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www.elsevier.com/locate/commatsci

3D-structure under dynamic loading

a,*

V. Romanova , R. Balokhonov a, P. Makarov a, S. Schmauder b, E. Soppa b

a

Institute of Strength Physics and Materials Science, SB RAS, pr.Academicheskii 2/1, Tomsk 634021, Russia

b

Staatliche Materialpr€ufungsanstalt (MPA), University of Stuttgart, Pfaﬀenwaldring 32, 70569 Stuttgart, Germany

Abstract

From the meso-mechanical point of view, the internal structure of a material considerably inﬂuences its plastic

deformation pattern at the meso-scale level. 2D calculations have shown that the consideration of an internal structure

in an explicit form allows us to describe some experimentally observed phenomena, such as plastic strain localisation,

material fragmentation, shear and rotation of grain conglomerates, etc. Real structural eﬀects are three-dimensional by

nature and in many cases can not be simulated in the framework of a 2D model. It is, therefore, a challenge to perform

3D-modelling for meso-volume behaviour under loading, taking into account material internal structure, and to in-

vestigate the phenomena caused by structural eﬀects. In this paper, a special routine to generate a 3D heterogeneous

structure is proposed. To calculate a 3D polycrystalline test-piece under plane shock wave as an example, we solve a

dynamic problem and obtain numerical solutions using the ﬁnite-diﬀerence method. The results of 3D simulations are

analysed and compared with those for a 2D set.

2003 Elsevier B.V. All rights reserved.

[8], can give information on the deformation ﬁelds

From the viewpoint of modern mechanics and inside inhomogeneous metallic materials, the ma-

physics of solids [1–6], the internal structure of a jority of the experimental methods of in situ in-

material under deformation exerts a predominat- vestigations of plastically deformed materials are

ing inﬂuence on the elastic–plastic behaviour at the mostly reduced to surface observations [1–3,5,7].

meso-scale level. Experimental and theoretical in- In this connection, a numerical simulation in-

vestigations [1–7] indicate a key role of internal cluding the consideration of an internal structure

heterogeneity for the development of stress con- in an explicit form shows promise for studying

centrations and plastic strain localisations under plastic deformation patterns in the bulk of hetero-

loading. geneous media.

The main idea is to introduce an internal

*

Corresponding author. Tel.: +7-3822-286876; fax: +7-3822- structure into the material region for which the

259576. calculation is performed by prescribing appro-

E-mail address: varvara@ms.tsc.ru (V. Romanova). priate physical properties to computational cells

0927-0256/$ - see front matter 2003 Elsevier B.V. All rights reserved.

doi:10.1016/j.commatsci.2003.08.009

V. Romanova et al. / Computational Materials Science 28 (2003) 518–528 519

corresponding to diﬀerent structural elements. The 3D numerical results are analysed and compared

term ‘‘computational cells’’ refers to the elements to those calculated with the 2D model.

of a discretized computational area whose geo-

metrical parameters depend on a numerical method

to be applied as the next step in calculating re- 2. Computer simulation of artiﬁcial 3D-structures

sponse of this structure to loading. The choice of

the numerical technique is mainly dictated by the The design of a 3D-structure ﬁlling a ﬁnite

problem to be solved and the material properties. volume with irregularly shaped elements without

For instance, the method of movable cellular au- gaps and overlapping is a topical problem of

tomata (MCA) [9] is mostly useful in calculating modern computational mechanics. Over the recent

brittle and granular media, while elastic–plastic years, several techniques for computer simulation

behaviour under dynamic and quasi-static loading of heterogeneous structures have been developed,

is successfully calculated by grid methods such as including the Monte Carlo Potts models [13], ver-

the ﬁnite-element method (FEM) [10], ﬁnite- tex tracking [14], front tracking [15], Voronoi tes-

diﬀerence approximation (FDA) [11], variational sellation [16], cellular automata [17] and phase-ﬁeld

[12] and other techniques. approaches [18]. Some of them use a geometrical

Except for the simplest geometrical shape (e.g. procedure to generate irregular structures [14–17]

spherical), the explicit calculations of an internal and others are based on certain physical principles

structure have been mainly performed in a 2D and thermo-dynamic formulations [13,18]. All of

formulation. This fact has been attributed to both these were originally applied in two dimensions to

the extra complexity of the 3D mechanical prob- simulate a polycrystalline structure ﬁlling a ﬁnite

lem and the requirements to power characteristics area and their main goal was to obtain reasonable

of computing facilities, more stringent in view of conclusions regarding the kinetic and topological

complex 3D models. Note that the 2D-simulation aspects of a 2D grain growth. Although in a few

of heterogeneous structures has given a consider- recent works some of these methods were success-

able impetus to describing and understanding fully applied to the 3D case, realisation of these

some elasto-plastic phenomena [1,3–6] not ad- techniques in three dimensions is for the most part

dressed before, such as local stress concentrations a non-trivial task calling for optimisation of com-

and relaxations, plastic strain localisations, etc., putational algorithms, since the memory and pro-

even though the 3D eﬀects were beyond this study. cessing time requirements needed to perform the

With the availability of increasingly more powerful simulation increase dramatically with the number

hardware, it has recently become feasible to extend of spatial dimensions.

this structural approach to the three-dimensional In this section, we develop an approach to de-

case. sign a 3D-structure whose mechanical behaviour

In this connection, the subject of this paper is to will be further numerically calculated. Note that it

design a computer algorithm to generate an arti- is aimed at describing an artiﬁcial rather than real

ﬁcial 3D-structure and to calculate a 3D poly- microstructure. The algorithm of ﬁlling a ﬁnite

crystalline test-piece subjected to deformation in a 3D-volume with artiﬁcial structural elements is

plane shock wave as an example. A simple ap- based on a simple geometrical procedure outlined

proach we developed to design artiﬁcial 3D- below.

structures is given in Section 2 for a general case. A In the general case, the design of an artiﬁcial

procedure for designing polycrystalline structures 3D-structure includes the following steps.

is presented as an example. Mathematical formu- Setting the geometrical parameters and dis-

lation of the three-dimensional problem of dy- cretizing the volume to be ﬁlled with structural

namic loading is given in Section 3. In Section 4, elements.

the elasto-plastic behaviour of the artiﬁcial poly- As the ﬁrst step, the volume to be ﬁlled with

crystalline structure under dynamic loading is structural elements is discretized and three-di-

calculated by the ﬁnite-diﬀerence method [11]. The mensional coordinates are deﬁned for each discrete

520 V. Romanova et al. / Computational Materials Science 28 (2003) 518–528

the task of simulating its mechanical behaviour, Finally, the volume under consideration is ﬁlled

the volume geometry is deﬁned from the condi- with the structural elements in a step-by-step

tions of an appropriate mechanical problem and fashion controlled by the following algorithm. At

the discretization parameters are dictated by the each step in the processing time, the volumes sur-

numerical method to be further applied. In general rounding the nucleating centres are incremented

case, an arbitrarily-shaped test-piece can be descr- by preset values in accordance with the law of

itized by a regular or irregular computational grid growth. In the general case, the form of the law as

and then ﬁlled with structural elements. well as the increments controlling the growth rate

Assigning the nucleation centres and deﬁning can vary for the diﬀerent structural elements.

the law controlling the structural element growth. After the volumes of structural elements have

Initially, each cell of the discretized volume is been incremented, for each computational cell

assigned a so-called structural index (SI), which with a zero SI so far belonging to none of the

reﬂects that this point belongs to a certain struc- structural elements it is checked whether its coor-

tural element. All points at this stage possess the dinates fall within any of the volumes. If so, the

same SI equal to zero, which implies an initial cell is considered to belong to this structural ele-

homogeneity throughout the volume. At the next ment and its SI is assigned an appropriate value

step, some cells are assigned speciﬁc structural diﬀerent from zero. Otherwise it retains the zero SI

indices diﬀerent from zero. In such a way, they are and is checked again at the next step of the pro-

treated as nucleating centres (NCs) of new struc- cessing time. Such a procedure is repeated until the

tural elements. volume fraction of the growing structural elements

Generally, the law of NCs distribution over the has reached the preset magnitude. The case of

discrete cells could be derived from the analysis of 100% ﬁlling means that there are no cells with a

experimental data. For instance, when a poly- zero SI in the computational volume.

crystalline structure is to be designed for a speciﬁc As an example let us consider the outlined ap-

material, the law of NCs distribution over the bulk proach as applied to an idealized case of designing

could be based on the analysis of statistical data an artiﬁcial polycrystalline structure. The test-

on distribution of the impurities that act as crys- piece under ﬁlling was taken as a right-angled

tallization centres in melting. When simulating volume discretized by a regular grid. NCs of dif-

some composite structures, the law can be ob- ferent sorts were randomly distributed over the

tained from the experimental investigation of dis- volume using the random number generator

tribution of inclusions over the resulting material, commonly used in programming. The appropriate

provided that the initial relation between volume nodes were assigned structural indices randomly

fractions of the inclusions and the matrix pro- varied from 1 to the number of NCs. For the sake

ducing remains the same during the material of simplicity, it was assumed that the growth of all

manufacturing process. structural elements obeyed the same law, accord-

In the same way, a law controlling the growth of ing to which each volume surrounding appropriate

structural elements can be derived from the ex- nucleating centre increments as spherically-

perimental evidence. This does not imply that we shaped, and the growth rate was assumed to be

calculate or just simulate the process of building a uniform as well.

structure based on the physical or thermo-dynam- The radius of the ith structural element takes an

ical laws, but rather develop an algorithmic pro- increment dri so that Rinþ1 ¼ Rni þ dri , where Rni and

cedure from the analysis of a real structure for an Rnþ1

i are the radii at the n and the (n þ 1)th time

artiﬁcial structure to be designed with the similar steps, respectively. The grid cells with the zero SI

topological characteristics. Note that each kind of are sequentially checked for ﬁlling the ith volume.

structure requires a special consideration since it is The condition for the jth cell to belong to the ith

obviously not possible to develop a uniﬁed law structural element in the case under consideration

suitable to design a structure of any sort. takes the form

V. Romanova et al. / Computational Materials Science 28 (2003) 518–528 521

2 2 2 Table 1

ðXj Xi Þ þ ðYj Yi Þ þ ðZj Zi Þ 6 R2i ; ð1Þ

Characteristics of the artiﬁcial 3D-structures presented in Fig. 1

where Xj , Yj , Zj and Xi , Yi , Zi are the coordinates of Figure 1a 1b

the jth cell and the ith nucleating centre, corre-

Grid size 100 · 50 · 50 100 · 100 · 100

spondingly. At each step in time, j varies from 1 to Number of NCs 100 300

the number of NCs and for every its value the Number of NCs sorts 42 95

index j runs over all cells with the zero SI. The

structural index of the jth cell takes the same value

as that of the ith structural element, provided that

the cell satisﬁes Eq. (1).

Presented in Fig. 1 are the artiﬁcial structures

generated by means of the sited procedure under

diﬀerent initial conditions. The input parameters

for designing these structures are given in Table 1.

It should be noted that the resulting structural

elements deviate widely from a spherical shape

despite the fact that all of them were grown in the

same manner and at the same rate. Such an ir-

regularity mainly resulted from the non-uniform

distribution of the nucleating centres over the ini-

tial volume.

The grain size frequency counts corresponding

to the structures of 100 and 300 grains are plotted in

Fig. 2 as a function of the normalized grain size

V g =hV g i, where V g is the actual grain volume and

the angle brackets denote the average grain volume.

The grain size distributions are closely approxi-

mated by a log-normal ﬁt similar to those obtained

Fig. 2. Grain-size distribution in 3D-simulations of artiﬁcial

from 3D grain-growth models described elsewhere

polycrystalline structures. Histogram and log-normal ﬁt corre-

[18]. A comparison of the calculated distributions sponding to Fig. 1a (solid-line), log-normal ﬁt corresponding to

with the experimental data for steel [19] indicates a Fig. 1b (broken line), and experimental data for steel (marked

reasonable qualitative agreement as well. by ‘‘+’’) [18].

522 V. Romanova et al. / Computational Materials Science 28 (2003) 518–528

pﬃﬃﬃ Sij Sij ¼ Y0 ; ð9Þ

sional problem of dynamic loading 2

where Y0 is the material yield point. Under plastic

tion retains its continuity at the meso- and macro-

yielding, the deviatoric stresses are corrected by

scale levels, we apply mathematical tools and a

multiplying by the term pﬃﬃ3YS0 S .

numerical method of continuum mechanics [11]. A ij ij

The parameter k in (6) has the meaning of the

system of diﬀerential equations in terms of baro-

power of plastic deformation energy

tropic medium includes the equation of continuity

3l 1

V_ k ¼ 2 Sij e_ij e_kk dij : ð10Þ

Ui;i ¼ 0 ð2Þ Y0 3

V

the equation of motion k 0 under elastic deformation, and k > 0, pro-

vided that Eq. (9) is fulﬁlled.

qU_ i ¼ rij;j ; ð3Þ The system of Eqs. (2)–(10) was numerically

and the expression for stress tensor components solved by the ﬁnite diﬀerence method [11,20] for a

cubic discretized grid. The partial diﬀerential

rij ¼ P dij þ Sij ; ð4Þ equations are discretized in 3D space and time, so

where i ¼ 1, 2, 3, j ¼ 1, 2, 3; Ui ¼ x_ i , Ui and xi are that coordinates xi and velocities Ui correspond to

the velocity vector components and Cartesian co- the nodes, while the stress and strain tensor com-

ordinates, respectively; V ¼ qq0 is the relative vol- ponents, volume and density are related to the

ume, and q0 and q are the reference and current cells. The node velocities and strain rate tensor

densities. The upper dot denotes a time derivative. components are calculated at an intermediate time

The pressure was deﬁned from the barotropic with the n þ 1=2 index, and the remaining values

equation are deﬁned at the n; n þ 1; . . . time indices.

2 3 To dump oscillations behind the shock wave

q q q front caused by the numerical method itself, we

P ¼A 1 þB 1 þC 1 :

q0 q0 q0 add artiﬁcial viscosity terms to the stress tensor

ð5Þ components

The deviatoric stresses are given by the Prandtl– rij ¼ ðP þ QÞdij þ ðSij þ qij Þ; ð11Þ

Reuss model for elasto-plastic media !

1 V_

_S þ kSij ¼ 2l e_ij 1 e_kk dij ; ð6Þ

qij ¼ l1 e_ij

3V

dij þ l1 e_ij dij ; ð12Þ

ij

3

8

where l is the shear modulus. The strain rate < 0; V_ =V P 0;

tensor is Q¼ 2

: C0 q h VV_ _

þ C Cl qh VV ; V_ =V < 0:

1

e_ij ¼ ðUi;j þ Uj;i Þ: ð7Þ

2 ð13Þ

To eliminate an increase in stress due to rigid

Here l1 ¼ a1 q0 Cl h=V ; C0 , C and a1 are the mod-

rotations of medium elements, we deﬁne deviatoric elling parameters; Cl is the sound velocity; h is the

stresses through the Jaumann derivative minimum space between the computational grid

S_ ij ¼ S_ ij Sik xjk Sjk xik ; ð8Þ nodes. Note, that under the ﬁnite-diﬀerence ap-

proximation rij , Sij and P correspond to the n þ 1

where xij ¼ 12 ðUi;j Uj;i Þ is the material spin ten- time index and Q and qij are calculated from the

sor. n þ 1=2 step in time.

The plastic behaviour is controlled by the von The 3D calculation has been performed for a

Mises yield criterion, according to which polycrystalline aluminium test-piece under a plane

V. Romanova et al. / Computational Materials Science 28 (2003) 518–528 523

Fig. 3. Schematic illustration of the ﬂyer-plate test and the polycrystalline volume. Arrow points to an enlarged 3D computational

grid.

shown in Figs. 1(a) and 3. Diﬀerently-coloured Ui ðx1 ; x2 ; 0; tÞ ¼ Ui ðx1 ; x2 ; h3 ; tÞ

grains were distinguished by their yield stresses:

¼ Ui ðx1 ; 0; x3 ; tÞ

0:15 ðNph 2iÞ

Y0i ¼ hY0 i þ hY0 i ; ð14Þ ¼ Ui ðx1 ; h2 ; x3 ; tÞ

Nph

¼ Ui ð0; x2 ; x3 ; tÞ ¼ 0 ð15Þ

where hY0 i is the average dynamic yield point, Nph

is the number of NCs sorts, and index i varies from where i ¼ 2, 3; h1 , h2 and h3 are the test-piece

1 to Nph . Referring to the structure image, the lengths along the x1 , x2 and x3 directions, respec-

darker the grain colour, the lower its yield stress. tively.

The structure parameters is given in Table 1. At t ¼ 0, a shock wave front was speciﬁed at the

Material constants and modelling parameters are surface x1 ¼ 0 as a jump in the normal component

presented in Table 2. The spatial step of the ref- U1 of the velocity vector. Under further calcula-

erence computational grid was 5 · 104 cm along tion, the amplitude of U1 at the surface nodes was

all three dimensions. kept constant to avoid the unloading eﬀects:

Considering the plane shock wave, we disre-

U1 ð0; x2 ; x3 ; tÞ ¼ V0 ; ð16Þ

garded the unloading waves from consideration to

be able to arrive from the side surfaces of the where V0 ¼ 500 m/s.

target. Referring to Fig. 3, the boundary condi- On the surfaces x2 ¼ 0, x2 ¼ h2 , x3 ¼ 0 and

tions were given in the form x3 ¼ h3 the component U1 of the velocity vector

was deﬁned from a ﬁnite-diﬀerence approximation

of the equation of motion as suggested in [11] for a

Table 2

boundary ﬁxed along x2 and x3 directions, whereas

Material and modelling parameters

tangential components U2 and U3 on these surfaces

Parameter Value Parameter Value were equal to 0.

q0 , g/cm 3

2.7 hY0 i, Gpa 0.346 It should be marked that the boundary condi-

l, GPa 27.7 Cl , cm/ls 0.634 tions in such a form are realistic, provided that the

A, GPa 76.5 C 0.5 unloading waves propagating from the target sides

B, GPa 165.9 C0 2 do not reach the volume under study during the

C, GPa 42.8 a1 0.037

calculation time.

524 V. Romanova et al. / Computational Materials Science 28 (2003) 518–528

sponds to the inﬁnitely long columnar grains ori-

In our earlier works [6,21–23], we have made ented in the x3 direction.

2D numerical simulations of the elasto-plastic be- The velocity vector deviation from the ﬁelds

haviour of a polycrystalline material subjected calculated for a homogeneous medium are de-

to high-rate deformation in weak shock waves. picted in Fig. 4. These vector ﬁelds indicate a de-

Structural characteristics such as grain size and viation of the particle motion from a rectilinear

shape as well as loading conditions, including motion in the direction of wave propagation. It is

the shock wave amplitude and the geometry of the evident, the deviation of particle motion from a

ﬂyer-plate––target arrangement, were varied in the rectilinear trajectory is caused by the diﬀerence in

calculations to comprehensively investigate their the yielding characteristics of adjacent grains.

eﬀects on elasto-plastic behaviour. The results al- As the ﬁgures show, the 2D and 3D vector ﬁelds

lowed us to reveal some intriguing phenomena of are qualitatively comparable if not identical to a

plastic strain localisation and development, at- certain extent, whereas a quantitative comparison

tributed to both structural heterogeneity and spe- demonstrates some diﬀerences. The ‘‘vortices’’

ciﬁc stress–strain state realized due to compression mainly develop near the triple point zones of

in a plane shock wave. grains markedly diﬀering in their yield character-

Though intuition suggests that the results ob- istics. However, in the 3D simulation the velocity

tained in [6,21–23] could be at least qualitatively vectors within the volume have three non-zero

extended to the 3D-case, providing similar pat- components as distinct from the 2D case of plane

terns of elasto-plastic deformation in the bulk of strain when U3 is equal to 0. That is why the plane

material, additional calculations are required to projections of the velocity vectors in the 3D sim-

prove or disprove this assumption and delineate ulation are shorter than those in the 2D model. In

the frames of its validity. So this paper is projected other words, under the plane strain conditions the

to give the beginning of a series of computational ability of the material particles to deviate from the

studies devoted to investigations of stress–strain direction of wave propagation is conﬁned within

features in 2D and 3D formulations. the only plane. In the 3D simulation the additional

To begin with, we have performed simulations degrees of freedom can apparently result in a de-

for the polycrystalline test-piece (Fig. 1a) subjected velopment of structural-accommodation modes

to deformation in the plane shock wave as sche- other than those evolving under the plane strain.

matically illustrated in Fig. 3. The deformation images in Fig. 4 indicate that

Note that in the 3D case, along with the com- the resulting patterns of plastic strain localisation

plexity of the computational procedure, visualisa- are quite similar qualitatively. The plastic strain

tion and analysis of the calculation results also localises mainly along the interfaces oriented in the

become more diﬃcult. Due to its heterogeneity, direction of maximum tangential stresses. The

every layer of the test-piece exhibits an individual plastic strain gradients are more pronounced near

stress–strain pattern that, in addition, evolves in the boundaries between the grains exhibiting a

time. In this section we, therefore, give only two high diﬀerence in their yield characteristics. It is

representative illustrations of deformation pat- worth noting that all the bands of localised de-

terns and velocity vector ﬁelds on cutting-planes formation displayed in the images as lighter lines

oriented perpendicular (Figs. 4 and 5) and parallel border darker zones indicating lower strain. The

(Fig. 6) to the shock wave front, with the conclu- development of plastic deformation along the

sions drawn for the general case. boundaries with higher ability to yielding results in

Fig. 4 shows the results of a 3D-calculation unloading and stress relaxation in the adjacent

compared with those obtained in 2D-modelling of sub-boundary zones of neighbouring grains.

plane strain conditions. The grain structure in the A 3D simulation proved to be a useful tool for

2D model is identical to that in the cross-section investigating the deformation modes developing in

shown for the 3D model. Note, however, that in a cross-section parallel to the shock wave front,

V. Romanova et al. / Computational Materials Science 28 (2003) 518–528 525

Fig. 4. Simulations of polycrystal behaviour under the plane shock wave in three (left) and two (right) dimensional sets: deviation of

velocity vectors from those obtained for a homogeneous medium (three upper rows) and equivalent plastic strains (lower plots) in the

cross-section x3 ¼ 0:0075 cm (refer to the schematic in Fig. 3). Times, ls: t1 ¼ 0:014, t2 ¼ 0:028, t3 ¼ 0:042, and t4 ¼ 0:056.

526 V. Romanova et al. / Computational Materials Science 28 (2003) 518–528

responding to diﬀerent moments of time. The av-

erage value of the stresses behind the front is equal

to hY0 i (see Table 2) and deviation from this value

to about 15% corresponds to the yield points

preset by Eq. (14). Presented in Fig. 6 are the ve-

Fig. 5. 3D-simulation of polycrystal behaviour under a plane locity vector ﬁelds and plastic deformation pattern

shock wave: evolution of equivalent stresses plotted as projec- in the cross-section parallel to the shock wave

tions on the x1 x2 -plane; time, ls: t1 ¼ 0:028, t2 ¼ 0:035, and front.

t3 ¼ 0:042.

Considering Figs. 5 and 6 together we can make

the following conclusions. At the beginning of the

which was impossible in the 2D formulation of the plastic front (see Figs. 5 and 6, t1 ) the deviation of

problem. Plotted in Fig. 5 as projections on x1 x2 - velocity vectors from the direction of wave prop-

Fig. 6. 3D-simulation of polycrystal behaviour under a plane shock wave: deviation of velocity vectors from those obtained for a

homogeneous medium and equivalent plastic strains in the cross-section x1 ¼ 0:02 cm (marked by dashed line in Fig. 5); t1 , t2 and t3 are

the same as those in Fig. 5.

V. Romanova et al. / Computational Materials Science 28 (2003) 518–528 527

agation manifests itself at ﬁrst near the grain tions. Thus, with this paper we plan to start a set

boundaries. As plastic front passes through the of computational studies devoted to investigations

cross-section (Figs. 5 and 6, t2 ) the velocity ﬁeld of stress–strain features in the case of a 3D het-

indicates the higher the grain deformability, the erogeneous structure under diﬀerent types of

stronger the non-uniform motion it is involved loading.

into. A correlation between the stress-proﬁle and

velocity ﬁeld corresponding to t3 shows that the

non-uniform motion is mainly exhibited in the

area of stress gradients that becomes practically Acknowledgements

uniform in the region of stress plateau behind the

front. This fact agrees with the earlier assumption Support of the Deutscher Akademischer Aust-

[21] that the stress–strain gradients in a shock auschdienst (DAAD) through the project

wave front are a primary reason for origination of A0206390/REF.325 is gratefully acknowledged.

bands of localised plastic deformation.

As in the previous case of a cutting-plane ori-

ented parallel to the wave direction, the plastic

deformation pattern presented in Fig. 6 by the References

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