Stability of the geotechnical structures is one of the most common issues in civil engineering. A deep understanding of shear localization phenomena in granular media can improve the safety of the structures like tunnels, foundations, retaining walls, etc. Two main approaches are used these days to describe granular behaviour, i.e. continuum and discrete. For continuum study, different models are used, e.g. elasto-plasticity [2,3,4], hypoplasticity (based on the micropolar, non-local, gradient and viscous) [5,6,7,8] and discontinuity (i.e. XFEM) [9,10]. However, for strongly discontinuous, heterogeneous and non-linear granular material, the discrete simulations are becoming more popular and widely used [11,12,13,14]. The shear strain localization phenomena around geotechnical structures were studied in [15,16]. Since continuum models can be used on a global scale (real engineering problems), the discrete approaches are more suitable for grain-level behaviour study. The fabric properties, an assemblage of independent grains’ interactions, has immediate physical appeal. In the literature, direct shear tests were performed [17,18,19], however, without deep structure study in pre-peak regime. In [20], the parameters in direct shear in 3D conditions were studied; however, only 11,700 elements were used. It gives only about 30 spheres in high, which could affect the localization. Moreover, only post-peak behaviour was studied. A large number of spherical elements (as in our studies) were used in [21,22]; however, there is a lack of grain-level studies. Notice that, the discrete methods have limitation nowadays due to the computational power [23,24]. Usually, they are restricted to small laboratory problems and tests, which involve less than hundreds of thousands particles. However, the parallelization technique, which is more and more popular, will soon open the discrete calculations for real geotechnical issues.
The aim of this study is to find the best predictor for new localization creation. The early predictors for instability in granular materials are important due to the safety issue. This knowledge is essential, not just for prediction and control of mechanical performance, but also for rational design and fabrication of mechanically robust particulate materials by optimization of their structure. Different approaches were used by researchers. The so-called vortex structures (obtained from strain fluctuations) were introduced as such predictors. They were observed both in the laboratory [25,26,27] as a result of chaotic rearrangement and also in numerical calculations [17,28,29,30,31,32,33,34,35]. Another known method is based on network flow theory [36]. The aim of the network flow analysis is to optimize the flow of an entity through a network, given the network topology and finite link capacities that cannot be exceeded [36]. Both these methods are out of the scope of this article.
We focused on the different phenomena obtained inside localization zones and showed what kind of behaviour appears first. The basic geotechnical laboratory tests were performed. First, the triaxial test was presented and numerical calculations were directly compared with experimental data [1] to calibrate the model. Also, the influence of initial parameters (void ratio and pressure) was checked and compared to Wu experiments [1]. Next, the direct shear tests were performed, also with different initial parameters. The main focus was laid on the formation of the localization zone in a pre-peak regime. The grain-scale behaviours, such as grains movement (with fluctuations), grain rotation, porosity, coordination number, were carefully studied. Besides geometrical phenomena, the forces on individual grains were also examined.
The novel points are 3D calculations of direct shear with a large number of spheres with a real mean grain diameter of sand (tens of particles along the height). Therefore, it was possible to perform a comprehensive study of the localization structure, including geometrical characteristics (e.g. displacements, rotations, void ratio, etc.) and forces, in the pre-peak regime. The real grain size allows us to find the phenomena in shear bands. The new studies of the most important behaviour of sand grains before the peak are presented here, in contrast to the other articles. The article is arranged as follows. A brief discrete model and the numerical code descriptions used are given in Section 2. The calibration and results in comparison to experimental data are presented in Section 3. The results from numerical triaxial tests with different initial parameters are shown in Section 4. In Section 5, the direct shear tests are presented. The behaviour of the localized zone in direct shear only is discussed in Section 6. We conclude in Section 7.
The granular system was simulated using the discrete element method (DEM). It belongs to a family of discrete methods which allows to compute the motion and impacts of a large number of elements. The methods are widely used in many different industries [37,38,39]. In geotechnical problems, it was proved to be a powerful technique for researchers [17,43]. The main advantage is the high level of detail in the output describing the behaviour of the particles. The soil structures consist of an assemblage of discontinuous grains (spheres) [44]. The motion of every single particle is directly calculated using Newton's second law and contact relations to account for the inter-particle contact forces. The problem is further simplified for a case in which particles are idealized by perfect spheres; however (not in this article), more complicated shapes can also be easily used [45,46]. For example, the novel so-called poly-superellipsoid has been proposed in an open-source DEM code SudoDEM [47]. The particles are considered as perfectly rigid bodies, but with smooth (soft) contacts (so-called overlaps). Newton's second law is discretized by finite difference shape, solved in an explicit way.
Typical DEM calculations start with detecting current particles’ positions and contacts between them (or contacts with the other elements such as walls, boxes or facets). Inter-particle forces at the contact points are calculated based on the set of constitutive relations (Fig. 1). These forces (and external ones, i.e. gravity) are used next to update the particle motion using equations of motion, and the analysis proceeds to the subsequent time step.
Figure 1
Two spheres in contact with forces and momentum acting on them (

In our work, the open-source discrete code YADE was used [48,49]. All grains interact via a linear elastic law and Coulomb friction when they are in contact. The simple constitutive law was chosen. The normal and tangential forces acting between two elements are calculated from Eqns 1 and 2 (Fig. 2):
Figure 2
Mechanical response of (a) tangential (b) normal and (c) rolling contact model laws [45].

To dissipate excess kinetic energy the local non-viscous damping scheme was adopted [53]:
The typical calibration procedure in geotechnical problems is based on the triaxial tests. In this article, the experimental data [1] were used to calibrate and validate the numerical DEM model. In the laboratory test, the so-called Karlsruhe cohesionless sand was used (mean grain diameter
Figure 3
Model set-up for numerical simulations of triaxial test.

For DEM calculations, five main parameters have to be established:
Figure 4
Discrete simulations of homogeneous triaxial compression test compared to experiments by Wu [1]: A) vertical normal stress

Material micro-parameters for discrete simulations.
Modulus of elasticity of grain contact | 300 |
Normal/tangential stiffness ratio of grain contact | 0.3 |
Inter-particle friction angle | 18 |
Rolling stiffness coefficient | 0.7 |
Moment limit coefficient | 0.4 |
After the numerical model was calibrated, a series of triaxial tests were performed. Since no soft boundaries were introduced, no shear localization was obtained. The triaxial tests were calculated for calibration and validation purpose only. To decrease the computation time, the sand grains were again scaled 10 times. Regarding the real grain size, the specimen consists more than 1 million elements, which is beyond our capabilities. In this paragraph, the effect of initial void ratio
Figure 5
Vertical normal stress

Figure 6
Volumetric strain

Figure 7
Void ratio

Similarly, the initial void ratio of the specimen has a significant influence on the volumetric strain. It can be observed that the increase in dilatancy was inverse to the initial void ratio (Fig. 6a, b) and the increase in contractancy was directly proportional to
Furthermore, the influence of the initial pressure σ0 on the global response of the specimen was investigated. A series of triaxial tests with the initially medium-dense specimen (
Figure 8
Internal friction angle

Figure 9
Volumetric strain

The main aim of the research presented in this paper was to perform the 3D DEM numerical simulations of the direct shear test. The same material micro-parameters were used as in the triaxial tests (Table 1). However, in order to capture the localization characteristics (and grain-scale phenomena), the real size particles were used (
Figure 10
Model set-up for numerical simulations of direct shear test.

Here, the sensitivity analysis performed in section 4 was repeated for the direct shear test. In the beginning, three tests with different initial void ratios were carried out. Similar to the triaxial tests, the void ratio was from
Figure 11
Internal friction angle

Figure 12
Volumetric strain

A clear, horizontal shear zone appeared at mid-height of the dense and the medium-dense samples (Figs 13a, b and 14a, b). The height of the shear zone, based on the sphere rotations, was uniform along both specimens and was approximately equal to
Figure 13
Front view of the specimen at the final state for different initial void ratios: a)

Figure 14
Distribution of sphere rotations at the final state of the test for different initial void ratios: a)

The influence of the initial vertical load σ0 on macroscopic samples’ behaviour is presented in the next two graphs. The internal friction angle evolution properly corresponded to the experimental results [1] (Fig. 15). The stiffness of the sample increased with the decrease of the vertical load applied to the top wall. Similarly, the global internal peak angle increased and was equal to
Figure 15
Internal friction angle

Figure 16
Volumetric strain

Figure 17
Void ratio

In this section, the main focus is on the behaviour of the granular material inside the localization during the direct shear test. Therefore, the specimen with pronounced horizontal shear zone was taken under study (
Figure 18
Distribution of sphere rotations at the final state of the test for different vertical load: a) σ0 = 50 kPa, b) σ0 = 200 kPa and c) σ0 = 500 kPa (

This kind of test was chosen due to the simple, linear and well-known localization – in other tests (although it is in our future goals), the behaviour can be disturbed by more complex stress fields.
During the test, a series of particle behaviour and characteristics, like particle displacements, particle rotations, void ratio, coordination number, forces on spheres and moments on spheres, were calculated in horizontal layers of height 5 ×
In our research, depending on the case, we assumed three approaches to identify and predict the shear zone location. For particles’ characteristics which are neutral (approximately equal to 0) at the beginning of the test, e.g. particle displacements or moments on spheres, the localization is considered as detectable when the parameter reaches 5% of the final state value. In the displacement fluctuations graph and the force chains map, the shear zone was predicted visually. In other cases, where the investigated parameter along the specimen height is unequal to 0, e.g. void ratio or stresses, we assumed that the localization is pronounced when the parameter value in the shear zone is 5% higher than in the rest of the sample. Five percent of the increment between the initial and final values was used. The 5% criterion was used by Skarżyński et al. [55] to determine the width of localization. Error function (ERF), being a special function of a sigmoid shape, was applied there. However, 5% was chosen arbitrarily; it allows us to directly compare different parameters without catching some statistical fluctuations. In the beginning, the geometrical phenomena in the shear zone were taken under consideration. The particle displacements are presented in figures 19 and 20. The plots were obtained by calculating the difference vector (
Figure 19
Distribution of horizontal sphere displacement

Figure 20
Distribution of vertical sphere displacement

The evolution of sphere rotations in the pre-peak state of the test is demonstrated in Fig. 21. The curves correspond to a mean particle rotation angle computed in layers after certain shear displacement. During the test, the incremental growth of particle rotations was observed in localization. Outside the shear zone, the particles were nearly motionless. Clear shear zone initiation was observed at
Figure 21
Distribution of sphere rotations

The void ratio in the central vertical cross section of the specimen was also analysed as the localization predictor. As presented in Fig. 22, the sample void ratio, along the normalized height, at the beginning of the test was approximately equal to
Figure 22
Distribution of void ratio

The evolution of the coordination number in the shear box is demonstrated in Fig. 23. The shear zone location could be predicted after
Figure 23
Distribution of coordination number

Figure 24 presents the evolution of the displacement fluctuations in the specimen in the pre-peak phase. The graphs were obtained by drawing the displacement vector reduced by an average displacement (
Figure 24
Evolution of displacements fluctuations (

Besides the geometrical phenomena, the evolution of the forces and moments was analysed in the pre-peak phase.
In Fig. 25, the evolution of the normal force in the entire specimen is presented. The red lines denote forces above the mean values (the line thickness corresponds to the normal force value). It can be seen that firstly, the main forces appear at the top-left and bottom-right parts of the specimen. The granular media is mobilized just in those parts (Fig. 25a–d). The diagonal forces are visible for
Figure 25
Force chain distribution in the entire specimen for: a)

At first, the mean values of the force acting on particles, in each layer, were calculated along the height of the specimen. In Fig. 26, the horizontal forces, averaged in cells, are presented. Along with shearing, the growth of the horizontal forces outside the shear zone is observed. A transparent recess in
Figure 26
Distribution of the normal forces

Figure 27
Distribution of the normal forces

Moreover, the maximal normal forces, in each layer, in both directions were studied as the localization predictors (Figs 28 and 29). In both cases, the shear zone future location could be found slightly after the beginning of the test (
Figure 28
Distribution of the maximal normal forces

Figure 29
Distribution of the maximal normal forces

The last characteristics, investigated as a predictor, were the resultant moment acting on spheres (Fig. 30). These were calculated from Eqns 4 and 5. Moments were correlated with a vertical gradient of the grain's rotation (negative and positive values corresponded to decrease and increase of the rotation, respectively; thus, 0 corresponded to the highest rotation). In this case, the shear zone is located in the region where the moments function changes the sign from positive to negative (moment is equal 0). During shearing, the growth of two bulges on the curve is observed – one of the negative sign below and the other of the positive sign above the specimen mid-height. Therefore, very early prediction of the shear zone location (
Figure 30
Distribution of the resultant moment

To sum up, early shear zone location predictors are shown in Table 2.
Early predictor summation.
Horizontal displacement | 0.75 | 20 × |
Vertical displacement | 0.75 | 20 × |
Rotations | 1.50 | 19 × |
Void ratio | 2.00 | 25 × |
Coordination number | 0.75 | - |
Displacement fluctuations | 1.75 | 6 × |
Normal force | 0.75 | - |
Normal force | - | - |
Maximal force | 1.00 | - |
Maximal force | 0.75 | 25 × |
Moments | 0.50 | 30 × |
The DEM model can realistically reproduce experimental macroscopic data. The parameters’ influence was in agreement with the laboratory tests. It can show detailed pattern shear zones, since the grain structure of granular media is taken into account. With increasing computer power, more and more complex problems can be studied. In the future, the simulations can replace expensive laboratory tests. However, even nowadays, the discrete approach allows to study in depth the phenomena inside the localization zone. Especially, 3D calculations simulate realistically the behaviour of the granular soil.
The following main conclusions may be listed from DEM simulations of patterns of shear zones:
With geotechnical tests, the macroscopic response (stresses, internal friction angle or volumetric changes) can be calculated and has been found to be in a good agreement with the experimental data. Many of the phenomena inside the localization zone can be observed and carefully studied. This is a huge advantage in contrast to continuum models or laboratory tests. The early predictors for structure safety can be found. The first signals, which showed the formulation of shear zones in direct shear tests, were: moments and forces (maximum or mean). They appeared even at The force (stress) distributions cannot always be used for measuring shear zone thickness. For moments and maximum vertical force, the thickness of localized zone is a bit larger than for parameters based on geometrical phenomena (like displacement, rotation or changes in the void ratio). Usually, it is equal to about 20 × Future studies should be continued on fluctuations in displacement. In spite, that they show the future localization zone rather late (
This paper is the first stage of our research. In future, more cross sections (close to boundaries) will be investigated due to our understanding of the localization shape and formulation. The spheres will be replaced by clumps (with more realistic grain's shape) to catch all possible phenomena. The cohesive material can be also studied and compared with cohesionless sand results. Finally, different tests (e.g. biaxial) will be studied, where location of the shear zone is not known from the beginning of the test and bifurcation can have a place.
Figure 1
![Two spheres in contact with forces and momentum acting on them (
F→n{\vec F_n}
- normal contact force,
F→s{\vec F_s}
– tangential contact force,
M→n{\vec M_n}
- contact moment force and
n→\vec n
- contact normal vector) [48].](https://sciendo-parsed-data-feed.s3.eu-central-1.amazonaws.com/6065b246399980086773678d/j_sgem-2020-0010_fig_001.jpg?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Date=20230202T140241Z&X-Amz-SignedHeaders=host&X-Amz-Expires=18000&X-Amz-Credential=AKIA6AP2G7AKP25APDM2%2F20230202%2Feu-central-1%2Fs3%2Faws4_request&X-Amz-Signature=d43ab0134110e4f41ecfa28d8891f7c3a5a0a9842c185969fe0408fcd9cc4405)
Figure 2
![Mechanical response of (a) tangential (b) normal and (c) rolling contact model laws [45].](https://sciendo-parsed-data-feed.s3.eu-central-1.amazonaws.com/6065b246399980086773678d/j_sgem-2020-0010_fig_002.jpg?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Date=20230202T140241Z&X-Amz-SignedHeaders=host&X-Amz-Expires=18000&X-Amz-Credential=AKIA6AP2G7AKP25APDM2%2F20230202%2Feu-central-1%2Fs3%2Faws4_request&X-Amz-Signature=98db1317cbb7c079592081f08d11643a28d2ff79c85e8cd904782841cc38f7b9)
Figure 3

Figure 4
![Discrete simulations of homogeneous triaxial compression test compared to experiments by Wu [1]: A) vertical normal stress σ1 and B) volumetric strain ɛv versus vertical normal strain ɛ1 from a) numerical results and b) experimental results (e0 = 0.53, d50 = 5.0 mm, σ0 = 50, 200 and 500 kPa).](https://sciendo-parsed-data-feed.s3.eu-central-1.amazonaws.com/6065b246399980086773678d/j_sgem-2020-0010_fig_004.jpg?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Date=20230202T140241Z&X-Amz-SignedHeaders=host&X-Amz-Expires=18000&X-Amz-Credential=AKIA6AP2G7AKP25APDM2%2F20230202%2Feu-central-1%2Fs3%2Faws4_request&X-Amz-Signature=a034c5dedc65301773035696a5fcba90a5834785105b9111c9318f080f7a6909)
Figure 5

Figure 6

Figure 7

Figure 8

Figure 9

Figure 10

Figure 11

Figure 12

Figure 13

Figure 14

Figure 15

Figure 16

Figure 17

Figure 18

Figure 19

Figure 20

Figure 21

Figure 22

Figure 23

Figure 24

Figure 25

Figure 26

Figure 27

Figure 28

Figure 29

Figure 30

Early predictor summation.
Horizontal displacement | 0.75 | 20 × |
Vertical displacement | 0.75 | 20 × |
Rotations | 1.50 | 19 × |
Void ratio | 2.00 | 25 × |
Coordination number | 0.75 | - |
Displacement fluctuations | 1.75 | 6 × |
Normal force | 0.75 | - |
Normal force | - | - |
Maximal force | 1.00 | - |
Maximal force | 0.75 | 25 × |
Moments | 0.50 | 30 × |
Material micro-parameters for discrete simulations.
Modulus of elasticity of grain contact | 300 |
Normal/tangential stiffness ratio of grain contact | 0.3 |
Inter-particle friction angle | 18 |
Rolling stiffness coefficient | 0.7 |
Moment limit coefficient | 0.4 |
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