the Hugoniot temperatures at these pressures are far lower than required for the realization of the high pressure crystalline phase. From these observations as well as from an understanding gained through static experiments, we infer that these materials amorphize under shock loading. The analysis indicates that the existence of hot-spots is not essential to the formation of diaplectic glass. Instead, it seems to emerge directly from the solid-solid phase transformation, adequately aided by favourable kinetic conditions.     

均匀核化过程中凝结核分维数研究

运用分子动力学模拟方法,对水蒸汽均匀核化凝结过程进行了研究.采用分形理论分维数统计中的小盒计数法,对二维条件下凝结核的分维数的变化规律进行了统计计算.模拟结果表明,水蒸汽均匀核化过程中所形成的凝结核表面的分维数并非一过程量,凝结核表面分维数并不随凝结核的长大而变化,当凝结核长大到一定程度后,其表面分维数将达到一恒定值.本文对初始温度为500℃,密度分别为100和200 kg/m3的过热水蒸气冷却到20℃的过程进行了模拟,水蒸汽在二维均匀核化过程中所形成的凝结核表面分维数为1.79.     

Liquid xenon study under shock and quasi-isentropic compression

Abstract

The shock adiabat for liquid xenon in the density range of 5.2–7.9 g/cm³ and pressure range of 8–70 GPa was investigated. The brightness temperature of a shock wave front from 5000 K to ?15,000 K, as well as the electrical conductivity behind the front from 4·10³ to 1.2·10⁵ 1/Ohm m, were measured. X-ray technique was used to measure quasi-isentropic compression of liquid xenon up to ～13 g/cm³.

The equations of state for liquid and solid phases of xenon were found. Anomalous behavior of xenon at p=8.37 g/cm³ was revealed, that is due to a structural transition.     

钒的高压声速测量

采用反向碰撞方法进行了钒冲击实验,利用激光干涉测速技术对V/LiF窗口界面粒子速度剖面进行测量.通过对粒子速度剖面的分析获得了32—88 GPa压力范围内钒的高压声速.实验获得的声速-冲击压力关系在约60 GPa存在间断,表明钒发生了冲击相变.相变压力与静高压实验结果及第一性原理计算结果基本一致.     

On the viscous and inviscid stability of magnetohydrodynamic shock waves

We study the viscous and inviscid stability of shock waves in barotropic and full magnetohydrodynamics. We show that there are magnetohydrodynamic shock waves that are one-dimensionally stable as viscous shock profiles while they are multidimensionally strongly unstable as planar shock discontinuities.     

Synthesis of CsCl-type single-phase RuSi under shock compression

Shock recovery experiments were performed on ruthenium–silicon powder mixtures by a flyer plate impact technique. The flyer velocities were in the range of 0.46–2.73 km/s, and the incident shock pressures were calculated to be ～2.9–～40.4 GPa by the impedance matching method. The recovered samples were characterized by X-ray diffraction and scanning electron microscopy. Results indicate that shock could induce a reaction between ruthenium and silicon. The shock pressure was found to affect reaction kinetics and microstructure of the recovered sample significantly. The dynamic reaction has a threshold pressure, and the samples loaded above threshold pressure almost completely reacted to a single-phase intermetallic compound of CsCl-type RuSi. These results indicate that shock compression could be an effective way to synthesize RuSi.     

冲击加载条件下融石英对水的凝固相变的诱导效应

利用轻气炮冲击加载手段和透光性在线测试技术研究了融石英对水的再冲击结冰相变过程的影响.实验结果表明,当再冲击压力为1.28 GPa时,与融石英直接接触的水会发生凝固相变,而与融石英不接触的水在约2 μs观测期间仍然保持液相,证实融石英对水的冲击凝固相变过程产生了明显的诱导作用.同时还给出了相变动力学的解释. 关键词： 冲击 水 相变     

Phase and structure state of titanium loaded by spherically converging shock waves

The phase and structural states of titanium spheres loaded by spherical converging shock waves of various intensities were studied layer by layer by means of X-ray diffraction, optical, and transmission electron microscopy. It was established that defects of different types (twins, dislocations, and adiabatic shear bands) are produced during high-rate deformation occurring in materials under such method of pulsed loading. The amount and distribution of the defects depend on the loading intensity. The presence of the ω-phase is revealed only in the layers near the external surface of the titanium sphere after low-intensity loading.     

Modified shock waves for extracorporeal shock wave lithotripsy: a simulation based on the Gilmore formulation

Extracorporeal shock wave lithotripsy (SWL) is a reliable therapy for the treatment of urolithiasis. Nevertheless, improvements to enhance stone fragmentation and reduce tissue damage are still needed. During SWL, cavitation is one of the most important stone fragmentation mechanisms. Bubbles with a diameter between about 7 and 55 μm have been reported to expand and collapse after shock wave passage, forming liquid microjets at velocities of up to 400 m/s that contribute to the pulverization of renal calculi. Several authors have reported that the fragmentation efficiency may be improved by using tandem shock waves. Tandem SWL is based on the fact that the collapse of a bubble can be intensified if a second shock wave arrives tenths or even a few hundredths of microseconds before its collapse. The object of this study is to determine if tandem pulses consisting of a conventional shock wave (estimated rise time between 1 and 20 ns), followed by a slower second pressure profile (0.8 μs rise time), have advantages over conventional tandem SWL. The Gilmore equation was used to simulate the influence of the modified pressure field on the dynamics of a single bubble immersed in water and compare the results with the behavior of the same bubble subjected to tandem shock waves. The influence of the delay between pulses on the dynamics of the collapsing bubble was also studied for both conventional and modified tandem waves. For a bubble of 0.07 mm, our results indicate that the modified pressure profile enhances cavitation compared to conventional tandem waves at a wide range of delays (10-280 μs). According to this, the proposed pressure profile could be more efficient for SWL than conventional tandem shock waves. Similar results were obtained for a ten times smaller bubble.     

Effect of temperature on deformation of carbon nanotube under compression

The mechanical behaviour of carbon nanotubes is one of the basic research fields on the nanotube composites and nano machinery. Molecular dynamics is an effective way for investigating the behaviour of nano structure. The compression deformation of carbon nanotubes (CNTs) under different temperature is simulated, by using the Tersoff－Brenner potential to describe the interactions in CNTs. The results show that thermal fluctuations may induce the strained CNT to overcome the local energy barrier and develop the plastic deformation.     

纳米多晶铜中冲击波阵面的分子动力学研究

冲击波阵面反映材料在冲击压缩下的弹塑性变形行为以及屈服强度、应变率条件等宏观量, 还与冲击压缩后的强度变化联系. 本文使用分子动力学方法, 模拟研究了冲击压缩下纳米多晶铜中的动态塑性变形过程, 考察了冲击波阵面和弹塑性机理对晶界存在的依赖, 并与纳米多晶铝的冲击压缩进行了比较. 研究发现: 相比晶界对纳米多晶铝的贡献而言, 纳米多晶铜中晶界对冲击波阵面宽度的影响较小; 并且其塑性变形机理主要以不全位错的发射和传播为主, 很少观察到全位错和形变孪晶的出现. 模拟还发现纳米多晶铜的冲击波阵面宽度随着冲击应力的增加而减小, 并得到了冲击波阵面宽度与冲击应力之间的定量反比关系, 该定量关系与他人纳米多晶铜模拟结果相近, 而与粗晶铜的冲击压缩实验结果相差较大.     

冲击高压下硝基甲烷的拉曼光谱及其结构稳定性

在单次冲击压缩实验中,借助新建的瞬态拉曼光谱技术实现了对液态硝基甲烷冲击拉曼光谱的原位观测,来探究该样品分子在冲击波作用下的结构稳定性.实验发现,在10.6 GPa的冲击加载下硝基甲烷的拉曼特征峰仅发生了蓝移和展宽,而在观测波段未发现化学变化产生的迹象.这一结果否定了文献所报道的硝基甲烷在6 GPa~8.5 GPa的单次冲击压力区间内发生了化学反应的推论,同时也证实了在10.6GPa的冲击压力下硝基甲烷分子在约为516 ns的压缩时间内能够保持其结构的稳定.     

冲击压缩下物质黏性系数与冲击波阵面扰动衰减特性研究

为解决高温高压下物质黏性的测量问题,Sakharov曾提出一种冲击波小扰动实验方法,但人们一直未从理论上给出这类特定冲击波流场中扰动振幅衰减特性与黏性系数之间的量化关联.本文首次针对Mineev等的实验条件采用数值解方法定量地研究了金属铝(Al)中复杂流场演化过程、正弦形波阵面上相对扰动幅度的演化特征和它们的黏性效应,给出了相对扰动幅度衰减曲线的零点相对距离与黏性系数之间的定量关系.与Zaidel的均匀流场模型以及Miller等的非均匀流场模型相比,本文求解的流场演变问题已经接近实验的真实情况.利用本文数     

冲击高压下硝基甲烷的拉曼光谱及其结构稳定性

在单次冲击压缩实验中,借助新建的瞬态拉曼光谱技术实现了对液态硝基甲烷冲击拉曼光谱的原位观测,来探究该样品分子在冲击波作用下的结构稳定性。实验发现,在10.6GPa的冲击加载下硝基甲烷的拉曼特征峰仅发生了蓝移和展宽,而在观测波段未发现化学变化产生的迹象。这一结果否定了文献所报道的硝基甲烷在6GPa~8.5GPa的单次冲击压力区间内发生了化学反应的推论,同时也证实了在10.6GPa的冲击压力下硝基甲烷分子在约为516ns的压缩时间内能够保持其结构的稳定。     

单晶Cu冲击加载及卸载下塑性行为的微观模拟

使用分子动力学方法对室温下单晶铜沿［001］和［111］方向冲击加载及卸载下的塑性行为进行了模拟,得到了Hugoniot关系以及冲击熔化压力,与实验基本符合. 加载过程中,较高的初始温度有利于位错的形核与发展. 通过对冲击波在自由表面卸载过程的模拟和分析发现：卸载过程呈现“准弹性卸载行为”;沿［001］方向卸载后大量不全位错环与堆积层错消失,而沿［111］方向卸载后只有少量层错消失,部分层错甚至会发展扩大. 关键词： 分子动力学 冲击波 塑性     

冲击加载下孔洞贯通的微观机理研究

利用分子动力学方法计算模拟了沿〈100〉晶向冲击加载下单晶铜中双孔洞的贯通过程.发现孔洞周围发射剪切型位错环是孔洞塌缩和增长的原因.在拉伸阶段,孔洞首先分别独立增长,随后其周围塑性变形区开始交叠和相互作用,最后两个孔洞开始直接贯通.这种贯通模式和实验对延性材料中孔洞贯通过程的显微观察结果一致.对四种不同θ值（θ为两个孔洞中心连线与冲击加载方向之间的夹角）的模型分别进行了计算模拟,发现在相同的冲击加载强度下,θ＝0°和θ＝30°的孔洞之间没有相互贯通; 关键词： 纳米孔洞 分子动力学 冲击加载 贯通