In the following, the model in the microscale is shortly described. The kinematic, constitutive and governing equations are given within the context of small strains. Thus, the strain
\(\varvec{\varepsilon }\) is defined as the symmetric gradient of a displacement field
\(\varvec{u}\) for all points
\(\varvec{x}\) in a body
\(\mathcal {B}\). The strain is additively split in elastic
\(\varvec{\varepsilon }^e\) and plastic parts
\(\varvec{\varepsilon }^p\),
$$\begin{aligned} \varvec{\varepsilon } = \nabla ^\mathrm {sym} \varvec{u} = \varvec{\varepsilon }^e +\varvec{\varepsilon }^p. \end{aligned}$$
(4)
In single crystal plasticity, the plastic strains are modelled as the sum of shear deformations in all present slip systems. A face centred unitcell has 12 independent slip systems. With the slip directions
\(\varvec{s}^a\) and the normal of the corresponding slip system
\(\varvec{m}^a\) in slip system
a, the plastic strains
\(\varvec{\varepsilon }^p\) are formulated as
$$\begin{aligned} \varvec{\varepsilon }^p = \sum _a \gamma ^a \left[ \varvec{s}^a \otimes \varvec{m}^a \right] ^{\mathrm {sym}} = \sum _a \gamma ^a \varvec{p}^a , \end{aligned}$$
(5)
where
\(\varvec{p}^a\) denotes the so-called Schmid tensor and
\(\gamma ^a\) is the scalar-valued amount of slip in system
a. The gradient enhancement of the model is motivated by means of the Nye tensor, a measurement of the geometrically necessary dislocation state at a material point. It follows that the screw
\(\alpha ^\parallel _a\) and edge
\(\alpha ^\perp _a\) dislocation densities depend on the gradient of the slips
\(\gamma ^a\) tangential to the slip system,
$$\begin{aligned} \alpha ^\parallel _a = \varvec{l}^a \cdot \nabla \gamma ^a, \quad \alpha ^\perp _a = -\varvec{s}^a \cdot \nabla \gamma ^a . \end{aligned}$$
(6)
The line vector
\(\varvec{l}^a\) is a bi-normal on the slip direction and the slip system normal defined as
\(\varvec{l}^a = \varvec{m}^a \times \varvec{s}^a\). The free energy is defined according to Ref. [
34] depending on the elastic strain and all dislocation densities,
\(\varvec{\alpha } = \{\alpha ^\parallel _1, ..., \alpha ^\parallel _n, \alpha ^\perp _1, ..., \alpha ^\perp _n \}\), as
$$\begin{aligned} \varPsi \left( \varvec{\varepsilon }^e, \varvec{\alpha } \right) = \frac{1}{2}\varvec{\varepsilon }^e : \mathcal {C}^e : \varvec{\varepsilon }^e + \frac{1}{2} \pi _0 \ell \sum _a \left[ \left[ \alpha ^\parallel _a \right] ^2 + \left[ \alpha ^\perp _a \right] ^2 \right] . \end{aligned}$$
(7)
\(\mathcal {C}^e\) denotes the fourth-order elasticity tensor, in the case of face centred unitcells with cubic symmetry depending on the Young’s modulus
E, shear modulus
G and Poisson’s ratio
\(\nu \). The gradient enhancement comes with the introduction of the energetic length scale
\(\ell \) and
\(\pi _0\) is introduced as a critical shear stress. On the grain boundaries, there is an additional term that enters the free energy depending on the incompatibility of the plastic strains over the grain boundary between grains A and B with the normal
\(\varvec{n}\) pointing from grain A to grain B [
36]. It is formulated by means of the grain boundary burgers tensor,
$$\begin{aligned} \varvec{\mathcal {G}} = \left[ \left[ \varvec{\varepsilon }^p_B - \varvec{\varepsilon }^p_A \right] \otimes \varvec{n}\right] : \varvec{e}, \end{aligned}$$
(8)
where
\(\varvec{e}\) denotes the third-order Levi-Civita tensor. The additional energy on the grain boundaries is quadratic in the grain boundary burgers tensor and reads
$$\begin{aligned} \varPsi ^\mathrm {gb} = \frac{1}{2} \lambda _\mathrm {gb} \varvec{\mathcal {G}} :\varvec{\mathcal {G}}, \end{aligned}$$
(9)
introducing a penalty parameter
\(\lambda _\mathrm {gb}\). The balance equations that follow are formulated in terms of the energetically conjugated quantities: elastic strain
\(\varvec{\varepsilon }\) and stress
\(\varvec{\sigma } = \nicefrac {\partial \varPsi }{\partial \varvec{\varepsilon }^e}\), slips
\(\gamma ^a\) and corresponding microscopic stress
\(\pi ^a\), as well as the gradient on the slips
\(\nabla \gamma ^a\) and microscopic stress vector
\(\varvec{\xi }^a = \nicefrac {\partial \varPsi }{\partial \nabla \gamma ^a}\). The latter pair enters the formulation due to the gradient enhancement. The balance equations are the standard balance of linear momentum neglecting body forces, solved for a displacement field
\(\varvec{u}\), and a micro force balance solved for all slip systems,
$$\begin{aligned} \mathrm {div}\left( \varvec{\sigma }\right) = \varvec{0}, \, \quad \mathrm {div}\left( \varvec{\varvec{\xi }^a}\right) + \tau ^a - \pi ^a = 0. \end{aligned}$$
(10)
Due to the gradient enhancement, the total number of degrees of freedom at each point
\(\varvec{x}\) is 15, i.e. 12 slips and 3 displacements. The set of equations is completed by a constitutive equation for the crystallographic slips
\(\gamma ^a\). From a Norton-Hoff approximation followed by a regularization [
35] to improve numerical stability, the shear stress related to a slip rate follows as
$$\begin{aligned} \pi ^a = \left[ \pi _0 + g^a \right] \mathrm {tanh} \left( \frac{\dot{\gamma }^a}{\dot{\gamma }_0} \right) . \end{aligned}$$
(11)
Here,
\(\pi _0\) denotes the critical Schmid stress and
\(\dot{\gamma }_0\) is a reference slip rate. Hardening is formulated in a way to consider self- and latent hardening with the self-latent-ratio
q, the hardening slope
\(h_0\), and is given by
$$\begin{aligned} g^a = \sum _a h_0 \left[ q + \left[ 1 - q \right] \delta ^{ab} \right] \dot{\gamma }^b. \end{aligned}$$
(12)
In the following, the simulation setting is summarized shortly. In this regard, the three-dimensional RVE depicted in Fig.
12 was considered under periodic boundary conditions. The RVE was comprised of 12 grains, each highlighted by a different color in the figure, depending on the orientation of lattice structure. The grains were considered elongated towards the forming direction (i.e. the
Z-axis in the figure), thus resembling, in a qualitative manner, the granural microstructure of an extruded specimen, e.g. the round bar illustrated in Fig.
12. This feature allowed discretization of the RVE by only one row of finite elements in the extrusion direction. The material parameters are given in Table
2. The model was implemented in the finite element library Deal.ii [
37].
Table 2
Material parameters for the microscopic model
E | 130830 | MPa |
\(\mu \) | 116600 | MPa |
\(\nu \) | 0.369 | – |
\(\tau _0\) | 130 | MPa |
\(h_0\) | 100 | MPa |
\(\ell \) | 24 | \(\upmu \text {m}\) |
\(\dot{\gamma }_0\) | 0.01 | \(\text {s}^{-1}\) |
q | 1.4 | – |
\(\lambda _\mathrm {gb}\) | 10000 | \(\text {Nm}^{-1}\) |