〈111〉晶向冲击加载下单晶铜中纳米孔洞增长的早期动力学行为

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     

冲击条件下含纳米空洞的单晶铜的塌缩

利用分子动力学方法研究了单晶铜中不同大小的球形空洞在冲击波下的演化过程.模拟结果表明不同大小空洞的塌缩过程不同.模拟中冲击波由空洞左边扫向空洞右边.在较大尺寸的空洞塌缩过程中会产生系列的位错环.当空洞半径较小时，先在空洞的右侧形成位错环，当空洞半径增大到某一临界大小时，在空洞左右两侧同时产生位错环，当空洞半径较大时，先在空洞左侧形成位错环.当空洞左右两侧的位错环均形成以后，其右侧位错环前端的生长速度大于其左侧的.空洞半径增大，相应的位错环前端的生长速度变化不大.当空洞半径增大时，空洞中心指向位错源的矢量方     

冲击条件下含纳米空洞的单晶铜的塌缩

利用分子动力学方法研究了单晶铜中不同大小的球形空洞在冲击波下的演化过程.模拟结果表明不同大小空洞的塌缩过程不同.模拟中冲击波由空洞左边扫向空洞右边.在较大尺寸的空洞塌缩过程中会产生系列的位错环.当空洞半径较小时,先在空洞的右侧形成位错环,当空洞半径增大到某一临界大小时,在空洞左右两侧同时产生位错环,当空洞半径较大时,先在空洞左侧形成位错环.当空洞左右两侧的位错环均形成以后,其右侧位错环前端的生长速度大于其左侧的.空洞半径增大,相应的位错环前端的生长速度变化不大.当空洞半径增大时,空洞中心指向位错源的矢量方 关键词： 纳米空洞 位错环 冲击波 塑性变形     

循环载荷下纳米铜/铝薄膜孔洞形核、生长及闭合的分子动力学模拟

本文运用分子动力学模拟了在应变幅比为R=–1的循环载荷条件下,扩散焊纳米铜/铝双层薄膜内部孔洞形核、生长以及闭合的演化机理.研究发现,在循环载荷条件下,孔洞主要在铜/铝双层膜的铝侧内部形核,且有孔洞Ⅰ和孔洞Ⅱ两种演化方式.孔洞Ⅰ在铜-铝相互扩散形成双层膜时在因柯肯达尔效应所产生出的空隙缺陷位置处形核,这种形核方式下,空隙缺陷形成空位后,空位在铝侧无序结构内部向铜原子数相对密集的区域移动.当空位聚集形成孔洞时,孔洞在固定位置生长.孔洞Ⅱ在压杆位错被克服所形成的空隙缺陷位置处形核,在铝侧形核后的孔洞没有发生移动.与孔洞Ⅰ相比,孔洞Ⅱ在应变加载过程中孔洞形核时的应力大、孔洞生长速度较快且尺寸稍大,在应变卸载阶段孔洞闭合速度也较快.两种孔洞在形核、生长和闭合过程中有两方面的共同特点:1)两种孔洞都是在铝侧无序结构内部的空隙缺陷处形核. 2)两种孔洞在其生长、闭合过程中外形变化相同.在孔洞生长阶段,两种孔洞在外形上都是先沿应变加载方向拉伸长大,然后沿与应变加载相垂直的方向长大,最后趋向球形发展.在孔洞闭合阶段,两种孔洞在外形上首先沿应变加载方向压缩成椭球状,然后沿与应变加载相垂直的方向从孔洞两端向孔洞中心闭合消失.在随后的循环加载过程中,孔洞消失位置处没有再次出现新孔洞,而是在铝侧其它位置无序结构内部的空隙缺陷处形核.     

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     

晶体相场法研究金属微互连结构形变过程对界面Kirkendall空洞生长的抑制机理

应用晶体相场方法模拟研究金属微互连结构形变过程对界面Kirkendall空洞生长的抑制作用。主要研究在金属微互连结构对称界面不同取向差的情况下，双向恒定速率应变对Kirkendall空洞微观组织及生长动力学的影响。研究结果表明：金属微互连结构界面在双向恒定速率应变作用下有非晶化趋势，界面原子错配度和缺陷密度增大，进而抑制Kirkendall空洞的生长；双向恒定速率应变不改变Kirkendall空洞在对称界面取向差情况下的形核方式，Kirkendall空洞的形核方式为体系形核点饱和后的晶界形核；Kirkendall空洞在金属微互连结构小角度对称和大角度对称界面皆为均匀分布；随着演化时间的延长Kirkendall空洞平均尺寸和面积均逐渐增大；随着小角度对称界面取向差的增大Kirkendall空洞平均尺寸、面积和生长指数均逐渐降低；随着大角度对称界面取向差的增加，Kirkendall空洞平均尺寸和面积逐渐减小，而生长指数逐渐增大。双向恒定速率应变可有效减小Kirkendall空洞生长尺寸和面积，抑制Kirkendall空洞的生长，进而提升金属微互连结构的可靠性。     

界面旋转角对双晶镁力学性质影响的分子动力学模拟

采用分子动力学模拟方法,研究了在拉伸载荷下晶界对双晶镁变形机制的影响,对不同旋转角度的模型以及对称与非对称结构的模型进行了研究.模拟结果表明:应变加载方向与晶向所成角度对双晶镁塑形变形阶段的流动应力能够产生明显的影响;对称结构的双晶镁模型的塑性性质明显优于非对称结构模型.研究结果还发现,由于晶界区域不同的位错成核及发射等运动,大角度双晶模型的塑性响应明显优于对应小角度模型的塑性响应.     

单晶铜在动态加载下空洞增长的分子动力学研究

冲击载荷下延性材料的损伤是材料中微空洞的产生和长大演化的结果.利用分子动力学模拟 方法对延性金属单晶铜中单个空洞在动态加载下的演化发展进行了研究，得到了空洞增长过 程中的应力分布及空洞增长演化随冲击强度变化的规律.模拟结果表明，动态加载下的前期 压缩过程对后期拉伸应力场作用下的空洞增长演化特征有不可忽视的影响，微空洞增长的阈 值则与单晶实验中层裂强度随拉伸应力作用时间减少而增加的趋势相一致. 关键词： 层裂 分子动力学 动态加载 空洞     

α-Fe中刃型位错与空洞相互作用的分子动力学模拟

本文通过分子动力学方法（MD）,采用嵌入原子势法（EAM）,沿[111]方向插入一层（0-11）半原子面形成位错,然后在模型中插入空洞,模拟了BCC 铁中刃型位错与空洞相互作用,研究了空洞对位错运动的影响机理。模拟结果表明,当温度设定为10K时,位错运动速度快,但空洞直径的大小对位错运动速度的影响不太明显,当高温设定为100K时,由于位错线密度增大并随着空洞直径的增加位错运动速度减小,临界剪切应力也随着减小。最后将模拟计算结果与Osetsky的研究数据及连续体理论模型进行了对比分析。     

α-Fe中刃型位错与空洞相互作用的分子动力学模拟

本文通过分子动力学方法（MD）,采用嵌入原子势法（EAM）,沿[111]方向插入一层（0-11）半原子面形成位错,然后在模型中插入空洞,模拟了BCC 铁中刃型位错与空洞相互作用,研究了空洞对位错运动的影响机理。模拟结果表明,当温度设定为10K时,位错运动速度快,但空洞直径的大小对位错运动速度的影响不太明显,当高温设定为100K时,由于位错线密度增大并随着空洞直径的增加位错运动速度减小,临界剪切应力也随着减小。最后将模拟计算结果与Osetsky的研究数据及连续体理论模型进行了对比分析。     

Atomic collision cascades on void evolution in vanadium

Molecular dynamics simulations were performed to study void evolution subject to unidirectional self-bombardment and radiation-induced variation of mechanical properties in single crystalline vanadium. 3D simulation cells of perfect body-centered cubic (BCC) vanadium, as well as those with one, two, four, and six voids, were investigated. For the no void case, the maximum number of defects, maximum volumetric swelling, and the number of defects left in bulk after a sufficiently long recovery period increased with higher primary recoil energy. For the cases containing voids, a primary recoil energy was carefully assigned to an atom so as to initiate a dense collision spike in the voids center, where some self-interstitial atoms gained kinetic energy by secondary replacement collision sequence traveling along the ? 111? direction. It is found that the larger or the greater the number of voids contained initially in the box, the larger the normalized void volume, and the smaller the volumetric swelling after sufficient recovery of systems. In the single void case, the void became elongated along the bombarding direction; in the multiple void cases, the voids coalesced only when the intervoid ligament distance was short. After sufficient relaxation of the irradiated specimen, a hydrostatic tension was exerted on the box, where the voids were treated as dislocation sources. It is shown that with higher primary recoil energy, the yield stress dropped in cases with smaller or fewer voids but rose in those with larger or greater number of voids. This radiation-induced softening to hardening transition with increasing dislocation density can be attributed to the combined effects of the defect-induced dislocation nucleation and the resistance of defects to dislocation motion. Moreover, as the primary recoil energy increased, the ductility of vanadium in the no void case decreased, but was only slightly changed in the cases containing void.     

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。     

粘塑性介质中球形孔洞的动态增长

 提出了一个新的粘塑性介质中球形孔洞在高加载率作用下的演化方程。方程中考虑了应变率、局部惯性和介质的硬化效应，并对这些影响进行了数值分析和讨论。数值分析结果表明：孔洞的增长对外加载率和应变率十分敏感，在高加载率条件下局部惯性效应对孔洞增长有着重要影响，随着加载率的增加，这种影响增大。另外，得到了使孔洞增长的临界应力值的表达式。     

Void effect on mechanical properties of copper nanosheets under biaxial tension by molecular dynamics method

The relationship between void size/location and mechanical behavior under biaxial loading of copper nanosheets containing voids are investigated by molecular dynamics method. The void location and the void radius on the model are discussed in the paper. The main reason of break is discovered by the congruent relationship between the shear stress and its dislocations. Dislocations are nucleated at the corner of system and approached to the center of void with increased deformation. Here, a higher stress is required to fail the voided sheets when smaller voids are utilized. The void radius influences the time of destruction. The larger the void radius is, the lower the shear stress and the earlier the model breaks. The void location impacts the dislocation distribution.     

冲击加载下铝中孔洞长大的微观机理分析

 利用扫描电镜和透射电镜观测了冲击加载后高纯铝损伤状态孔洞的分布,发现在冲击波加载后,高纯铝中出现了大量的孔洞,孔洞大小多集中在百纳米尺度,分布不均匀,且呈现出带状形貌,局部区域的孔洞在冲击波作用下优先发展,孔洞长大,形成微米级的大孔洞。进一步的观测发现,在孔洞周围出现了大量的位错发射,发射方向位于{111}晶面上,是面心立方金属的密排面。运用分子动力学模拟进行了对比研究,验证了位错发射方向与观测结果是一致的。     

Diffusion anisotropy and void development under cascade irradiation

Cascade irradiation of metals gives rise to swelling as a result of the creation of voids and the evolution of the void ensemble. Under suitable circumstances, the originally disordered void distribution transforms into to a void lattice. As demonstrated previously, the understanding of the evolution and the unique features of the void ensemble requires a difference in the anisotropy of the diffusion (DAD) of vacancies and self-interstitial atoms (SIAs), which is achieved by one-dimensional diffusion of the SIAs. On the other hand, void swelling has been successfully modeled in terms of three-dimensional diffusion of both vacancies and SIAs. In the present paper it is shown that these seemingly contradicting interpretations and all related observations can be quantitatively reconciled by a small DAD created by only ～1% of SIAs diffusing one-dimensionally. It is also demonstrated that at the initial stage of void-lattice formation, ordering occurs mainly on close-packed crystal planes, which is in contrast to the naïve expectation that one-dimensional diffusion of SIAs should result in a void ordering along close-packed directions. Finally it is found that, in the case of a small DAD, voids annihilate via stochastic shrinkage much faster than by coalescence. This falsifies the argument in the literature that one-dimensional diffusion of SIAs would necessarily lead to the coalescence of voids and destabilization of the void lattice.     

Influence of Defects and Crystallographic Orientation on Mechanical Behavior of Nanocrystalline Aluminium

Simulation of molecular dynamics using Embedded Atom Method (EAM) potentials is performed to investigate the mechanical properties of single crystal Al along various crystallographic orientations under tensile loading. The specimens are provided with one or two embedded circular voids to analyze the damage evolution by void growth and coalescence. The simulation result shows that the Young's modulus, yielding stress and ultimate stress decrease with the emergence of the voids. Besides, the simulations show that the single-crystal Al in different crystallographic orientations behaves differently in elongation deformations. The single-crystal Al with <100> crystallographic orientations has greater ductility than other orientated specimens. The incipient plastic deformation and the stress-strain curves are presented and discussed for further understanding of the mechanical properties of single-crystal Al.     

Investigation on dislocation-based mechanisms of void growth and coalescence in single crystal and nanotwinned nickels by molecular dynamics simulation

Abstract

Molecular dynamics simulations were conducted to elucidate dislocation mechanisms of the void growth and coalescence in single crystal and nanotwinned nickels subjected to uniaxial tension. The simulation results reveal that twin boundary is capable of decreasing the critical stress, suppressing the emission of dislocations and reducing the overall stiffness of the crystal. A size-scale dependence of critical stress is definitely illustrated through stress–strain response, where the larger void size leads to the lower critical stress and strain. It is the successive emissions of leading partials and the subsequent trailing partials that cause the atoms on the void surfaces to escape from the void surfaces continually, and consequently the voids grow to be larger and larger with increasing strain. The voids in the nanotwinned nickel coalesce earlier than those in the single crystal nickel even though the initiation of dislocations in the former is later than that in the latter. Void fraction remains a constant during elastic deformation, while it presents a linear increase with increasing strain during plastic deformation. Evolution of void fraction during void growth and coalescence is independent on void size.