高应变率下温度对单晶铁中孔洞成核与生长影响的分子动力学研究

采用嵌入原子势的分子动力学模拟方法,研究了5×10~9 s~(–1)应变率下,温度效应对单晶铁中孔洞成核与生长的影响,并对NAG (nucleation and growth)模型在单晶铁中的适用性进行了探讨.结果表明:随着温度的升高,单晶铁的抗拉强度峰值降低, 1100 K温度下单晶铁抗拉强度峰值比100 K温度下降低了35.9%.在100—700 K温度下,拉应力时程曲线表现出双峰值特点,分析表明,第一峰值是由于拉应力升高引起内部结构发生相变而产生,第二峰值则是因发生孔洞成核与生长而产生; 900—1100 K温度下,拉应力时程曲线表现为单峰值,孔洞成核与生长是拉应力下降的主要原因.分析发现,孔洞在高温下更容易成核,高应变率下单晶铁中孔洞成核与生长和NAG模型有较好的符合度,单晶铁中孔洞成核阈值与生长阈值都远高于低碳钢,并且孔洞成核阈值与生长阈值随着温度的升高而逐渐降低.研究结果可为建立高应变率下金属材料动态损伤演化模型提供借鉴.     

冲击波压缩下含纳米孔洞单晶铁的结构相变研究

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     

沿〈111〉晶向冲击加载下铜中纳米孔洞增长的塑性机制研究

 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。     

动态压缩下马氏体相变力学性质的微观研究

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     

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     

非一维应变冲击加载下高纯铜初始层裂行为

提出了一种锥形靶层裂实验新方法,开展非一维应变冲击条件下高纯铜初始层裂行为实验研究,讨论了锥形靶内部损伤分布特征及其与自由面速度典型特征之间的内禀关系.结果显示:1)初始层裂的锥形靶内部出现了连续损伤区,损伤区扩展方向与锥面平行,从锥底到锥顶呈现了不同的损伤状态,从微孔洞独立长大到局部聚集,最后形成宏观裂纹,这种损伤状态分布特征归因于锥形靶内部拉伸应力幅值和持续时间的空间演化;2)通过锥形靶横截面损伤度定量统计分析,揭示损伤演化早期的微孔洞成核与早期长大过程是随机的,而损伤演化后期的微孔洞聚集过程具有显著的局域化特征;3)不同位置处实测的自由面法向粒子速度剖面呈现出典型的层裂Pull-back信号,但是通过与内部损伤分布特征对比,揭示基于Pull-back速度获得高纯铜层裂强度本质是微孔洞成核阈值应力,Pull-back回跳速度斜率反映了损伤演化速率,Pull-back回跳幅值与损伤度引起的应力松弛密切相关.     

HMX晶体热致相变对损伤的影响

HMX基PBX炸药混合体系中炸药晶体在发生高温熔化和分解反应之前，会率先发生非均匀热膨胀和固相晶型转变，使材料的力学性能和安全性能发生突变。为探究HMX晶体的热致相变对材料内部损伤演化的影响机制，发展了考虑HMX晶体热膨胀和相变等变形机制的热力耦合晶体本构模型，从力学角度揭示了黏结剂包覆HMX晶体相变对体积变形、应力状态以及裂纹成核演化过程的影响机理，量化分析了升温速率对材料相变和裂纹损伤状态的影响规律。结果表明：随着加载温度升高，HMX晶体的热膨胀和β→δ相变导致体积增大，晶体内部形成拉伸应力状态，同时晶体与黏结剂相互挤压形成的局部压剪作用使晶体内部出现裂纹成核和扩展现象。相变温度附近HMX晶体内部裂纹成核和扩展数量显著增加，晶体内部发生不可逆损伤。外界升温速率对晶体内部裂纹形核扩展与损伤造成显著影响，较高的升温速率会加大晶体损伤程度，增加炸药内潜在热点源及意外点火风险。     

冲击加载下铝中氦泡和孔洞的塑性变形特征研究

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     

沿〈111〉晶向冲击加载下铜中纳米孔洞增长的塑性机制

用分子动力学方法计算模拟了单晶铜中纳米孔洞（约φ1．3nm）在〈111〉晶向冲击加载过程中的演化及其周围区域发生塑性变形的过程。模拟结果的原子图像如图1所示，其中活塞速度为500m／s，图中所示为4族连续三层穿过孔洞中心的{111}晶面在4000个时间步时（处于拉伸应力状态）的原子排列图像。从面心立方铜晶体中位错成核及运动特点可知，当位错在{111}面上成核和运动后，将产生层错和部分位错结构，我们正是根据此特点来判断在某{111}晶面上是否有位错的成核和运动。从图1可以看到，沿〈111〉晶向冲击加载后，     

强冲击载荷下含杂质的纯铝中微孔洞长大的动力学行为

采用LS-DYNA瞬态动力学有限元程序,对平板撞击加载下含初始杂质的纯铝样品中微孔洞的成核与长大进行了数值模拟。结果表明:微孔洞首先在杂质与基体的边界处成核,随后在局部严重塑性变形驱动下快速线性增长;微孔洞半径的增长速率与冲击加载强度两者之间近似成线性关系;材料屈服强度和初始杂质的大小对微孔洞相对的增长速率有明显的影响;当微孔洞长大阈值取屈服强度的3.5倍时,数值仿真结果与理论分析结果基本一致,这有助于进一步认识孔洞长大的动力学行为。     

Fe-Cr合金辐照空洞微结构演化的相场法模拟

Fe-Cr合金作为包壳材料在高温高辐照强度等极端环境下服役,产生空位和间隙原子等辐照缺陷,辐照缺陷簇聚诱发空洞、位错环等缺陷团簇,引起辐照肿胀、晶格畸变,导致辐照硬化或软化致使材料失效.理解辐照缺陷簇聚和长大过程的组织演化,能更有效调控组织获得稳定服役性能.本文采用相场法研究Fe-Cr合金中空洞的演化,模型考虑了温度效应对点缺陷的影响以及空位和间隙的产生和复合.选择400—800 K温度区间、0—16 dpa辐照剂量范围的Fe-Cr体系为对象,研究在不同服役温度和辐照剂量下的空位扩散、复合和簇聚形成空洞的过程.在400—800 K温度区间,随着温度的升高,Fe-Cr合金空洞团簇形核率呈现出先升高后下降的趋势.考虑空位与间隙的重新组合受温度的影响可以很好地解释空洞率随温度变化时出现先升高后降低的现象.由于温度的变化将影响Fe-Cr合金中原子离位阀能,从而影响产生空位和间隙原子.同一温度下,空洞半径和空洞的体积分数随辐照剂量的增大而增大.辐照剂量的增大,级联碰撞反应加强,空位与间隙原子大量产生,高温下空位迅速的扩散聚集在Fe-Cr合金中将形成更多数量以及更大尺寸的空洞.     

Effect of one-dimensional diffusion on void nucleation

Nucleation of voids via the stochastic accumulation of vacancies is considered when one-dimensionally migrating self-interstitials are present. A system instability signaling a non-equilibrium phase transition is found to occur when the mean free path of the one-dimensionally moving self-interstitials becomes comparable with the average distance between the voids at a sufficiently high void-number density. At this point, due to the exponential dependence of void nucleation probability on the net vacancy flux, the nucleation of voids is much more favored at the void lattice positions. At the same time, voids initially nucleated at positions where neighboring voids are non-aligned will shrink away. The shrinkage of non-aligned voids is caused entirely by the stochastic fluctuations in point-defect fluxes received by the voids. These two processes leave the aligned voids to form a regular lattice. The formation of the void lattice in this way can be accomplished at a void swelling of below 1%, in agreement with experimental observation. PACS 61.80.Az; 61.72.Cc; 05.65.+b     

Effect of voids and pressure on melting of nano-particulate and bulk aluminum

Molecular dynamics simulations are performed using isobaric–isoenthalpic (NPH) ensembles to study the effect of internal defects in the form of voids on the melting of bulk and nano-particulate aluminum in the size range of 2–9 nm. The main objectives are to determine the critical interfacial area required to overcome the free energy barrier for the thermodynamic phase transition, and to explore the underlying mechanisms for defect-nucleated melting. The inter-atomic interactions are captured using the Glue potential, which has been validated against the melting temperature and elastic constants for bulk aluminum. A combination of structural and thermodynamic parameters, such as the potential energy, Lindemann index, translational-order parameter, and radial-distribution functions, are employed to characterize the melting process. The study considers a variety of void shapes and sizes, and results are compared with perfect crystals. For nano aluminum particles smaller than 9 nm, the melting temperature is size dependent. The presence of voids does not impact the melting properties due to the dominancy of nucleation at the surface, unless the void size exceeds a critical value beyond which lattice collapse occurs. The critical void size depends on the particle dimension. The effect of pressure on the particulate melting is found to be insignificant in the range of 1–300 atm. The melting behavior of bulk aluminum is also examined as a benchmark. The critical interfacial area required for the solid–liquid phase transition is obtained as a function of the number of atoms considered in the simulation. Imperfections such as voids reduce the melting point. The ratio between the structural and thermodynamic melting points is 1.32. This value is comparable to the ratio of 1.23 for metals like copper.     

层错四面体对单晶铜层裂行为影响的分子动力学研究

层错四面体是一种典型的三维空位型缺陷,广泛存在于受辐照后的面心立方金属材料中,对材料的力学性能有显著的影响.目前,关于层错四面体对辐照材料层裂行为的影响还缺乏深入系统的研究.本文使用分子动力学方法模拟了含有层错四面体的单晶铜在不同冲击速度下的层裂行为,对整个冲击过程中的自由表面速度及微结构演化等进行了深入的分析.研究发现,层错四面体在冲击波作用下会发生坍塌,并进一步诱导材料产生位错、层错等缺陷.在中低速度加载下,层错四面体坍塌引起的缺陷快速向周围扩展,为孔洞提供了更宽的形核区域,促进了孔洞的异质成核,造成材料层裂强度大幅度减小.当冲击速度较高时,层错四面体坍塌导致的局部缺陷对材料的层裂强度不再有明显影响.     

Multiscale simulations of damage of perfect crystal Cu at high strain rates

We use the molecular dynamics code, large-scale atomic/molecular massively parallel simulator (LAMMPS), to simulate high strain rate triaxial deformation of crystal copper to understand void nucleation and growth (NAG) within the framework of an experimentally fitted macroscopic NAG model for polycrystals (also known as DFRACT model). It is seen that void NAG at the atomistic scales for crystal copper (Cu) has the same qualitative behaviour as the DFRACT model, albeit with a different set of parameters. The effect of material temperature on the nucleation and growth of voids is studied. As the temperature increases, there is a steady decrease in the void NAG thresholds and close to the melting point of Cu, a double-dip in the pressure–time profile is observed. Analysis of this double-dip shows disappearance of the long-range order due to the creation of stacking faults and the system no longer has a face centred cubic (fcc) structure. Molecular dynamics simulation of shock in crystal Cu at strain rates high enough to cause spallation of crystal Cu are then carried out to validate the void NAG parameters. We show that the pre-history of the material affects the void nucleation threshold of the material. We also simulate high-strain-rate triaxial deformation of crystal Cu with defects and obtain void NAG parameters. The parameters are then used in a macroscale hydrodynamic simulation to obtain spallation threshold of realistic crystal Cu. It is seen that our results match experimental results within the limit of 20% error.     

Spatiotemporal behavior of void collapse in shocked solids

Molecular dynamics simulations on a three-dimensional defective Lennard-Jones solid containing a void are performed in order to investigate detailed properties of hot spot generation. In addition to the temperature, I monitor the number of energetically colliding particles which characterizes the intensity of shock-enhanced chemistry. This quantity normalized by void volume is found to saturate for nanoscale voids and to be maximized after voids have completely collapsed. It makes an apparent comparison to the temperature which requires much larger void for the enhancement and becomes maximum during the early stage of the collapse. It is also found that the average velocity and the temperature of ejected molecules inside a cubic void are enhanced during the collapse because of the focusing of momentum and energy towards the centerline of a void.     

A study of void size growth in nonequilibrium stochastic systems of point defects

We study properties of voids growth dynamics in a stochastic system of point defects insolids under nonequilibrium conditions (sustained irradiation). It is shown thatfluctuations of defect production rate (external noise) increase the critical void radiuscomparing to a deterministic system. An automodel regime of void size growth in astochastic system is studied in detail. Considering a homogeneous system, it is found thatexternal noise does not change the universality of the void size distribution function;the mean void size evolves according to classical nucleation theory. The noise increasesthe mean void size and spreads the void size distribution. Studying dynamics of spatiallyextended systems it was shown that vacancies remaining in a matrix phase are able toorganize into vacancy enriched domains due to an instability caused by an elastic latticedeformation. It is shown that dynamics of voids growth is defined by void sinks strengthwith void size growth exponent varying from 1/3 up to 1/2.