Molecular dynamics simulations of DFZ

Dislocation emission from the crack tip in copper under mode II loading is simulated with molecular dynamics method. After 26 partial dislocations are emitted and then relaxed to reach the equilibrium under the constant displacement, the double pile-ups (including an inverse pile-up and a pile-up) are formed. i.e., the first dislocation is piled up before the obstruction, and the last dislocation is piled up ahead of the crack tip. These results conform to the TEM observations.

Molecular dynamics studies on dislocations in crystallites of nanocrystalline alpha-iron

Molecular dynamics simulations have been carried our to study the atomic structure of the crystalline component of nanocrystalline alpha-iron. A two-dimensional computational block is used to simulate the consolidation process. It is found that dislocations are generated in the crystallites during consolidation when the grain size is large enough. The critical value of the grain size for dislocation generation appears to be about 9 nm. This result agrees with experiment qualitatively. AN dislocations that are preset in the original grains glide out during consolidation. It shows that dislocations in the crystallites we generated in consolidation process, but not in the original grains. Higher consolidation pressure results in more dislocations. Furthermore, new interfaces are found within crystallites. These interfaces might result from the special environment of nanomaterial. (C) 1998 Acta Metallurgica Inc.

Evolution of thermoplastic shear localization and related microstructures in Awl/SiCp composites under dynamic compression

The localized shear deformation in the 2024 and 2124 Al matrix composites reinforced with SiC particles was investigated with a split Hopkinson pressure bar (SHPB) at a strain rate of about 2.0x10(3) s(-1). The results showed that the occurrence of localized shear deformation is sensitive to the size of SiC particles. It was found that the critical strain, at which the shear localization occurs, strongly depends on the size and volume fraction of SiC particles. The smaller the particle size, the lower the critical strain required for the shear localization. TEM examinations revealed that Al/SiCp interfaces are the main sources of dislocations. The dislocation density near the interface was found to be high and it decreases with the distance from the particles. The Al matrix in shear bands was highly deformed and severely elongated at low angle boundaries. The Al/SiCp interfaces, particularly the sharp corners of SiC particles, provide the sites for microcrack initiation. Eventual fracture is caused by the growth and coalescence of microcracks along the shear bands. It is proposed that the distortion free equiaxed grains with low dislocation density observed in the center of shear band result from recrystallization during dynamic deformation.

Damage analysis of tetragonal perovskite structure ceramics implicated by asymptotic field solutions and boundary conditions

Cracking of ceramics with tetragonal perovskite grain structure is known to appear at different sites and scale level. The multiscale character of damage depends on the combined effects of electromechanical coupling, prevailing physical parameters and boundary conditions. These detail features are exhibited by application of the energy density criterion with judicious use of the mode I asymptotic and full field solution in the range of r/a = 10(-4) to 10(-2) where r and a are, respectively, the distance to the crack tip and half crack length. Very close to the stationary crack tip, bifurcation is predicted resembling the dislocation emission behavior invoked in the molecular dynamics model. At the macroscopic scale, crack growth is predicted to occur straight ahead with two yield zones to the sides. A multiscale feature of crack tip damage is provided for the first time. Numerical values of the relative distances and bifurcation angles are reported for the PZT-4 ceramic subjected to different electric field to applied stress ratio and boundary conditions that consist of the specification of electric field/mechanical stress, electric displacement/mechanical strain, and mixed conditions. To be emphasized is that the multiscale character of damage in piezoceramics does not appear in general. It occurs only for specific combinations of the external and internal field parameters, elastic/piezoelectric/dielectric constants and specified boundary conditions. (C) 2002 Published by Elsevier Science Ltd.

Torsional impact response of a penny-shaped interface crack in bonded materials with a graded material interlayer

In this paper, the dynamic response of a penny-shaped interface crack in bonded dissimilar homogeneous half-spaces is studied. It is assumed that the two materials are bonded together with such a inhomogeneous interlayer that makes the elastic modulus in the direction perpendicular to the crack surface is continuous throughout the space. The crack surfaces art assumed to be subjected to torsional impact loading. Laplace and Hankel integral transforms are applied combining with a dislocation density,function to reduce the mixed boundary value problem into a singular integral equation with a generalized Cauchy kernel in Laplace domain. By solving the singular integral equation numerically, and using a numerical Laplace inversion technique, the dynamic stress intensity factors art obtained. The influences of material properties and interlayer thickness on the dynamic stress intensity factor are investigated.

Laser-induced wavy pattern formation in metal thin films

Laser-induced well-ordered and controllable wavy patterns are constructed in the deposited metal thin film. The micrometer-sized structure and orientation of the wavy patterns can be controlled via scanning a different size of rectangle laser spot on the films. Ordered patterns such as aligned, crossed, and whirled wave structures were designed over large areas. This patterning technique may find applications in both exploring the reliability and mechanical properties of thin films, and fabricating microfluidic devices. (C) 2004 American Institute of Physics.

Singularity of dynamic stress fields around an interface crack between viscoelastic bodies

The singular nature of the dynamic stress fields around an interface crack located between two dissimilar isotropic linearly viscoelastic bodies is studied. A harmonic load is imposed on the surfaces of the interface crack. The dynamic stress fields around the crack are obtained by solving a set of simultaneous singular integral equations in terms of the normal and tangent crack dislocation densities. The singularity of the dynamic stress fields near the crack tips is embodied in the fundamental solutions of the singular integral equations. The investigation of the fundamental solutions indicates that the singularity and oscillation indices of the stress fields are both dependent upon the material constants and the frequency of the harmonic load. This observation is different from the well-known -1/2 oscillating singularity for elastic bi-materials. The explanation for the differences between viscoelastic and elastic bi-materials can be given by the additional viscosity mismatch in the case of viscoelastic bi-materials. As an example, the standard linear solid model of a viscoelastic material is used. The effects of the frequency and the material constants (short-term modulus, long-term modulus and relaxation time) on the singularity and the oscillation indices are studied numerically.

Molecular dynamics simulation of plastic deformation of nanotwinned copper

The plastic deformation of polycrystalline Cu with ultrathin lamella twins has been studied using molecular dynamics simulations. The results of uniaxial tensile deformation simulation show that the abundance of twin boundaries provides obstacles to dislocation motion, which in consequence leads to a high strain hardening rate in the nanotwinned Cu. We also show that the twin lamellar spacing plays a vital role in controlling the strengthening effects, i.e., the thinner the thickness of the twin lamella, the harder the material. Additionally, twin boundaries can act as dislocation nucleation sites as they gradually lose coherency at large strain. These results indicate that controlled introduction of nanosized twins into metals can be an effective way of improving strength without suppression tensile ductility. (C) 2007 American Institute of Physics.

Accommodation of large plastic strains and defect accumulation in nanocrystalline Ni grains

A transmission electron microscopy (TEM) study has been carried out to uncover how dislocations and twins accommodate large plastic strains and accumulate in very small nanocrystalline Ni grains during low-temperature deformation. We illustrate dislocation patterns that suggest preferential deformation and nonuniform defect storage inside the nanocrystalline grain. Dislocations are present in individual and dipole configurations. Most dislocations are of the 60 degrees type and pile up on (111) slip planes. Various deformation responses, in the forms of dislocations and twinning, may simultaneously occur inside a nanocrystalline grain. Evidence for twin boundary migration has been obtained. The rearrangement and organization of dislocations, sometimes interacting with the twins, lead to the formation of subgrain boundaries, subdividing the nanograin into mosaic domain structures. The observation of strain (deformation)-induced refinement contrasts with the recently reported stress-assisted grain growth in nanocrystalline metals and has implications for understanding the stability and deformation behavior of these highly nonequilibrium materials.

Atomistic simulations of crack nucleation and intergranular fracture in bulk nanocrystalline nickel

We report large scale molecular dynamics simulations of dynamic cyclic uniaxial tensile deformation of pure, fully dense nanocrystalline Ni, to reveal the crack initiation, and consequently intergranular fracture is the result of coalescence of nanovoids by breaking atomic bonds at grain boundaries and triple junctions. The results indicate that the brittle fracture behavior accounts for the transition from plastic deformation governed by dislocation to one that is grain-boundary dominant when the grain size reduces to the nanoscale. The grain-boundary mediated plasticity is also manifested by the new grain formation and growth induced by stress-assisted grain-boundary diffusion observed in this work. This work illustrates that grain-boundary decohesion is one of the fundamental deformation mechanisms in nanocrystalline Ni.

Deformation mechanisms of face-centered-cubic metal nanowires with twin boundaries

This letter addresses the issue of deformation mechanisms and mechanical tensile behavior of the twinned metal nanowires using atomistic simulations. Free surfaces are always the preferential dislocation nucleation sites in the initial inelastic deformation stage, while with further plastic deformation, twin boundary interfaces will act as sources of dislocations with the assistance of the newly formed defects. The smaller the twin boundary spacing, the higher the yielding stresses of the twinned nanowires. Twin boundaries, which serve both as obstacles to dislocation motion and dislocation sources, can lead to hardening effects and contribute to the tensile ductility. This work illustrates that the mechanical properties of metal nanowires could be controlled by tailoring internal growth twin structures. (c) 2007 American Institute of Physics.

Dislocations in the crystallites of nanocrystalline alpha-Fe - A molecular dynamics study

Molecular dynamics simulations are carried out in order to study the atomic structure of crystalline component, of nanocrystalline alpha-Fe when it is consolidated from small grains. A two-dimensional computational block is used to simulate the consolidation process. All the preset dislocations in the original grains glide out of them in the consolidation process, but new dislocations can generate when the grain size is large enough. It shows that dislocations exist in the consolidated material rather than in the original grains. Whether dislocations exist in the crystalline component of the resultant model nana-material depends upon grain size. The critical value of grain size for dislocation generation appears to be about 9 nm. This result agrees with experiments qualitatively.

Compact finite difference - Fourier spectral method for three-dimensional incompressible Navier-Stokes equations

A new compact finite difference-Fourier spectral hybrid method for solving the three dimensional incompressible Navier-Stokes equations is developed in the present paper. The fifth-order upwind compact finite difference schemes for the nonlinear convection terms in the physical space, and the sixth-order center compact schemes for the derivatives in spectral space are described, respectively. The fourth-order compact schemes in a single nine-point cell for solving the Helmholtz equations satisfied by the velocities and pressure in spectral space is derived and its preconditioned conjugate gradient iteration method is studied. The treatment of pressure boundary conditions and the three dimensional non-reflecting outflow boundary conditions are presented. Application to the vortex dislocation evolution in a three dimensional wake is also reported.

A new N-body potential and its application

Based on the embedded atom method (EAM) proposed by Daw and Baskes and Johnson's model, this paper constructs a new N-body potential for bcc crystal Mo. The procedure of constructing the new N-body potential can be applied to other metals. The dislocation emission from a crack tip has been simulated successfully using molecular dynamics method, the result is in good agreement with the elastic solution.

Lattice instability at a fast moving crack tip

A molecular dynamics method is used to analyze the dynamic propagation of an atomistic crack tip. The simulation shows that the crack propagates at a relatively constant global velocity which is well below the Rayleigh wave velocity. However the local propagation velocity oscillates violently, and it is limited by the longitudinal wave velocity. The crack velocity oscillation is caused by a repeated process of crack tip blunting and sharpening. When the crack tip opening displacement exceeds a certain critical value, a lattice instability takes place and results in dislocation emissions from the crack tip. Based on this concept, a criterion for dislocation emission from a moving crack tip is proposed. The simulation also identifies the emitted dislocation as a source for microcrack nucleation. A simple method is used to examine this nucleation process. (C) 1996 American Institute of Physics.