Formation of nanocavities in the surface layer of an aluminum target irradiated by a femtosecond laser pulse

It has been revealed experimentally that nanocavities remain inside a surface layer of aluminum after action of a femtosecond laser pulse. This result is in agreement with numerical simulation. A detailed picture of melting, formation of expansion and compression waves, and bubble nucleation in the stretched melt has been reconstructed through atomistic simulation. It has been shown that the bubbles do not fully collapse but remain as frozen disk-shaped nanocavities upon recrystallization of the melt. The formation of a porous metal with small voids is very important for understanding the physics of laser exposure and may have significant applications.     

Graphene edge from armchair to zigzag: the origins of nanotube chirality?

The energy of an arbitrary graphene edge, from armchair (A) to zigzag (Z) orientation, is derived in analytical form. It contains a "chemical phase shift" determined by the chemical conditions at the edge. Direct atomistic computations support the universal nature of the relationship, definitive for graphene formation, and shapes of the voids or ribbons. It has further profound implications for nanotube chirality selection and possibly control by chemical means, at the nucleation stage.     

Internally consistent verification of mean-field models for aggregation using large-scale molecular dynamics

The underlying atomistic mechanisms that govern vacancy aggregation in crystalline silicon are probed using a parametrically consistent, two-scale approach. The essential ingredient in this framework is a direct, quantitative comparison between the predictions of atomistic and continuum simulations for the transient size distribution of vacancy clusters. The former is carried out with parallel molecular dynamics simulation of a silicon system containing 215?000 atoms and 1000 vacancies. The continuum model is based on a sequence of coupled Master equations and is parametrized based on the same empirical potential used to perform the atomistic aggregation simulation. An excellent representation of the cluster size distribution can be obtained with consistent parameters only if the relevant physical mechanisms are captured correctly. The inclusion of vacancy cluster diffusion and a model to capture the dynamic nature of cluster morphology at high temperature are necessary to reproduce the results of the large-scale atomistic simulation. Finally, the continuum model is used to investigate cluster evolution for longer times, which are relevant for process simulation of defect-optimized silicon substrates for microelectronic device fabrication.     

Multiscale modeling of nanoindentation in copper thin films via the concurrent coupling of the meshless Hermite-Cloud method with molecular dynamics

This paper investigates the 2D nanoindentation of a copper thin film using a concurrent multiscale method. The method uses molecular dynamics (MD) simulation in the atomistic region, the strong-form meshless Hermite-Cloud method in the continuum region and a handshaking algorithm to concurrently couple them. A fully atomistic simulation is also carried out to validate the multiscale method. The results, namely the load versus indentation depth graph obtained from the multiscale method shows only slight quantitative variation from that of the full atomistic model. More importantly, the graphs from both simulations show a similar trend thus validating the 2D multiscale method. The displacement profile without discontinuities further supports the efficiency of the multiscale method in ensuring smooth exchange of information between the atomistic and continuum domains. The material properties extracted from the simulation include the force/unit length values obtained by dividing the maximum load on the indenter by its contact perimeter, instead of the hardness value obtained in 3D simulations. By restricting the atomic scale detail to the critical regions beneath the indenter, the multiscale method effectively saves computational resources to more than one order (close to 13 times less for this problem), thus making it feasible to simulate problems of larger dimensions that are not amenable to complete atomistic simulations.     

Statistical 3D ‘atomistic’ simulation of decanano MOSFETs

A 3D statistical ‘atomistic’ simulation technique has been developed to study the effect of the random dopant induced parameter fluctuations in aggressively scaled MOSFETs. Efficient implementation of the ‘atomistic’ simulation approach has been used to investigate the threshold voltage standard deviation and lowering in the case of uniformly doped MOSFETs, and in fluctuation-resistant architectures utilising epitaxial-layers and delta-doping. The effect of the random doping in the polysilicon gate on the threshold voltage fluctuations has also been thoroughly investigated. The influence of a single-charge trapping on the channel conductivity in decanano MOSFETs is studied in the ‘atomistic’ framework as well. Quantum effects are taken into consideration in our ‘atomistic’ simulations using the density gradient formalism.     

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.     

Quasicontinuum analysis of the effect of tool geometry on nanometric cutting of single crystal copper

A dynamic multiscale simulation based on quasicontinuum method (QC) has been conducted to study the effect of tool geometry in nanometric cutting process of single crystal copper. In the simulation, the many-body EAM potential is used for the interactions between copper atoms in of the workpiece. The simulation captures the atomistic behaviors of material removal mechanisms from the free surface and the mobility of dislocations and their interactions with the computational cost of local atomistic simulation method. Simulations are performed on single crystal copper to study the atomistic details of material removal, chip formation, sub-surface deformation, and machining mechanism. The simulation results demonstrate that tool edge radius has significant effect on chip formation and subsurface deformation, because the effective rake angle varies with the tool edge radius. In addition, different effective rake angles result in different stress states and smoother surface can be obtained under bigger clearance angle. The variations of tangential force, normal force as well as the ratio of normal force to tangential force are obtained to analyze the effects of tool edge radius, rake angle and clearance angle in quantitative way.     

La1-xCaxMnO3(x≤1/3)中Ca掺杂的团簇化及其稳定性

运用原子模拟技术考察了La_1-xCa_xMnO₃(x≤1/3)中Ca的分布,发现低温下掺杂的Ca离子倾向于团簇化分布,形成纳米尺度的团簇.对加压和温度下团簇的稳定性也进行了研究,发现这种团簇在3 GPa和120 K下是稳定的.这种化学相分离可能是造成La_1-xCa_xMnO₃中结构和电磁性质不均匀的原因之一. 关键词： 原子模拟技术 锰氧化物 团簇 相分离     

Scale-bridging phase-field simulations of microstructure responses on nucleation in metals and colloids

In the present studies we investigate the connection between atomistic simulation methods, i.e. molecular dynamics (MD) and phase-field crystal (PFC), to the mesoscopic phase-field methods (PFM). While the first describes the evolution of a system on the basis of motion equations of particles the second uses a Cahn–Hilliard type equation to described an atomic density field and the third grounds on the evolution of continuous local order parameter field. The first aim is to point out the ability of the mesoscopic phase-field method to make predictions of growth velocity at the nanoscopic length scale. Therefore the isothermal growth of a spherical crystalline cluster embedded in a melt is considered. We also show simulation techniques that enable to computationally bridge from the atomistic up to the mesoscopic scale. We use a PFM to simulate symmetric thermal dendrites started at an early stage of solidification related to nucleation. These techniques allow to simulate three dimensional dendrites from the state of nuclei (≈50?Å) converted from MD up to a size of some μm where ternary side-arms start to grow.     

Void growth in single crystal Copper-an atomistic modeling and statistical analysis study

One of the failure mechanisms in ductile materials is growth and coalescence of pre-existing voids. In view of this, we attempt to obtain atomistic insights into the prevailing mechanisms of void growth in a representative ductile material, namely Copper, using molecular dynamics simulations. In addition to shedding light on the observed length scale effects and dislocation mechanisms, we also elucidate how atomistic simulations can inform continuum-based models of failure and provide fodder for bridging different length scales. By performing a series of over 150 molecular dynamics simulations, we also try to decode the interplay between mechanical properties and void growth, and investigate the role of heterogeneity in void distribution (in terms of void size and placement) in affecting the strength of the material. Coupled with a comprehensive global sensitivity analysis technique, we explore configuration–property relationships in a subset of vast parameter space and highlight the importance of random nature of void distribution (along with some critical statistical parameters) in any successful theory of fracture.     

Front-end process modeling in silicon

Front-end processing mostly deals with technologies associated to junction formation in semiconductor devices. Ion implantation and thermal anneal models are key to predict active dopant placement and activation. We review the main models involved in process simulation, including ion implantation, evolution of point and extended defects, amorphization and regrowth mechanisms, and dopant-defect interactions. Hierarchical simulation schemes, going from fundamental calculations to simplified models, are emphasized in this Colloquium. Although continuum modeling is the mainstream in the semiconductor industry, atomistic techniques are starting to play an important role in process simulation for devices with nanometer size features. We illustrate in some examples the use of atomistic modeling techniques to gain insight and provide clues for process optimization.     

Molecular dynamics simulation of defects production in the vicinity of voids

We report on the results of computer simulation of point defect production near voids in crystalline Cu at primary knock-on atom (PKA) kinetic energies ranging from 5 to 1000?eV. The PKA energy dependence of numbers of created defects are revealed. The threshold energy for a stable vacancy formation is found to be much smaller than that for an interstitial atom, which results in a biased formation of vacancies in the void proximity in the whole investigated range of PKA energies. Dissolution of small voids by subthreshold irradiation is simulated. The impact of considered radiation effects on kinetics of radiation damage is discussed.     

Plastic deformation under high-rate loading: The multiscale approach

A two-level approach has been proposed for describing the plastic deformation under high-rate loading of metals. The characteristics of the motion of dislocations under shear stresses have been investigated at the atomistic level by using the molecular dynamics simulation. The macroscopic motion of a material has been described at the continuum level with the use of the model of continuum mechanics with dislocations, which uses information obtained at the atomistic level on the dislocation dynamics. The proposed approach has been used to study the evolution of the dislocation subsystem under shock-wave loading of an aluminum target. The behavior of the dynamic yield stress with an increase in the temperature has been analyzed. The results of the calculations are in good agreement with experimental data.     

Experimental study of the voids in the electroless copper deposits and the direct measurement of the void fraction based on the scanning electron microscopy images

Electroless copper deposits were plated on epoxy substrates in various plating solutions at either a high operating temperature (60 °C) or a low one (45 °C). Cross section samples were made using epoxy resin cured in room temperature, and then ground, polished and over-etched. The scanning electron microscopy (SEM) images of the over-etched cross section samples show voids in low temperature deposits and solid structure in high temperature ones. The surface morphology images also indicated such structures in low temperature samples. The SEM image of the cross section of a stand-alone deposit prepared on stainless steel substrate shows similar voids observed on etched cross section samples on epoxy board substrates. An image processing program was written using MATLAB to identify the voids in the over-etched cross sections of the deposits from low temperature solutions and thus the void fraction can be directly measured and compared with the previously published simulation results.     

Bridging Atomistic/Continuum Scales in Solids with Moving Dislocations

We propose a multiscale method for simulating solids with moving dislocations. Away from atomistic subdomains where the atomistic dynamics are fully resolved, a dislocation is represented by a localized jump profile, superposed on a defect-free field. We assign a thin relay zone around an atomistic subdomain to detect the dislocation profile and its propagation speed at a selected relay time. The detection technique utilizes a lattice time history integral treatment. After the relay, an atomistic computation is performed only for the defect-free field. The method allows one to effectively absorb the fine scale fluctuations and the dynamic dislocations at the interface between the atomistic and continuum domains. In the surrounding region, a coarse grid computation is adequate.     

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     

多孔脆性介质冲击波压缩破坏的细观机理和图像

本文采用一种具有良好定量性质的离散元模型研究了带孔洞的各向同性脆性介质在细观尺度上的压缩破坏特征. 通过对孤立孔洞、三种简单的孔洞排布方式和大量孔洞随机排布等几种情况的模拟, 认识到了剪切破坏和局域拉伸破坏是冲击波压缩下多孔介质的基本破坏模式; 孔洞之间的损伤贯通会促进孔洞在较低应力下发生塌缩, 但损伤区的应力松弛过程却会对一定范围内的介质起到损伤屏蔽作用; 不同区域中损伤促进和损伤屏蔽的综合效果是在多孔脆性介质中形成一种高损伤区与低损伤区间错排布的奇特损伤分布. 本文的研究结果为深入理解脆性材料冲击波压缩破坏的演化过程和机理提供了细观尺度上的初步物理图像.     

Structure and spectroscopy of surface defects from scanning force microscopy: theoretical predictions

A possibility to study surface defects by combining noncontact scanning force microscopy (SFM) imaging with atomically resolved optical spectroscopy is demonstrated by modeling an impurity Cr3+ ion at the MgO(001) surface with a SFM tip. Using a combination of the atomistic simulation and the ab initio electronic structure calculations, we predict a topographic noncontact SFM image of the defect and show that its optical transitions can be either enhanced or suppressed depending on the tip atomistic structure and its position relative to the defect. These effects should allow identification of certain impurity species through competition between radiative and nonradiative transitions.     

Atomistic simulation of slow grain boundary motion

Existing atomistic simulation techniques to study grain boundary motion are usually limited to either high velocities or temperatures and are difficult to compare to realistic experimental conditions. Here we introduce an adapted simulation method that can access boundary velocities in the experimental range and extract mobilities in the zero driving force limit at temperatures as low as ～0.2T(m) (T(m) is the melting point). The method reveals three mechanistic regimes of boundary mobility at zero net velocity depending on the system temperature.