Vincent Taupin

Disclinations provide the missing mechanism for deforming olivine-rich rocks in the mantle

Mantle flow involves large strains of polymineral aggregates. The strongly anisotropic plastic response of each individual grain in the aggregate results from the interactions between neighbouring grains and the continuity of material displacement across the grain boundaries. Orthorhombic olivine, which is the dominant mineral phase of the Earth’s upper mantle, does not exhibit enough slip systems to accommodate a general deformation state by intracrystalline slip without inducing damage. Here we show that a more general description of the deformation process that includes the motion of rotational defects referred to as disclinations can solve the olivine deformation paradox. We use high-resolution electron backscattering diffraction (EBSD) maps of deformed olivine aggregates to resolve the disclinations. The disclinations are found to decorate grain boundaries in olivine samples deformed experimentally and in nature. We present a disclination-based model of a high-angle tilt boundary in olivine, which demonstrates that an applied shear induces grain-boundary migration through disclination motion. This new approach clarifies grain-boundary-mediated plasticity in polycrystalline aggregates. By providing the missing mechanism for describing plastic flow in olivine, this work will permit multiscale modelling of the rheology of the upper mantle, from the atomic scale to the scale of the flow.

Elastic constitutive laws for incompatible crystalline media: the contributions of dislocations, disclinations and G-disclinations

Linear higher-grade higher-order elastic constitutive laws for compatible (defect-free) and incompatible (containing crystal line defects) media are presented. In the proposed model, the free energy density of a body subjected to elastic deformation under the action of surface tractions, moments or hyper-traction tensors (second-order tensors whose anti-symmetric part corresponds to moments) has contributions coming from the first two gradients of displacements. Thermodynamic considerations reveal that only the symmetric component of the gradient of elastic displacement, i.e., compatible elastic strain tensor, and the anti-symmetric component of the second gradient of elastic displacement, i.e., compatible third-order elastic curvature tensor, contribute to the free energy density during compatible deformation of the body. The line crystal defect contributions are accounted for by incorporating the incompatible components of elastic strains, curvatures and symmetric 2-distortions as state variables of the free energy density. In particular, the presence of generalized disclinations (G-disclinations) is acknowledged when the medium is subjected to surface hyper-traction tensors having a non-zero symmetric component along with surface-tractions on its boundary. Mechanical dissipation analysis provides for the coupling between the Cauchy stresses and third-order symmetric hyper-stresses. The free energy density and elastic laws for a defect-free and line crystal defected medium are proposed in a linear setting. In the special case of isotropy, the cross terms between elastic strains and curvatures contribute to the free energy density through a single elastic constant. More interestingly, the Cauchy and couple stresses are found to have contributions coming from both, elastic strains and curvatures.

Continuous description of a grain boundary in forsterite from atomic scale simulations: the role of disclinations

Abstract We present continuous modelling at inter-atomic scale of a high-angle symmetric tilt boundary in forsterite. The model is grounded in periodic arrays of dislocation and disclination dipoles built on information gathered from discrete atomistic configurations generated by molecular dynamics simulations. The displacement, distortion (strain and rotation), curvature, dislocation and disclination density fields are determined in the boundary area using finite difference and interpolation techniques between atomic sites. The distortion fields of the O, Si and Mg sub-lattices are detailed to compare their roles in the accommodation of lattice incompatibility along the boundary. It is shown that the strain and curvature fields associated with the dislocation and disclination fields in the ‘skeleton’ O and Si sub-lattices accommodate the tilt incompatibility, whereas the elastic strain and rotation fields of the Mg sub-lattice are essentially compatible and induce stresses balancing the incompatibility stresses in the overall equilibrium.

A numerical spectral approach to solve the dislocation density transport equation

A numerical spectral approach is developed to solve in a fast, stable and accurate fashion, the quasi-linear hyperbolic transport equation governing the spatio-temporal evolution of the dislocation density tensor in the mechanics of dislocation fields. The approach relies on using the Fast Fourier Transform algorithm. Low-pass spectral filters are employed to control both the high frequency Gibbs oscillations inherent to the Fourier method and the fast-growing numerical instabilities resulting from the hyperbolic nature of the transport equation. The numerical scheme is validated by comparison with an exact solution in the 1D case corresponding to dislocation dipole annihilation. The expansion and annihilation of dislocation loops in 2D and 3D settings are also produced and compared with finite element approximations. The spectral solutions are shown to be stable, more accurate for low Courant numbers and much less computation time-consuming than the finite element technique based on an explicit Galerkin-least squares scheme.

A field theory of piezoelectric media containing dislocations

A field theory is proposed to extend the standard piezoelectric framework for linear elastic solids by accounting for the presence and motion of dislocation fields and assessing their impact on the piezoelectric properties. The proposed theory describes the incompatible lattice distortion and residual piezoelectric polarization fields induced by dislocation ensembles, as well as the dynamic evolution of these fields through dislocation motion driven by coupled electro-mechanical loading. It is suggested that (i) dislocation mobility may be enhanced or inhibited by the electric field, depending on the polarity of the latter, (ii) plasticity mediated by dislocation motion allows capturing long-term time-dependent properties of piezoelectric polarization. Due to the continuity of the proposed electro-mechanical framework, the stress/strain and polarization fields are smooth even in the dislocation core regions. The theory is applied to gallium nitride layers for validation. The piezoelectric polarization fields associated with bulk screw/edge dislocations are retrieved and surface potential modulations are predicted. The results are extended to dislocation loops.

Geometrically Nonlinear Field Fracture Mechanics and Crack Nucleation, Application to Strain Localization Fields in Al-Cu-Li Aerospace Alloys

The displacement discontinuity arising between crack surfaces is assigned to smooth densities of crystal defects referred to as disconnections, through the incompatibility of the distortion tensor. In a dual way, the disconnections are defined as line defects terminating surfaces where the displacement encounters a discontinuity. A conservation statement for the crack opening displacement provides a framework for disconnection dynamics in the form of transport laws. A similar methodology applied to the discontinuity of the plastic displacement due to dislocations results in the concurrent involvement of dislocation densities in the analysis. Non-linearity of the geometrical setting is assumed for defining the elastic distortion incompatibility in the presence of both dislocations and disconnections, as well as for their transport. Crack nucleation in the presence of thermally-activated fluctuations of the atomic order is shown to derive from this nonlinearity in elastic brittle materials, without any algorithmic rule or ad hoc material parameter. Digital image correlation techniques applied to the analysis of tensile tests on ductile Al-Cu-Li samples further demonstrate the ability of the disconnection density concept to capture crack nucleation and relate strain localization bands to consistent disconnection fields and to the eventual occurrence of complex and combined crack modes in these alloys.

A Fast Fourier Transform-Based Approach for Generalized Disclination Mechanics Within a Couple Stress Theory

Recently, a small-distortion theory of coupled plasticity and phase transformation accounting for the kinematics and thermodynamics of generalized defects called generalized disclinations (abbreviated g-disclinations) has been proposed by Acharya and Fressengeas (2012, 2015). Then, a first numerical spectral approach has been developed to solve the elasto-static equations of field dislocation and g-disclination mechanics set out in this theory for periodic media and for linear elastic media using the classic Hooke’s law within a Cauchy stress theory (Berbenni et al. 2014). Here, given a spatial distribution of generalized disclination density tensors in a homogenous linear higher order elastic media, a couple stress theory with elastic incompatibilities of first and second orders is developed. The incompatible and compatible elastic second and first distortions are obtained from the solution of Poisson and Navier-type equations in the Fourier space. The efficient Fast Fourier Transform (FFT) algorithm is used based on intrinsic Discrete Fourier Transforms (DFT) that are well adapted to the discrete grid to compute higher order partial derivatives in the Fourier space. Therefore, stress and couple stress fields can be calculated using the inverse FFT. The numerical examples are given for straight wedge disclinations and associated wedge disclination dipoles which are of importance to geometrically describe tilt grain boundaries at fine scales in polycrystalline solids.

Continuous Modeling of Dislocation Cores Using a Mechanical Theory of Dislocation Fields

A one-dimensional model of an elasto-plastic theory of dislocation fields is developed to model planar dislocation core structures. This theory is based on the evolution of polar dislocation densities. The motion of dislocations is accounted for by a dislocation density transport equation where dislocation velocities derive from Peach-Koehler type driving forces. Initial narrow dislocation cores are shown to spread out by transport under their own internal stress field and no relaxed configuration is found. A restoring stress of the lattice is necessary to stop this infinite relaxation and it is derived from periodic sinusoidal energy of the crystal. When using the Peierls sinusoidal potential, a compact equilibrium core configuration corresponding to the Peierls analytical solution is obtained. The model is then extended to use generalized planar stacking fault energies as an input and is applied to the determination of properties of planar dislocation cores in crystalline materials. Dissociations of edge and screw dislocation cores in basal and prismatic planes of Zirconium are shown.

A Theory of Disclination and Dislocation Fields for Grain Boundary Plasticity

A continuum mechanics model is introduced for a core and structure sensitive modeling of grain boundary mediated plasticity. It accounts for long range elastic strain and curvature incompatibilities due to the presence of dislocation and disclination densities. The coupled spatio-temporal evolution of the crystal defects is also accounted for by transport equations. Based on atomistic structures, copper tilt boundaries are modeled with periodic sequences of wedge disclination dipoles. Their self-relaxation by transport leads to grain boundary configurations with lower elastic energies, which are compared to molecular statics values. The characteristic internal length inherent to strain gradient elasticity, which relates the elastic energy weight of couple-stresses to that of stresses, is chosen to retrieve the elastic energy obtained by atomistic simulations. This length is found to be lower than interatomic distances. In agreement with atomistic modeling, couple-stress elasticity is thought to be relevant for the modeling of highly heterogeneous defect microstructures at atomic resolution scales only.