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Giacomo Po

Publications and source records attributed to Giacomo Po.

24 records · Page 2Linked to original sources

Comparison of dislocation density tensor fields derived from discrete dislocation dynamics and crystal plasticity simulations of torsion

The importance of accurate simulation of the plastic deformation of ductile metals to the design of structures and components is well-known. Many techniques exist that address the length scales relevant to deformation pro- cesses, including dislocation dynamics (DD), which models the interaction and evolution of discrete dislocation line segments, and crystal plasticity (CP), which incorporates the crystalline nature and restricted motion of dis- locations into a higher scale continuous field framework. While these two methods are conceptually related, there have been only nominal efforts focused on the system-level material response that use DD-generated information to enhance the fidelity of plasticity models. To ascertain to what degree the predictions of CP are consistent with those of DD, we compare their global and microstructural response in a number of deformation modes. After using nominally homogeneous compression and shear deformation dislocation dynamics simulations to calibrate crystal plasticity flow rule parameters, we compare not only the system-level stress-strain response of prismatic wires in torsion but also the resulting geometrically necessary dislocation density fields. To establish a connection between explicit description of dislocations and the continuum assumed with crystal plasticity simulations, we ascertain the minimum length-scale at which meaningful dislocation density fields appear. Our results show that, for the case of torsion, the two material models can produce comparable spatial dislocation density distributions.

cond-mat.mtrl-sci↗

A phenomenological dislocation mobility law for bcc metals

Dislocation motion in body centered cubic (bcc) metals displays a number of specific features that result in a strong temperature dependence of the flow stress, and in shear deformation asymmetries relative to the loading direction as well as crystal orientation. Here we develop a generalized dislocation mobility law in bcc metals, and demonstrate its use in discrete Dislocation Dynamics (DD) simulations of plastic flow in tungsten (W) micro pillars. We present the theoretical background for dislocation mobility as a motivating basis for the developed law. Analytical theory, molecular dynamics (MD) simulations, and experimental data are used to construct a general phenomenological description. The usefulness of the mobility law is demonstrated through its application to modeling the plastic deformation of W micro pillars. The model is consistent with experimental observations of temperature and orientation dependence of the flow stress and the corresponding dislocation microstructure.

cond-mat.mtrl-sci↗

The atomistic representation of first strain-gradient elastic tensors

We derive the atomistic representations of the elastic tensors appearing in the linearized theory of first strain-gradient elasticity for an arbitrary multi-lattice. In addition to the classical (2nd-Piola) stress and elastic moduli tensors, these include the rank-three double-stress tensor, the rank-five tensor of mixed elastic moduli, and the rank-six tensor of strain-gradient elastic moduli. The atomistic representations are closed-form analytical expressions in terms of the first and second derivatives of the interatomic potential with respect to interatomic distances, and dyadic products of relative atomic positions. Moreover, all expressions are local, in the sense that they depend only on the atomic neighborhood of a lattice site. Our results emanate from the condition of energetic equivalence between continuum and atomistic representations of a crystal, when the kinematics of the latter is governed by the Cauchy-Born rule. Using the derived expressions, we prove that the odd-order tensors vanish if the lattice basis admits central-symmetry. The analytical expressions are implemented as a KIM compliant algorithm to compute the strain gradient elastic tensors for various materials. Numerical results are presented to compare representative interatomic potentials used in the literature for cubic crystals, including simple lattices and multi-lattices. We observe that central potentials exhibit generalized Cauchy relations for the rank-six tensor of strain-gradient elastic moduli. In addition, this tensor is found to be indefinite for many potentials. We discuss the relationship between indefiniteness and material stability. Finally, the atomistic representations are specialized to central potentials in simple lattices. These expressions are used with analytical potentials to study the sensitivity of the elastic tensors to the choice of the cutoff radius.

cond-mat.mtrl-sci↗

Microstructural Comparison of the Kinematics of Discrete and Continuum Dislocations Models

The Continuum Dislocation Dynamics (CDD) theory and the Discrete Dislocation Dynamics (DDD) method are compared based on concise mathematical formulations of the coarse graining of discrete data. A numerical tool for converting from a discrete to a continuum representation of a given dislocation configuration is developed, which allows to directly compare both simulation approaches based on continuum quantities (e.g. scalar density, geometrically necessary densities, mean curvature). Investigating the evolution of selected dislocation configurations within analytically given velocity fields for both DDD and CDD reveals that CDD contains a surprising number of important microstructural details.

cond-mat.mtrl-sci↗

Atomistically enabled nonsingular anisotropic elastic representation of near-core dislocation stress fields in $α$-iron

The stress fields of dislocations predicted by classical elasticity are known to be unrealistically large approaching the dislocation core, due to the singular nature of the theory. While in many cases this is remedied with the approximation of an effective core radius, inside which ad hoc regularizations are implemented, such approximations lead to a compromise in the accuracy of the calculations. In this work, an anisotropic non-singular elastic representation of dislocation fields is developed to accurately represent the near-core stresses of dislocations in $α$-iron. The regularized stress field is enabled through the use of a non-singular Green's tensor function of Helmholtz-type gradient anisotropic elasticity, which requires only a single characteristic length parameter in addition to the material's elastic constants. Using a novel magnetic bond-order potential to model atomic interactions in iron, molecular statics calculations are performed, and an optimization procedure is developed to extract the required length parameter. Results show the method can accurately replicate the magnitude and decay of the near-core dislocation stresses even for atoms belonging to the core itself. Comparisons with the singular isotropic and anisotropic theories show the non-singular anisotropic theory leads to a substantially more accurate representation of the stresses of both screw and edge dislocations near the core, in some cases showing improvements in accuracy of up to an order of magnitude. The spatial extent of the region in which the singular and non-singular stress differ substantially is also discussed. The general procedure we describe may in principle be applied to accurately model the near-core dislocation stresses of any arbitrarily shaped dislocation in anisotropic cubic media.

cond-mat.mtrl-sci↗

The solid angle and the Burgers formula in the theory of gradient elasticity: line integral representation

A representation of the solid angle and the Burgers formula as line integral is derived in the framework of the theory of gradient elasticity of Helmholtz type. The gradient version of the Eshelby-deWit representation of the Burgers formula of a closed dislocation loop is given. Such a form is suitable for the numerical implementation in 3D dislocation dynamics (DD).

cond-mat.mtrl-sci↗