Molecular dynamics study of plastic deformation mechanism in Cu/Ag multilayers

The plastic deformation mechanism of Cu/Ag multilayers is investigated by molecular dynamics(MD) simulation in a nanoindentation process. The result shows that due to the interface barrier, the dislocations pile-up at the interface and then the plastic deformation of the Ag matrix occurs due to the nucleation and emission of dislocations from the interface and the dislocation propagation through the interface. In addition, it is found that the incipient plastic deformation of Cu/Ag multilayers is postponed, compared with that of bulk single-crystal Cu. The plastic deformation of Cu/Ag multilayers is affected by the lattice mismatch more than by the difference in stacking fault energy(SFE) between Cu and Ag. The dislocation pile-up at the interface is determined by the obstruction of the mismatch dislocation network and the attraction of the image force. Furthermore, this work provides a basis for further understanding and tailoring metal multilayers with good mechanical properties, which may facilitate the design and development of multilayer materials with low cost production strategies.     

Atomistic scale fracture behaviours in hierarchically nanotwinned metals

In the present study, a series of large-scale molecular dynamics simulations have been performed to investigate the atomistic scale fracture behaviours along the boundaries of primary twins in Cu with hierarchically nanotwinned structures (HTS), and compare their fracture behaviours with those in monolithic twins. The results indicate that crack propagation along [1?1?2] on the twin plane in monolithic nanotwins is brittle cleavage and fracture, resulting in low crack resistance and fracture toughness. However, the crack resistance along the boundaries of primary twins in HTS is much higher, and a smaller spacing of secondary twins (λ ₂) leads to even higher fracture toughness. With large λ ₂, the crack growth is achieved by void nucleation, growth and coalescence. However, considerable plastic deformation and enhanced fracture toughness in HTS could be achieved by the crack blunting and by the extensive dislocation accommodation ahead of the crack tip when λ ₂ is small.     

Influence of free volume and medium-range order on the deformation response of rapidly solidified and bulk Zr-based (Zr52Ti6Al10Cu18Ni14) metallic glass

Free volume and medium-range order (MRO) present in rapidly solidified ribbons (RSRs) and bulk metallic glasses (BMGs) of Zr₅₂Ti₆Al₁₀Cu₁₈Ni₁₄ have been probed by high resolution electron microscopy, fluctuation microscopy, positron annihilation and differential scanning calorimetry. In the as-solidified condition, RSRs showed higher free volume and lower MRO in comparison to BMGs. Within BMGs, the central regions showed higher MRO and lower free volume than the peripheral regions. Uniform deformation of BMGs and RSRs modified their structures, where in, free volume increased in the former and reduced in the latter. These changes in structures led to work hardening in RSRs and work softening in BMGs. Such behaviour could be explained by invoking a concept of critical free volume in the glass phase. For samples (in as-solidified condition) having free volume higher than the critical value, free volume decreased with deformation and showed work-hardening behaviour. In contrast, the work softening behaviour was noticed in samples having free volume lower than the critical free volume.     

钴和铁熔体短程序的分子动力学模拟

通过分子动力学模拟研究了金属钴和铁熔体从普通液态到过冷液态普通微观结构的性质.所计算两体分布函数与可获得的实验结果基本一致,从普通液态到过冷液态的局域结构中的原子配位数为11和12的分布几率随着温度的降低而变小,而原子的配位数大于12的分布几率反而增加,角分布函数位于55.有一个明显的峰,位于110°有一个宽展的峰,位于150°有一个肩膀,表明金属钴和铁熔体的微观局域结构要比规则的二十面体团簇的结构复杂得多.我们的模拟结果表明金属熔体中的二十面体短程序随着温度的降低而增加,并在过冷液态中而占优势.     

Linking high- and low-temperature plasticity in bulk metallic glasses: thermal activation,extreme value statistics and kinetic freezing

Abstract

At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterized by a sharp transition from elasticity to plasticity, a reproducible yield stress and an approximately linear decrease of this stress with increasing temperature. In the present work, it is shown that when the well-known properties of the undercooled liquid regime, in terms of the underlying potential energy landscape, are assumed to be also valid at low temperature, a thermal activation model is able to reproduce the observed onset of macroscopic yield. At these temperatures, the thermal accessibility of the complex potential energy landscape is drastically reduced, and the statistics of extreme value and the phenomenon of kinetic freezing become important, affecting the spatial heterogeneity of the irreversible structural transitions mediating the elastic-to-plastic transition. As the temperature increases and approaches the glass transition temperature, the theory is able to smoothly transit to the high-temperature deformation regime where plasticity is known to be well described by thermally activated viscoplastic models.     

Spatial correlation of irreversible displacement in oscillatory-sheared metallic glasses

We report computer simulations on the oscillatory of CuZr metallic glasses at zero temperature with different shear amplitudes. In small system a homogenous shear deformation is found, while in large system an inhomogeneous shear deformation is found with a shear band formed. Concomitantly, spatial correlation of irreversible displacement exhibits an isotropic and exponential decay in the case of homogeneous deformation, whereas a mixed power-law and exponential decay in the case of anisotropic and inhomogeneous deformation. By projecting the azimuthal-dependent correlation function onto the spherical harmonics, we found a strong polar symmetry that accounts for the emerged shear band, and a weaker quadrupolar symmetry that accounts for the elastic filed generated by Eshelby inclusions. By this, we conclude that the anisotropy and decaying formula of the plastic correlation are dominated by the homogeneity or inhomogeneity for the deformation in the metallic glasses.     

Effect of spatial heterogeneity on level of rejuvenation in Ni80P20 metallic glass

Understanding the relation between spatial heterogeneity and structural rejuvenation is one of the hottest topics in the field of metallic glasses (MGs). In this work, molecular dynamics (MD) simulation is implemented to discover the effects of initial spatial heterogeneity on the level of rejuvenation in the Ni$_{80}$P$_{20 }$MGs. For this purpose, the samples are prepared with cooling rates of $10^{10}$ K/s-$10^{12}$ K/s to make glassy alloys with different atomic configurations. Firstly, it is found that the increase in the cooling rate leads the Gaussian-type shear modulus distribution to widen, indicating the aggregations in both elastically soft and hard regions. After the primary evaluations, the elastostatic loading is also used to transform structural rejuvenation into the atomic configurations. The results indicate that the sample with intermediate structural heterogeneity prepared with 10$^{11}$ K/s exhibits the maximum structural rejuvenation which is due to the fact that the atomic configuration in an intermediate structure contains more potential sites for generating the maximum atomic rearrangement and loosely packed regions under an external excitation. The features of atomic rearrangement and structural changes under the rejuvenation process are discussed in detail.     

Channel formation and multiplication in irradiated FCC metals: a 3D dislocation dynamics investigation

Our goal in this work is to investigate post-irradiation tensile deformation of FCC grains using 3D dislocation dynamics (DD) simulations. We focus on irradiation dose conditions where plastic strain is expected to localize into defect-depleted channels. Two DD simulation types are used for treating distinct space and time scale effects. Type-I simulations describe the formation of single dislocation channels at a high resolution (nm). Here, the irradiation-induced defects are described explicitly, in the form of prismatic dislocation loops. Type-II simulations are used to describe the channel multiplication process itself, i.e. at the grain scale (μm). This time, the irradiation-induced defects are treated in a simplified way, taking advantage of Type-I simulation results. Simulated channel spacing is found to depend on three main input parameters: the dose-dependent stress level, grain size and critical cross-slip stress. The results are rationalized in terms of a micro-model based on simple, finite-sized dislocation arrangements. The model is further validated by comparison with available experimental evidence.     

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.     

Ca70Mg30金属玻璃形成过程热力学、 动力学和结构特性转变机理的模拟研究

采用分子动力学方法对Ca₇₀Mg₃₀合金快速凝固玻璃形成过程进行了计算机模拟, 深入分析了液-固玻璃转变过程热力学、 动力学和结构特性的转变机理, 对不同方法所确立的玻璃转变温度之间的关系进行了探讨. 结果表明: 本模拟计算所获得的Ca₇₀Mg₃₀金属玻璃的结构因子和玻璃转变温度均与实验结果符合, 而且二十面体局域结构对Ca₇₀Mg₃₀金属玻璃的形成起决定性作用. 由于周围原子形成的瞬时"笼子效应", 过冷液体动力学特性逐渐偏离Arrhenius规律而满足模态耦合理论的幂指数规律. 动力学玻璃转变温度接近于微观结构玻璃转变温度, 但高于热力学玻璃转变温度; 而且它们与理想动力学玻璃转变温度之间满足Odagaki关系.     

Molecular dynamics investigation of plastic deformation mechanism in bulk nanotwinned copper with embedded cracks

The plastic deformation of bulk nanotwinned copper with embedded cracks under tension has been explored by using molecular dynamics simulations. Simulation results show that the cracks mainly act as dislocation sources during the plastic deformation and occasionally as sinks at later stage. The dislocation pile-up, accumulation and transformation at twin boundaries (TBs) control the plastic hardening and softening deformations. The TB dislocation pile-up zone is estimated to be 5.6–8 nm, which agrees well with previous experimental and simulation results. Furthermore, it is found that the flow stress vs. dislocation density at the hardening stage follows the Taylor-type relationship.     

表面能梯度驱动下纳米水滴在不同微结构表面上的运动

近年来, 微观尺度下水滴在能量梯度表面上的运动情况受到了广泛关注, 然而通过实验进行研究尚存在困难. 本文利用分子动力学方法研究了不同微结构表面上纳米水滴在表面能梯度驱动下的运动情况. 结果表明: 槽状和柱状微结构可以明显提升纳米水滴在微结构表面上的运动效率, 钉状微结构会降低纳米水滴的运动效率, 尽管它具有稳定的疏水性; 结合槽状和钉状结构的混合状微结构兼具二者的优点, 不但可以有效地提高纳米水滴在粗糙表面上的运动效率, 而且具有比较高的疏水稳定性. 此外, 表面能的微小改变会明显影响水滴的运动效率.     

多晶银纳米线拉伸变形的分子动力学模拟研究

纳米尺度金属Ag以其独特的导电和导热性,广泛应用于微电子、光电子学、催化等领域,特别是在纳米微电极和纳米器件方面的应用.本文采用分子动力学方法模拟了不同晶粒尺寸下多晶银纳米线的拉伸变形行为,详细分析了晶粒尺寸对多晶银纳米线弹性模量、屈服强度、塑性变形机理的影响.发现当晶粒尺寸小于13.49 nm时,多晶Ag纳米线呈现软化现象,出现反Hall-Petch关系,此时的塑性变形机理主要以晶界滑移、晶粒转动为主,变形后期形成五重孪晶;当晶粒尺寸大于13.49 nm时,塑性变形以位错滑移为主,变形后期产生大量的孪晶组织.     

金属液体结构与性能研究的新进展

金属液体的结构演化与其性能的关联一直都是凝聚态物理和材料科学领域的研究热点。文章介绍了金属液体结构的研究方法,以及液—液相变、物性参数和易碎性指数与其结构之间的内在关联性等基础科学问题的最新研究进展。随着金属液体结构和性能研究的不断深入,特别是大量先进实验方法的引入,加深了人们对金属液体的认识,同时促进了新材料的开发和性能改善等。     

Cooling rate dependence and local structure in aluminum monatomic metallic glass

Abstract

The local atomic structure in aluminium monatomic metallic glass is studied using molecular dynamics simulations combined with the embedded atom method (EAM). We have used a variety of analytical methods to characterise the atomic configurations of our system: the Pair Distribution Function (PDF), the Common Neighbour Analysis (CNA) and the Voronoi Tessellation Analysis. CNA was used to investigate the order change from liquid to amorphous phases, recognising that the amount of icosahedral clusters increases with the decrease of temperature. The Voronoi analysis revealed that the icosahedral-like polyhedral are the predominant ones. It has been observed that the PDF function shows a splitting in the second peak, which cannot be attributed to the only ideal icosahedral polyhedron 〈0, 0, 12, 0〉, but also to the formation of other Voronoi polyhedra 〈0, 1, 10, 2〉 . Further, the PDFs were then integrated giving the cumulative coordination number in order to compute the fractal dimension (d_f).     

纳米多晶铜中冲击波阵面的分子动力学研究

冲击波阵面反映材料在冲击压缩下的弹塑性变形行为以及屈服强度、应变率条件等宏观量, 还与冲击压缩后的强度变化联系. 本文使用分子动力学方法, 模拟研究了冲击压缩下纳米多晶铜中的动态塑性变形过程, 考察了冲击波阵面和弹塑性机理对晶界存在的依赖, 并与纳米多晶铝的冲击压缩进行了比较. 研究发现: 相比晶界对纳米多晶铝的贡献而言, 纳米多晶铜中晶界对冲击波阵面宽度的影响较小; 并且其塑性变形机理主要以不全位错的发射和传播为主, 很少观察到全位错和形变孪晶的出现. 模拟还发现纳米多晶铜的冲击波阵面宽度随着冲击应力的增加而减小, 并得到了冲击波阵面宽度与冲击应力之间的定量反比关系, 该定量关系与他人纳米多晶铜模拟结果相近, 而与粗晶铜的冲击压缩实验结果相差较大.     

Effects of void shape and orientation on the elastoplastic properties of spheroidally voided single-crystal and nanotwinned copper

ABSTRACT

Void nucleation, growth and coalescence have been identified as the leading cause of ductile damage in metallic materials. To understand the underlying deformation and damage mechanisms, extensive theoretical, experimental and simulation efforts have been attempted on spherically voided metals. In this work, molecular dynamics simulations are performed to analyze the uniaxial straining deformation behaviours of both single-crystal and nanotwinned copper materials embedded with a preexisting spheroidal void. The coupling effects among twin boundary, spheroidal void aspect ratio and orientation on unidirectional elastoplastic behaviours are systematically examined. The dislocation-induced plastic deformation mechanism is also examined and compared with the one due to a perfectly spherical cavity. Simulation results show that elastic modulus increases with both spheroidal void aspect ratio and orientation. So do the yield stress, the first peak stress and the plasticity index. Another peak stress exists for most cases, except for a prolate void embedded in nanotwinned specimens. The slope between peak stresses decreases with both the spheroidal aspect ratio and orientation. The incorporation of a twin boundary results in lower elastic modulus, higher yield strength and smaller plasticity index. For an oblate void, the twin boundary gives rise to more severe strain softening behaviour. The dislocation extraction algorithm illustrates that the continuous nucleation, propagation and reaction of dislocations emanated from both the void front and twin boundary are responsible for the ductile damage of spheroidally voided crystals. The lower dislocation densities found in nanotwinned specimens indicate the desired suppression effects of twin boundary on dislocation activities.     

晶界对纳米多晶铝中冲击波阵面结构影响的分子动力学研究

用分子动力学方法研究了纳米多晶铝在冲击加载下的冲击波阵面结构及塑性变形机理.模拟研究结果表明:在弹性先驱波之后,是晶界间滑移和变形主导了前期的塑性变形机理;然后是不全位错在界面上成核和向晶粒内传播,然后在晶粒内形成堆垛层错、孪晶和全位错的过程主导了后期的塑性变形机理.冲击波阵面扫过之后留下的结构特征是堆垛层错和孪晶留在晶粒内,大部分全位错则湮灭于对面晶界.这个由两阶段塑性变形过程导致的时序性塑性波阵面结构是过去未见报道过的. 关键词： 晶界 塑性变形 冲击波阵面 分子动力学