Molecular dynamics simulation of interaction of a dislocation array from a crack tip with grain boundaries

The interaction of a dislocation array emitted from a crack tip under mode II loading with asymmetric tilt grain boundaries (GBs) is analysed by the molecular dynamics method. The GBs can generally be described by planar and linear matching zones and unmatching zones. All GBs are observed to emit dislocations. The GBs migrated easily due to their planar and linear matching structure and asymmetrical type. The diffusion induced by stress concentration is found to promote the GB migration. The transmissions of dislocations are either along the matched plane or along another plane depending on tilt angle theta. Alternate processes of stress concentration and stress relaxation take place ahead of the pileup. The stress concentration can be released either by transmission of dislocations, by atom diffusion along GBs, or by migration of GBs by formation of twinning bands. The simulated results also unequivocally demonstrate two processes, i.e. asymmetrical GBs evolving into symmetrical ones and unmatching zones evolving into matching ones during the loading process.

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.

The five-parameter grain boundary character and energy distributions of a fully austenitic high-manganese steel using three dimensional data

The three-dimensional interfacial grain boundary network in a fully austenitic high-manganese steel was studied as a function of all five macroscopic crystallographic parameters (i.e. lattice misorientation and grain boundary plane normal) using electron backscattering diffraction mapping in conjunction with focused ion beam serial sectioning. The relative grain boundary area and energy distributions were strongly influenced by both the grain boundary plane orientation and the lattice misorientation. Grain boundaries terminated by (1 1 1) plane orientations revealed relatively higher populations and lower energies compared with other boundaries. The most frequently observed grain boundaries were {1 1 1} symmetric twist boundaries with the Σ3 misorientation, which also had the lowest energy. On average, the relative areas of different grain boundary types were inversely correlated to their energies. A comparison between the current result and previously reported observations (e.g. high-purity Ni) revealed that polycrystals with the same atomic structure (e.g. face-centered cubic) have very similar grain boundary character and energy distributions. © 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

The role of thermomechanical routes on the distribution of grain boundary and interface plane orientations in transformed microstructures

In the current study, a series of thermomechanical routes were used to produce different microstructures (i.e., ferrite and martensite) in low-carbon low alloy steels. The five-parameter grain boundary character distribution was measured for all microstructures. The thermomechanical processing route altered the texture of the fully ferritic microstructure and significantly influenced the anisotropy of the grain boundary character distribution. Generally, the population of (111) planes increased with an increase in the γ-fiber texture for the ferritic microstructure, but it did not change the shape of the grain boundary plane distribution at specific misorientations. The most commonly observed boundaries in the fully ferritic structures produced through different routes were {112} symmetric tilt boundaries with the Σ3 = 60 deg/[111] misorientation; this boundary also had a low energy. However, the grain boundary plane distribution was significantly changed by the phase transformation path (i.e., ferrite vs martensite) for a given misorientation. In the martensitic steel, the most populous Σ3 boundary was the {110} symmetric tilt boundary. This results from the crystallographic constraints associated with the shear transformation (i.e., martensite) rather than the low-energy interface that dominates in the diffusional phase transformation (i.e., ferrite).

Analysis and prediction of the critical current density across [001]-tilt YBa2Cu3O7- grain boundaries of arbitrary misorientation angles

A qualitative analysis of the expected dilatation strain field in the vicinity of an array of grain-boundary (GB) dislocations is presented. The analysis provides a basis for the prediction of the critical current densities (jc) across low-angle YBa2Cu3O7- (YBCO) GBs as a function of their energy. The introduction of the GB energy allows the extension of the analysis to high-angle GBs using established models which predict the GB energy as a function of misorientation angle. The results are compared to published data for jc across [001]-tilt YBCO GBs for the full range of misorientations, showing a good fit. Since the GB energy is directly related to the GB structure, the analysis may allow a generalization of the scaling behavior of jc with the GB energy. © 1995 The American Physical Society.

Microstructure and properties of artificial grain boundaries in epitaxial YBA2Cu3O7-δ thin films grown on [001] tilt YZrO2 bicrystals

The microstructure of artificial grain boundaries in YBa2Cu3O7-δ (YBCO) thin films grown on [001] tilt YZrO2 (YSZ) bicrystal substrates has been characterized using transmission electron microscopy and atomic force microscopy. Despite a relatively straight morphology of the substrate boundaries, the film boundaries were wavy. The waviness was a result of the combined effects of grooving at the substrate boundaries prior to the film deposition and an island-growth mechanism for YBCO on YSZ substrates. The dihedral angle of the groove walls varied with the misorientation angle and depended on the symmetry of the substrate boundary. The amplitudes of the film boundary waviness compared well with the widths of the grooves. In addition, the grooves induced local bending of the YBCO lattice planes and additional tilt components perpendicular to the c-axis close to the film boundaries. © 1995.

Energetic and thermal properties of tilt grain boundaries in graphene/hexagonal boron nitride heterostructures

Graphene/hexagonal boron nitride (G/h-BN) heterostructure has attracted tremendous research efforts owing to its great potential for applications in nano-scale electronic devices. In such hybrid materials, tilt grain boundaries (GBs) between graphene and h-BN grains may have unique physical properties, which have not been well understood. Here we have conducted non-equilibrium molecular dynamics simulations to study the energetic and thermal properties of tilt GBs in G/h-BN heterostructures. The effect of misorientation angles of tilt GBs on both GB energy and interfacial thermal conductance are investigated.

An analysis of the effects of symmetrical tilt grain boundaries on the plastic deformation

A numerical investigation on the simple polycrystals containing three symmetrical tilt grain boundaries (GBs) is carried out within the framework of crystal plasticity which precisely considers the finite deformation and finite lattice rotation as well as elastic anisotropy. The calculated results show that the slip geometry and the redistribution of stresses arising from the anisotropy and boundary constraint play an important role in the plastic deformation in the simple polycrystals. The stress level along GB is sensitive to the load level and misorientation, and the stresses along QB are distributed nonuniformly. The GB may exhibit a softening or strengthening feature, which depends on the misorientation angle. The localized deformation bands usually develop accompanying the GB plastic deformation, the impingement of the localized band on the GB may result in another localized deformation band. The yield stresses with different misorientation angles are favorably compared with the experimental results.

Microstructure of an artificial grain boundary weak link in an YBa2Cu3O(7-δ) thin film grown on a (100)(110), [001]-tilt Y-ZrO2 bicrystal

The microstructure of an artificial grain boundary in an YBa2Cu3O7-δ (YBCO) thin film grown on a (100)(110), [001]-tilt yttria-stabilized-zirconia (YSZ) bicrystal substrate has been studied using transmission electron microscopy (TEM). The orientation relationship between the YBCO film and the YSZ substrate was [001]YBCO∥[001]YSZ and [110]YBCO∥[100]YSZ for each half of the bicrystal film. However, the exact boundary geometry of the bicrystal substrate was not transferred to the film. The substrate boundary was straight while the film boundary was wavy. In several cases there was bending of the lattice confined within a distance of a few basal-plane lattice spacings from the boundary plane and microfaceting. No intergranular secondary phase was observed but about 25% of the boundary was covered by c-axis-tilted YBCO grains and a-axis-oriented grains, both of which were typically adjacent to CuO grains or surrounded by a thin Cu-rich amorphous layer.

Microstructure of epitaxial YBa2Cu3O7-δ thin films on (001)-tilt Y-ZrO2 bicrystals

The microstructures of the grain boundaries in epitaxial YBa2Cu3O7-δ thin films grown on [001]-tilt yttria-stabilized ZrO2 bicrystal substrates were characterized by TEM and at. force microscopy. The exact boundary plane geometries of the bicrystal substrates were not transferred to the films which instead had wiggling grain boundaries. [on SciFinder(R)]

Molecular dynamics studies on the dislocation gliding near a tilt boundary

The gliding behavior of edge dislocation near a grain boundary(QB) in copper under pure shear stresses is simulated by using molecular dynamics(MD) method. Many-body potential incorporating the embedded atom method (EAM) is used. The critical shear stresses for a single disocation to pass across GB surface are obtained at values of sigma(c)=23MPa similar to 68 MPa and 137 MPa similar to 274 MPa for Sigma=165 small angle tilt GB at 300 K and 20 K, respectively. The first result agrees with the experimental yield stress sigma(y)(=42 MPa) quite well. It suggests that there might be one of the reasons of initial plastic yielding caused by single dislocation gliding across GB. In addition, there might be possibility to obtain yield strength from microscopic analysis. Moreover, the experimental value of sigma(y) at low temperature is generally higher than that at room temperature. So, these results are in conformity qualitatively with experimental fact. On the other hand, the Sigma=25 GB is too strong an obstacle to the dislocation. In this case, a dislocation is able to pass across GB under relatively low stress only when it is driven by other dislocations. This is taken to mean that dislocation pile-up must be built up in front of this kind of GB, if this GB may take effect on the process of plastic deformation.

Molecular dynamics studies on the local disordering of σ3 and σ11 grain boundaries in aluminium bicrystal

Molecular dynamics (MD) simulations using Morse interaction potential are performed in studies of [110] symmetrical tilt grain boundary (GB) structures with mis-orientation angles 50.5 degrees(Sigma 11), 129.5 degrees(Sigma 11), 70.5 degrees(Sigma 3) and 109.5 degrees(Sigma 3) at various tempratures. The GB structures are found to start local disordering at about 0.5T(m)(T-m is the melting point of aluminium) for 50.5 degrees(Sigma 11), 0.32T(m) for 129.5 degrees(Sigma 11) and 0.38T(m) for 70.5 degrees(Sigma 3), respectively. These results agree with conclusions deduced from the anelastic measurements. But, for twin-boundary structure 109.5 degrees(Sigma 3), this disordering has not been found even when temperature increases up to 0.9T(m).

A model for energy and morphology of crystalline grain boundaries with arbitrary geometric character

It has been well-established that interfaces in crystalline materials are key players in the mechanics of a variety of mesoscopic processes such as solidification, recrystallization, grain boundary migration, and severe plastic deformation. In particular, interfaces with complex morphologies have been observed to play a crucial role in many micromechanical phenomena such as grain boundary migration, stability, and twinning. Interfaces are a unique type of material defect in that they demonstrate a breadth of behavior and characteristics eluding simplified descriptions. Indeed, modeling the complex and diverse behavior of interfaces is still an active area of research, and to the author's knowledge there are as yet no predictive models for the energy and morphology of interfaces with arbitrary character. The aim of this thesis is to develop a novel model for interface energy and morphology that i) provides accurate results (especially regarding "energy cusp" locations) for interfaces with arbitrary character, ii) depends on a small set of material parameters, and iii) is fast enough to incorporate into large scale simulations.

In the first half of the work, a model for planar, immiscible grain boundary is formulated. By building on the assumption that anisotropic grain boundary energetics are dominated by geometry and crystallography, a construction on lattice density functions (referred to as "covariance") is introduced that provides a geometric measure of the order of an interface. Covariance forms the basis for a fully general model of the energy of a planar interface, and it is demonstrated by comparison with a wide selection of molecular dynamics energy data for FCC and BCC tilt and twist boundaries that the model accurately reproduces the energy landscape using only three material parameters. It is observed that the planar constraint on the model is, in some cases, over-restrictive; this motivates an extension of the model.

In the second half of the work, the theory of faceting in interfaces is developed and applied to the planar interface model for grain boundaries. Building on previous work in mathematics and materials science, an algorithm is formulated that returns the minimal possible energy attainable by relaxation and the corresponding relaxed morphology for a given planar energy model. It is shown that the relaxation significantly improves the energy results of the planar covariance model for FCC and BCC tilt and twist boundaries. The ability of the model to accurately predict faceting patterns is demonstrated by comparison to molecular dynamics energy data and experimental morphological observation for asymmetric tilt grain boundaries. It is also demonstrated that by varying the temperature in the planar covariance model, it is possible to reproduce a priori the experimentally observed effects of temperature on facet formation.

Finally, the range and scope of the covariance and relaxation models, having been demonstrated by means of extensive MD and experimental comparison, future applications and implementations of the model are explored.

Structural and chemical embrittlement of grain boundaries by impurities: A general theory and first-principles calculations for copper

First-principles calculations of the Sigma 5(310)[001] symmetric tilt grain boundary in Cu with Bi, Na, and Ag substitutional impurities provide evidence that in the phenomenon of Bi embrittlement of Cu grain boundaries electronic effects do not play a major role; on the contrary, the embrittlement is mostly a structural or "size" effect. Na is predicted to be nearly as good an embrittler as Bi, whereas Ag does not embrittle the boundary in agreement with experiment. While we reject the prevailing view that "electronic" effects (i.e., charge transfer) are responsible for embrittlement, we do not exclude the role of chemistry. However, numerical results show a striking equivalence between the alkali metal Na and the semimetal Bi, small differences being accounted for by their contrasting "size" and "softness" (defined here). In order to separate structural and chemical effects unambiguously if not uniquely, we model the embrittlement process by taking the system of grain boundary and free surfaces through a sequence of precisely defined gedanken processes; each of these representing a putative mechanism. We thereby identify three mechanisms of embrittlement by substitutional impurities, two of which survive in the case of embrittlement or cohesion enhancement by interstitials. Two of the three are purely structural and the third contains both structural and chemical elements that by their very nature cannot be further unraveled. We are able to take the systems we study through each of these stages by explicit computer simulations and assess the contribution of each to the net reduction in intergranular cohesion. The conclusion we reach is that embrittlement by both Bi and Na is almost exclusively structural in origin; that is, the embrittlement is a size effect.

Crystallographic analysis of intervariant boundaries in a lath martensite

In the current study, the crystallographic of intervariant boundary planes distribution in the lath martensite has been measured as a function of lattice misorientation and boundary plane orientation using five macroscopic parameters approach. The distribution revealed a relatively high anisotropy with a tendency for the lath interfaces to terminate on (110) planes. This results from the crystallographic constraints associated with the shear transformation rather than a low energy interface configuration. The lath martensite habit plane was determined to be mostly (110) or near (110). The relative populations of boundaries with [111] and [110] misorientations were greater than other high index misorientations, mostly characterised as (110) symmetric tilt and (110) twist boundary types, respectively.