Large-scale molecular dynamics simulations of fracture and deformation

Summary We have discussed the prospects of applying massively parallel molecular dynamics simulation to investigate brittle versus ductile fracture behaviors and dislocation intersection. This idea is illustrated by simulating dislocation emission from a three-dimensional crack. Unprecedentedly, the dislocation loops emitted from the crack fronts have been observed. It is found that dislocation-emission modes, jogging or blunting, are very sensitive to boundary conditions and interatomic potentials. These 3D phenomena can be effectively visualized and analyzed by a new technique, namely, plotting only those atoms within the certain ranges of local potential energies.     

A bond-order potential for atomistic simulations in iron

A new semi-empirical potential for Fe based on the quantum chemistry concept of bond order has been developed. The potential consists of two parts: the repulsive short-range exponential potential, and the attractive potential, also of the exponential form, with a bond-order prefactor. The latter depends on angles between the Fe-Fe bonds, and uses the environmental parameter similar to that of the Tersoff bond-order potential for tetrahedrally bonded semiconductors. The bond order function (depending on the above environmental parameter), however, is of a more general form than that of the Tersoff potential. The new potential was calibrated using the traditional fitting to the Universal Scaling and the equilibrium volume and cohesive energy of BCC Fe. The introduced 'punishment functions' also directed the multi-variate minimization process towards minimizing the deviations between the calculated and experimental values of the elastic moduli C′ and C₄₄, the energies of FCC and HCP Fe modifications, and the (111) free surface energy. With the total of 15 fitted parameters, the potential reproduces with only minor deviations the elastic moduli, the volume–pressure equation of states in BCC phase, the energies in FCC and HCP modifications, the BCC-HCP phase transformation under pressure, and the energy of the (111) free surface. Other tests of the new potential are being currently performed. The potential will be used in atomistic simulations of lattice stability, and deformation and chemisorption processes in Fe. This revised version was published online in July 2006 with corrections to the Cover Date.     

Influence of clay mineral structure and surfactant nature on the adsorption capacity of surfactants by clays

Adsorption of three surfactants of different nature, Triton X-100 (TX100) (non-ionic), sodium dodecylsulphate (SDS) (anionic) and octadecyltrimethylammonium bromide (ODTMA) (cationic) by four layered (montmorillonite, illite, muscovite and kaolinite) and two non-layered (sepiolite and palygorskite) clay minerals was studied. The objective was to improve the understanding of surfactant behaviour in soils for the possible use of these compounds in remediation technologies of contaminated soils by toxic organic compounds. Adsorption isotherms were obtained using surfactant concentrations higher and lower than the critical micelle concentration (cmc). These isotherms showed different adsorption stages of the surfactants by the clay minerals, and were classified in different subgroups of the L-, S- or H-types. An increase in the adsorption of SDS and ODTMA by all clay minerals is observed up to the cmc of the surfactant in the equilibrium solution is reached. However, there was further TX100 adsorption when the equilibrium concentration was well above the cmc. Adsorption constants from Langmuir and Freundlich equations (TX100 and ODTMA) or Freundlich equation (SDS) were used to compare adsorption of different surfactants by clay minerals studied. These constants indicated the surfactant adsorption by clay minerals followed this order ODTMA>TX100>SDS. The adsorption of TX100 and ODTMA was higher by montmorillonite and illite, and the adsorption of SDS was found to be higher by kaolinite and sepiolite. Results obtained show the influence of clay mineral structure and surfactant nature on the adsorption capacity of surfactants by clays, and they indicate the interest to consider the soil mineralogical composition when one surfactant have to be selected in order to establish more efficient strategies for the remediation of soils and water contaminated by toxic organic pollutants.     

Atomistic simulations of dislocations and defects

This paper reviews selected recent research on the atomistic simulation of dislocation and defect properties of materials relevant to the multiscale modeling of plasticity and strength, with special emphasis on bcc metals and including work at extreme conditions. Current topics discussed include elasticity and ideal strength, dislocation structure and mobility, grain boundaries, point defects, and rapid resolidification, as well as noteworthy examples of research that directly impacts the issue of linking of length and/or time scales, as required in multiscale materials modeling. The work reviewed has been inspired by the recent international Workshop on Multiscale Modeling of Materials Strength and Failure held in October 2001 at Bodega Bay, California. This revised version was published online in June 2006 with corrections to the Cover Date.     

Insights on slip transmission at grain boundaries from atomistic simulations

To fully understand the plastic deformation of metallic polycrystalline materials, the physical mechanisms by which a dislocation interacts with a grain boundary must be identified. Recent atomistic simulations have focused on the discrete atomic scale motions that lead to either dislocation obstruction, dislocation absorption into the grain boundary with subsequent emission at a different site along the grain boundary, or direct dislocation transmission through the grain boundary into the opposing lattice. These atomistic simulations, coupled with foundational experiments performed to study dislocation pile-ups and slip transfer through a grain boundary, have facilitated the development and refinement of a set of criteria for predicting if dislocation transmission will occur and which slip systems will be activated in the adjacent grain by the stress concentration resulting from the dislocation pile-up. This article provides a concise review of both experimental and atomistic simulation efforts focused on the details of slip transmission at grain boundaries in metallic materials and provides a discussion of outstanding challenges for atomistic simulations to advance this field.     

Atomistic and mesoscale interface simulation of graphite nanosheet/AgCl/polypyrrole composite

Interfaces of graphite nanosheet/AgCl/Polypyrrole (NanoG/AgCl/PPy) composite have been researched by atomistic and mesoscale simulations. The results showed that the three-component nanocomposites were formed on the basis of van der Waals interfacial interactions between two components (except between NanoG and AgCl). PPy played a key role of adhesive, which combine with NanoG and AgCl separately through strong advantaged interfaces. So the three-components could form nanocomposite as a whole in mesoscale. Quantitative analysis of density and potential distributions of NanoG/AgCl/PPy composites showed that they had proper potential interfaces and uniform distribution. The NanoG well dispersed in PPy matrix, and the matrix was decorated by core–shell nanoparticles with AgCl as the core and PPy as the conducting shell.     

Computer simulations for the design of microstructural developments in ceramics

This paper is to study the computer simulation of microstructural developments in ceramics mainly by Monte Carlo (MC) model and partly by molecular dynamics (MD). Plural mechanisms of mass transfer were introduced in the MC simulation of sintering and grain growth in ceramics at micron-size particle. The MC simulations were performed at the array of two-dimensional triangular lattices and were developed to sintering and grain growth in the complex systems involving a liquid phase and the second solid phase. The MD simulation was applied to the sintering of nano-size particles of ionic ceramics and showed the characteristic features in sintering process at atomic levels. The MC and MD simulations for sintering process are useful for microstructural design for ceramics.     

Theoretical study of charge-induced defects at metal/polymer interface

Conducting polymers have attracted much attention concerning the possibility of their use as active components of electronic and optoelectronic devices. We use a molecular dynamics method with semi-empirical quantum chemistry at CNDO (complete Neglect of differential overlap) level to study the chemical interactions between aluminium atoms and trans-polyacetylene during the interface formation. Our results suggest that aluminium dimer (Al₂) bound to a polymer chain is energetically more favourable than the adsorption of isolated aluminium atoms. In both cases, the compound formation is accompanied by charge transfer between metal and polymer. As a result charge rearrangement among the polyacetylene atoms is induced. We shall describe the charge-induced structural relaxation of the trans-polyacetylene backbone which is accompanied by a local change in the electronic structure of the polymer, commonly called defects.     

Dislocation self-interaction in TiAl: Evolution of super-dislocation dipoles revealed by atomistic simulations

As one of the fundamental outcomes of dislocation self-interaction,dislocation dipoles have an important influence on the plastic deformation of materials,especially on fatigue and creep.In this work,superdislocation dipoles in γ-TiAl and α_2-Ti_3 Al were systematically investigated by atomistic simulations,with a variety of dipole heights,orientations and annealing tempe ratures.The results indicate that non-screw super-dipoles transform into locally stable dipolar or reconstructed cores at low temperature,while into isolated or interconnected point defect clusters and stacking fault tetrahedra at high temperature via short-range diffu sion.Non-screw super-dipoles in γ-TiAl and α_2-Ti_3 Al exhibit similar features as fcc and hcp metals,respectively.Generally,over long-term annealing where diffusion is significant,60° superdipoles in γ-TiAl are stable,whereas the stability of super-dipoles in α_2-Ti_3 Al increases with dipole height and orientation angle.The influence on mechanical properties can be well evaluated by integrating these results into mesoscale or constitutive models.     

Multiple time scale method for atomistic simulations

A novel multiple time scale approach is proposed which combines dynamic and static atomistic methods in one numerical simulation. The method is especially effective for modeling processes that consist of two distinct phases: the slow phase when atomic equilibrium positions barely change and the fast phase associated with a rapid change of the system’s configuration. In this case, the slow phase can be effectively modeled using static energy minimization while molecular dynamics (MD) can be applied when specific dynamic effects have to be captured. Compared to direct MD simulations, the new method allows for computational cost savings, and eventually simulation timescale extension, since the major part of the simulation can be modeled as static, without the need to follow vibrations of individual atoms and comply with the critical time step requirement of molecular dynamics. As a result, this approach may allow for modeling loading velocities and strain rates that are more realistic than those currently attainable through direct MD simulations. The fundamental issues in developing this method include the correlation between the MD time scale and quasi-static step-like procedure as well as finding effective criteria for switching between the static and dynamic regimes. The method was inspired by and is applied to simulations of atomic-scale stick-slip friction. Possible applications of the new method to other nano-mechanical problems are also discussed.     

Computer simulation studies of Ar clusters

Results of the solid-liquid transition of Ar₁₃ cluster in a spherically symmetric external potential have been presented. The transition temperature is observed to show an elevation with pressure. The broadening of the heat capacity peaks indicate the transition becoming more diffused with pressure. The icosahedral structure of the cluster remains unaltered under pressure. Ar₅₅ cluster has also been studied by similar approach. A possible connection between glass transition phenomenon and melting of clusters under pressure has been examined. Communication no. 1413 from Solid State and Structural Chemistry Unit.     

Computer simulation of amorphization phenomena in metals under irradiation

In this paper, we use a simplified model to simulate the amorphization phenomenon in metals under irradiation. The model has few parameters but can reflect the essential characteristics of the processes. Our simulation results show that the relaxation of collision cascades forms small crystal grains and the amorphization phenomenon is a result of total overlap of different grains, which depends on the irradiation temperature.     

Computer simulations of martensitic transformations in NiAl alloys

Ni_{1 − x}Al_x alloys in the concentration range 34% < x < 40% exhibit a martensitic transformation from an austenitic phase with bcc structure to a close-packed structured martensitic phase. Above the transformation temperature electron microscopy shows the occurrence of tweed like structures which are accompanied by a considerable softening of the phonon energies at . We have done molecular dynamics simulations employing a semi-empirical model which allows us to study the transformation on an atomistic length scale. Our results show that local distortions of the crystal lattice, which come from the atomic disorder of the alloys, are responsible for the occurrence of tweed phenomena.     

High temperature stability of surfactant capped CoFe2O4 nanoparticles

We investigate the effect of adsorbed surfactant on the structural stability of CoFe₂O₄ nanoparticles during vacuum thermal annealing. In-situ high temperature X-ray diffraction studies show a reduction of oleic acid coated CoFe₂O₄ nanoparticles into α-Fe and CoO under annealing at 800 °C. On the contrary, the uncoated CoFe₂O₄ nanoparticles remains stable, with its cubic phase intact, even at 1000 °C. Thermo-gravimetric analysis coupled mass spectra reveals that the evolved carbon from the surfactant aids the removal of oxygen atom from CoFe₂O₄ lattice thereby reducing it to α-Fe and CoO phases. These results are important in tailoring stable CoFe₂O₄ nanostructures for various applications.     

Molecular dynamics simulations of carbon nanotube dispersions in water: Effects of nanotube length, diameter, chirality and surfactant structures

Molecular dynamics simulations are used to compute the potential of mean force (PMF) governing the interactions between carbon nanotubes (CNTs) in water/surfactant systems. The effects of CNT length, diameter, chirality (armchair and zigzag) and surfactant structures on CNT interaction and dispersion in water/surfactant systems are investigated for (5, 5), (5, 0), and (10, 10) single walled CNTs with two commonly used surfactants [viz., sodium dodecyl sulfate (SDS) and sodium dodecylbenzene sulfonate (SDBS)] at room conditions. An adaptive biasing force method was used to speed up the calculations. Simulations revealed that CNT length and diameter as well as optimum amount of surfactant addition and its structures can significantly affect CNT interactions (i.e., PMFs vary significantly). Surfactant molecules were found to adsorb at the CNT surface and reduced interaction strength between CNTs. SDBS surfactant contributed weaker interactions between CNTs as compared with that of SDS surfactant by a factor of about 10 indicating that SDBS is better than SDS for dispersing CNTs in an aqueous suspension. This phenomenon agrees qualitatively with the experimental results reported in the literature. The understanding of detailed atomic arrangements and atomic interactions between CNTs and surrounding molecules reported in this study is significantly helpful to computationally screening different surfactants and improving the CNT dispersion in aqueous solution. The method will also facilitate the reduction of time and cost required to produce CNT reinforced nanocomposite materials as well as homogeneous CNT dispersed solutions for many biological applications.     

An algorithm to generate random dense arrangements for discrete element simulations of granular assemblies

A discrete element simulation of a mechanical problem involving granular materials begins with the definition of the geometry of the sample to be analyzed. Since the dynamic sample preparation methods typically used in the practice are very time-consuming, constructive algorithms are becoming increasingly popular. This paper introduces a novel constructive method for the preparation of random, isotropic assemblies of contacting circular discs with a user-defined grain size distribution. The proposed approach is compared with other currently applied sample preparation methods.     

Solvent-assisted self-assembly of amphiphilic polymer/surfactant complexes

We describe a simple manipulation of an amphiphilic polymer, polyvinylacetone (PVKA, with ketalization degree D_H = 0.549), mixed with tetrabutylammonium bromide (TBAB) that generates a series of self-assembled superstructures in the selective solvent composed of dimethylsulfoxide (DMSO) and acetone. The morphologies of those superstructures could be tuned by varying the ratio of DMSO/acetone in the solvent, as well as by varying the TBAB concentration in the original system. This procedure thus adds a facile yet effective tool for superstructure formation of polymer/surfactant complexes. These offer the probability of the research of PVKA on structural construction and utilization, and fabricating such assemblies' essential is not only to the production of novel devices but also to the understanding of fundamental phenomena at the nano-/microscale.     

碾压砼坝施工的计算机仿真

本文基于离散事件仿真的形式理论,讨论了碾压砼坝施工仿真模;以龙滩工程为例,实现了碾压砼坝施工过程的计算机动态模拟.     

计算机仿真技术在包装机械设计制造中的应用

介绍了计算机仿真技术及其在包装机械设计制造中的应用。总结了利用此项技术开发产品的特点。得出了其将被广泛应用的结论。