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Atomistic simulation of fcc-bcc phase transition in single crystal Al under uniform compression
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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 (11) 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. 相似文献
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Atomistic simulation of fccben bcc phase transition in single crystal Al under uniform compression
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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. 相似文献
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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. 相似文献
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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. 相似文献
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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 相似文献
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Orientation dependence of structural transition in fcc Al driven under uniaxial compression by atomistic simulations
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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. 相似文献
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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. 相似文献
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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. 相似文献
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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 相似文献
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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 相似文献
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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. 相似文献
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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 相似文献