Atomistic simulation of fcc-bcc phase transition in single crystal Al under uniform compression

By molecular dynamics simulations employing an embedded atom model potential,we investigate the fcc-to-bcc phase transition in single crystal Al,caused by uniform compression.Results show that the fcc structure is unstable when the pressure is over 250 GPa,in reasonable agreement with the calculated value through the density functional theory.The morphology evolution of the structural transition and the corresponding transition mechanism are analysed in detail.The bcc (011) planes are transited from the fcc (11) plane and the (11) plane.We suggest that the transition mechanism consists mainly of compression,shear,slid and rotation of the lattice.In addition,our radial distribution function analysis explicitly indicates the phase transition of Al from fcc phase to bcc structure.     

Atomistic simulation of fccben bcc phase transition in single crystal Al under uniform compression

By molecular dynamics simulations employing an embedded atom model potential, we investigate the fcc-to-bcc phase transition in single crystal Al, caused by uniform compression. Results show that the fcc structure is unstable when the pressure is over 250 GPa, in reasonable agreement with the calculated value through the density functional theory. The morphology evolution of the structural transition and the corresponding transition mechanism are analysed in detail. The bcc (011) planes are transited from the fcc (111) plane and the (111) plane. We suggest that the transition mechanism consists mainly of compression, shear, slid and rotation of the lattice. In addition, our radial distribution function analysis explicitly indicates the phase transition of Al from fcc phase to bcc structure.     

部分道路关闭引起的交通激波特性研究

本文根据实际交通中经常遇到的交通事故或部分道路施工等情况, 建立了部分道路关闭的交通流模型. 采用平均场理论分析和确定性NS元胞自动机规则分别对模型进行解析和数值模拟, 结果表明, 系统存在三种稳定的物理状态:低密度相、激波相和高密度相, 并找到了系统发生相变的临界密度. 理论分析和数值模拟能很好地符合.     

Formation of argon cluster with proton seeding

ABSTRACT

We employ force-field molecular dynamics simulations to investigate the kinetics of nucleation to new liquid or solid phases in a dense gas of particles, seeded with ions. We use precise atomic pair interactions, with physically correct long-range behaviour, between argon atoms and protons. Time dependence of molecular cluster formation is analysed at different proton concentration, temperature and argon gas density. The modified phase transitions with proton seeding of the argon gas are identified and analysed. The seeding of the gas enhances the formation of nano-size atomic clusters and their aggregation. The strong attraction between protons and bath gas atoms stabilises large nano-clusters and the critical temperature for evaporation. An analytical model is proposed to describe the stability of argon-proton droplets and is compared with the molecular dynamics simulations.     

高压作用下相分离液体玻璃转变的分子动力学研究

采用分子动力学模拟方法,研究了二元混合液体在不同外压作用下的相分离与玻璃转变过程,计算了相分离液体在玻璃转变过程中的结构和动力学特征.研究发现,外压会促进相分离的产生,并提高玻璃转变温度,会使β弛豫出现的温度更高、存在的时间更长,导致系统扩散性降低.同时还发现,相分离液体的玻璃转变过程存在微观不均匀现象. 关键词： 相分离 玻璃转变 分子动力学模拟 外压影响     

Study on the propagation of coupling shock waves with phase transition under combined tension-torsion impact loading

Phase transition can strongly change the stress wave propagation features. In this paper, the characteristic wave propagation under combined tension and torsion impact loading was studied with a simplified constitutive model of phase transition considering both pressure and shear stress. The results showed that for loading from the austenitic phase to the mixed phase, the wave propagation was similar to that in the elasto-plastic materials. However, for an instantaneous loading from the austenitic phase or mixed phase directly to the martensitic phase, a coupling shock wave (CSHW) with phase transition was predicted due to the second phase strengthening effect, which has barely been studied before. Through analysis of the constitutive equations with phase transition and the discontinuity conditions of shock waves, the control equations of the generalized Hugoniot curve was obtained and the CSHW problem with phase transition was solved analytically. An independent numerical simulation of step loading along a NiTi thin walled tube suffering a combined tension-torsion impact loading was given to prove the existence of CSHW. The simulation discloses the formation mechanism of CSHW and the adjusting process of the stress state ahead of CSHW, which reflects the intrinsic characteristic of materials with strong nonlinear constitutive behavior.     

单轴应变驱动铁bcc—hcp相转变的微观模拟

用分子动力学方法模拟了沿〈001〉晶向应变加载和卸载情况下单晶铁中体心立方(bcc)与六方密排(hcp)结构的相互转变,分析了相变的可逆性和微结构演化特征.微观应力的变化显示样品具有超弹性性质,而温度变化表明在相变和逆相变过程中均出现放热现象.相变起始于爆发式均匀形核,晶核由块状颗粒迅速生长为沿{011}晶面的片状分层结构; 而卸载逆相变则从形核开始就呈现片状形态,且相界面晶面指数与加载相变完全一致,表现出形态记忆效应.在两hcp晶核生长的交界面易形成面心立方(fcc)堆垛层错. fcc通过在hcp晶粒内     

几种铁基非晶合金激波诱导晶化中的若干奇异物理效应研究

应用x射线衍射、透射电子显微镜和差示扫描量热实验技术，研究了FeCuNbBSi，FeBSi，FeMoBSi几种铁基非晶合金的激波诱导晶化.研究结果表明：非晶态合金激波诱导晶化中存在若干应用传统长程扩散相变理论难以解释的奇异物理效应.用非晶态合金激波流化晶化可以很好地解释激波诱导非晶晶化中的各种奇异物理效应. 关键词： 激波晶化 非晶态合金 激波流化 流体扩散     

Orientation dependence of structural transition in fcc Al driven under uniaxial compression by atomistic simulations

By molecular dynamics simulations employing an embedded atom method potential,we have investigated structural transformations in single crystal Al caused by uniaxial strain loading along the [001],[011] and [111] directions. We find that the structural transition is strongly dependent on the crystal orientations. The entire structure phase transition only occurs when loading along the [001] direction,and the increased amplitude of temperature for [001] loading is evidently lower than that for other orientations. The morphology evolutions of the structural transition for [011] and [111] loadings are analysed in detail. The results indicate that only 20% of atoms transit to the hcp phase for [011] and [111] loadings,and the appearance of the hcp phase is due to the partial dislocation moving forward on {111} fcc family. For [011] loading,the hcp phase grows to form laminar morphology in four planes,which belong to the {111} fcc family; while for [111] loading,the hcp phase grows into a laminar structure in three planes,which belong to the {111} fcc family except for the (111) plane. In addition,the phase transition is evaluated by using the radial distribution functions.     

Structure and phase transition of a two—dimensional dusty plasma

The structure and phase transition of a two-dimensional (2D) dusty plasma have been investigated in detail bymolecular dynamics simulation. Pair correlation function, static structure factor, mean square displacement, and bondangle correlation function have been calculated to characterize the structural properties. The variation of internalenergy, shear modulus, particle trajectories and structural properties with temperature has been monitored to studythe phase transition of the 2D dusty plasma system. The simulation results are in favour of a two-step continuoustransition for this kind of plasma.     

Omega phase of zirconium: Formation under shock wave compressin and stability at atmospheric pressure

Abstract

The structure of Zr after shock compression in the 8–32 GPa range at initial tempertures 290 K and 90 K has been investigated by X-ray diffraction and transmission electron microscopy. ω-phase fraction vs. peak pressure and crystallographic relationship between α- and ω-phases have been obtained. A dilatometric study of Zr samples containing ω-phase has been performed.     

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     

边界层效应影响等离子体气动激励诱导激波机理

针对小型暂冲式超声速风洞进行的诱导激波实验结果,提出等离子体气动激励诱导激波的机理不仅取决于放电时产生的焦耳热效应,放电区域的边界层厚度也起到了决定性的作用的推论。为进一步验证此思想,在高超声速激波风洞进行了等离子体气动激励诱导激波的实验研究。结果表明,在边界层很薄的情况下,等离子体气动激励能够诱导出斜激波。分别阐述了两种实验条件下诱导激波的机理,证实了边界层效应在等离子体与激波相互作用中起到了决定性作用。     

边界层效应影响等离子体气动激励诱导激波机理

 针对小型暂冲式超声速风洞进行的诱导激波实验结果,提出等离子体气动激励诱导激波的机理不仅取决于放电时产生的焦耳热效应,放电区域的边界层厚度也起到了决定性的作用的推论。为进一步验证此思想,在高超声速激波风洞进行了等离子体气动激励诱导激波的实验研究。结果表明,在边界层很薄的情况下,等离子体气动激励能够诱导出斜激波。分别阐述了两种实验条件下诱导激波的机理,证实了边界层效应在等离子体与激波相互作用中起到了决定性作用。     

强激光与稠密等离子体作用引起的冲击波加速离子的研究

用二维PIC（Particle-in-Cell）程序模拟研究了强激光与稠密等离子体靶作用产生的无碰撞静电冲击波的结构和这种冲击波对离子的加速过程,研究发现由于冲击波前沿附近的双极电场的作用,具有一定初速度的离子能被该双极场俘获并获得加速,最终能够被加速到两倍冲击波速度.冲击波加速可以得到准单能的离子能谱,叠加在通过鞘层加速机理产生的宽度离子能谱上.还对不同激光强度和不同等离子体密度情况下形成的冲击波进行了比较.研究表明,强度相对较低的激光在高密度等离子体中可以产生以一定速度传播的静电孤波结构,后者只能加速 关键词： 强激光 稠密等离子体 无碰撞静电冲击波 离子加速     

纳米多晶铁的冲击相变研究

利用分子动力学方法研究了不同晶粒度的纳米多晶铁在冲击压缩下的结构相变过程,模拟结果表明:纳米多晶铁的冲击结构相变(由体心立方(bcc)结构 α 相到六角密排(hcp)结构 ε 相)发生的临界冲击应力在15 GPa左右.纳米多晶铁在经过弹性压缩变形后,晶界导致的塑性变形开始发生,然后大多数相变从晶界成核并最终发展为大规模相变.不同变形过程在应力和粒子速度剖面上能得到清晰的体现,并通过微观原子结构分析分辨.冲击压缩后的微观结构以晶界原子和以fcc结构原子充当孪晶界的hcp原子为主.晶粒度明显影响晶界变形及相变 关键词： 冲击相变 纳米多晶铁 冲击波 分子动力学     

Molecular dynamics simulations of phase transition of n-nonadecane under high pressure

The phase transition behavior of n-nonadecane under high pressure was investigated with molecular dynamics (MD) simulations method. A simplified model with amorphous structure and periodic boundary conditions in constant-temperature, constant-pressure ensemble was used in this study. The results showed that the whirling and molecules motion of n-nonadecane chains were restrained by the high pressure. The simulated phase transition temperature of n-nonadecane under high pressure is higher than that under atmospheric pressure. The order parameter of n-nonadecane decreases with the increase in temperature. The simulations reveal that MD is an effective method to understand the phase transition of alkane-based phase change materials on molecular and atomic scale.     

固体氩的晶格热导率的非简谐晶格动力学计算

用一种非简谐晶格动力学方法, 使用相互作用势作为惟一的输入参数, 准确地计算了固体氩的各个声子的频率和弛豫时间. 并将这些结果进一步和玻尔兹曼输运方程相结合, 预测了固体氩从10 K 到80 K 区间的热导率, 并得到了与实验值非常符合的结果. 分析了运用非简谐晶格动力学方法进行数值计算过程中的各个相关的计算参数, 包括布里渊区中倒格子矢量的选取, δ 函数的展宽的选择等对热导率和声子弛豫时间预测结果的影响. 通过对各个声子模式对热导率贡献的分析, 发现随着温度升高, 高频声子对于热导率的贡献率也逐渐变大, 结果和理论预测完全一致. 关键词： 热导率 固体氩 非简谐晶格动力学 声子     

液体中激光等离子体冲击波波前传播特性研究及测试

将空气中球对称冲击波衰减波前传播公式推广到非完全中心对称情况，根据对光学阴影法对激光等离子体冲击波波前测试数据的计算分析，提出液体中点源激光等离子体冲击波旋转椭球面波前传播公式.并且用声学方法对水中和酒精中的激光等离子体冲击波波前进行实验测试，结果表明测试结果与计算公式相吻合. 关键词： 激光 等离子体冲击波 旋转椭球面