共查询到18条相似文献,搜索用时 62 毫秒
1.
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 相似文献
2.
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 相似文献
3.
通过分子动力学模拟研究了在相同冲击加载强度下单晶铝中氦泡和孔洞的塑性变形特征,结果发现氦泡和孔洞的塌缩是由发射剪切型位错环引起的,而没有观测到棱锥型位错环发射. 氦泡和孔洞周围的位错优先成核位置基本一致,但是氦泡周围发射的位错环数目比孔洞多,位错环发射速度明显比孔洞快. 且氦泡和孔洞被冲击波先扫过部分比后扫过部分发射位错困难. 通过滑移面上的分解应力分析发现,氦泡和孔洞周围塑性特征的差别是由于氦泡内压引起最大分解应力分布改变造成的. 氦泡和孔洞被冲击波先后扫过部分塑性不对称是因为冲击波扫过时引起形状变化,
关键词:
分子动力学
冲击波
氦泡
孔洞 相似文献
4.
用分子动力学方法计算模拟了沿〈111〉晶向冲击加载过程中,单晶铜中纳米孔洞(直径约1.3 nm)的演化及其周围区域发生塑性变形的过程。模拟结果表明,在沿〈111〉晶向冲击加载后,在面心立方(fcc)结构中的4族{111}晶面中有3族发生了滑移。伴随孔洞的增长,在所激活的3族{111}晶面上,观察到位错在孔洞表面附近区域成核,然后向外滑移,其中在剪切应力最大的〈112〉方向上,其位错速度超过横波声速,其它〈112〉方向的位错速度低于横波声速。模拟得到的位错阻尼系数范围与实验值基本符合。由于孔洞周围产生的滑移在空间比较对称,孔洞增长形貌接近球形。在恒定的冲击强度下,孔洞半径增长速率近似保持恒定,其速率随着冲击强度的增加而增大。 相似文献
5.
利用分子动力学模拟方法对含纳米孔洞的单晶铁在冲击波压缩下的结构相变(由体心立方结构α到六角密排结构ε)进行了研究,单晶铁样品的尺寸为17.2nm×17.2nm×17.2nm,总原子数428341个,在样品的中央预置一个直径为1.12nm的孔洞,利用一活塞分别以350,500,1087m/s的速度撞击样品产生冲击波,对应的冲击波压缩应力分别为12,17,35GPa.撞击方向沿单晶铁的[100]晶向.计算结果表明,在冲击波压缩下,孔洞对铁中的相变起了诱导作用,伴随着孔洞的塌陷,相变首先出现在孔洞周围的(011)面和(011)面上,然后扩展到整个样品.通过分析冲击压缩下原子的位移历史,解释了相变的微观机制,发现孔洞周围的原子在{011}面上沿〈011〉晶向滑移,离孔洞中心距离越近的{011}面上的原子容易滑移,间隔一层的{011}面与相邻层原子的移动位移幅度不同,这种相对滑移导致出现了新的结构(hcp结构).
关键词:
相变
分子动力学
冲击波
纳米孔洞 相似文献
6.
利用分子动力学方法模拟计算了单晶铜中纳米孔洞在沿〈111〉晶向冲击加载下增长的早期过程.测量发现不同加载强度下等效孔洞半径随时间近似成线性变化.观测到单孔洞增长的两种位错生长机理:加载强度较低时,只在沿着冲击加载方向的孔洞顶点附近区域有位错的成核和运动;而随着加载强度超过一定阈值,在沿冲击加载和其垂直方向的孔洞顶点区域都观察到位错的成核和运动.在前一种机理作用下,孔洞只沿加载方向增长;在后一种机理作用下,孔洞同时沿加载和垂直于加载方向增长.分析孔洞表面原子的位移历史,发现沿加载及与其垂直方向的孔洞顶点沿径向的速度基本恒定,由此提出了一个孔洞生长模型,可以解释孔洞增长的线性生长规律.
关键词:
纳米孔洞
分子动力学
冲击加载
位错 相似文献
7.
8.
9.
10.
利用分子动力学模拟研究了完美单晶铁以及含不同尺寸孔洞的单晶铁相变过程,分析了孔洞尺寸对相变过程的影响。模拟结果表明:孔洞的存在降低了相变的阈值应力,加速了相变区域成核速率和相变传播速率;随着孔洞直径的增大,相变的阈值应力逐渐降低;孔洞也改变了相变的初始成核区域,使相变区域呈现出一个蝴蝶状的形貌;孔洞反射的稀疏波对相变成核区域的影响随孔洞体积增大而增大,导致孔洞周围出现大量的无序结构原子;孔洞体积对相变的影响也体现在了粒子速度空间分布上,压缩过程中孔洞周围出现的大量“热点”导致了更低的粒子速度空间分布。 相似文献
11.
利用分子动力学模拟研究了完美单晶铁以及含不同尺寸孔洞的单晶铁相变过程,分析了孔洞尺寸对相变过程的影响。模拟结果表明:孔洞的存在降低了相变的阈值应力,加速了相变区域成核速率和相变传播速率;随着孔洞直径的增大,相变的阈值应力逐渐降低;孔洞也改变了相变的初始成核区域,使相变区域呈现出一个蝴蝶状的形貌;孔洞反射的稀疏波对相变成核区域的影响随孔洞体积增大而增大,导致孔洞周围出现大量的无序结构原子;孔洞体积对相变的影响也体现在了粒子速度空间分布上,压缩过程中孔洞周围出现的大量“热点”导致了更低的粒子速度空间分布。 相似文献
12.
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. 相似文献
13.
14.
使用分子动力学方法,模拟了活塞以恒定加速运动从一端压缩单晶铁(沿[001]晶向)发生马氏体相变的微观过程.根据模拟结果将上述压缩过程分为弹性压缩、晶格软化、相变(bcc至hcp)、超应力松弛和高压相弹性压缩五个阶段,对各阶段的原子滑移规律和应力变化特征做了详细分析.分析得出应力超过约10 GPa时,开始出现弹性常数软化行为;层错结构(fcc)和孪晶界为新相形核的两种缺陷,前者更为稳定;相变后粒子首先进入超应力松弛状态(即沿加载方向的偏应力呈现负值),在应力超过约36 GPa粒子转变为高压相弹性压缩状态.
关键词:
分子动力学
单晶铁
相变
动态压缩 相似文献
15.
Atomistic simulation of fcc-bcc phase transition in single crystal Al under uniform compression
下载免费PDF全文
![点击此处可从《中国物理 B》网站下载免费的PDF全文](/ch/ext_images/free.gif)
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
16.
Molecular dynamics simulation was conducted to investigate the phase transformation behaviour of nickel–titanium (NiTi, 50%-50% at.%) nanopillar under uniaxial compression at loading rates varying from 3.30 × 107 to 3.30 × 109 s?1 and at temperatures varying from 325 to 600 K. The phase transformation of NiTi was observed to be sensitive to loading rates and temperatures. The phase transformation stress of B2 → B19 increased with increasing temperature while it was insensitive to loading rate. The phase transformation stress of B19 → B19′ → BCO increased with increasing strain rate and decreasing temperature. In addition, reverse phase transformation was observed during compression due to the interaction between the phase transformation of B19 → B19′ → BCO and the deformation twinning/dislocation slide-induced plasticity of the BCO phase, leading to different residual crystal structures after loading. Moreover, a diagram for the phase transformation behaviour of NiTi in the simulated ranges of strain rate and temperature was obtained, from which the contrary experimental observations on the phase transformation behaviour of NiTi from the studies of Nemat-Nasser et al. (Mech. Mater. 37 (2005) p.287) and Liao et al. (J. Appl. Phys. 112 (2012) p.033515) at various strain rates could be well explained. 相似文献
17.
Atomistic simulation of fccben bcc phase transition in single crystal Al under uniform compression
下载免费PDF全文
![点击此处可从《中国物理 B》网站下载免费的PDF全文](/ch/ext_images/free.gif)
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
18.
The dynamic response of crystalline materials subjected to extreme shock compression is not well understood. The interaction between the propagating shock wave and the material’s defect occurs at the sub-nanosecond timescale which makes in situ experimental measurements very challenging. Therefore, computer simulation coupled with theoretical modelling and available experimental data is useful to determine the underlying physics behind shock-induced plasticity. In this work, multiscale dislocation dynamics plasticity (MDDP) calculations are carried out to simulate the mechanical response of copper reported at ultra-high strain rates shock loading. We compare the value of threshold stress for homogeneous nucleation obtained from elastodynamic solution and standard nucleation theory with MDDP predictions for copper single crystals oriented in the [0 0 1]. MDDP homogeneous nucleation simulations are then carried out to investigate several aspects of shock-induced deformation such as; stress profile characteristics, plastic relaxation, dislocation microstructure evolution and temperature rise behind the wave front. The computation results show that the stresses exhibit an elastic overshoot followed by rapid relaxation such that the 1D state of strain is transformed into a 3D state of strain due to plastic flow. We demonstrate that MDDP computations of the dislocation density, peak pressure, dynamics yielding and flow stress are in good agreement with recent experimental findings and compare well with the predictions of several dislocation-based continuum models. MDDP-based models for dislocation density evolution, saturation dislocation density, temperature rise due to plastic work and strain rate hardening are proposed. Additionally, we demonstrated using MDDP computations along with recent experimental reports the breakdown of the fourth power law of Swegle and Grady in the homogeneous nucleation regime. 相似文献