Optics & Laser Technology 165 (2023) 109629

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Optics and Laser Technology

journal homepage: www.elsevier.com/locate/optlastec

Multi-scale simulation study on the evolution of stress waves and

dislocations in Ti alloy during laser shock peening processing
Cheng Gu a, *, Minghua Su a, Zenghui Tian a, Jianhua Zhao a, b, Yajun Wang a
a
College of Materials Science and Engineering, Chongqing University, Chongqing 400045, China
b
State Key Laboratory of Mechanical Transmission, Chongqing University, Chongqing 400044, China

A R T I C L E I N F O A B S T R A C T

Keywords: This study investigates the effect of laser shock peening (LSP) on the evolution of stress waves and dislocations in
Laser shock peening Ti-6Al-4V alloy by multi-scale simulation. The finite element model on the macroscale and molecular dynamics
Ti-6Al-4V alloy model on the microscale were built, and multi-scale simulations based on the finite element and molecular
Multi-scale simulation
dynamics were performed. Under the high pressure on material induced by LSP, elastic deformation and plastic
Stress wave
Dislocation
deformation are generated. With the increase of stress wave traveling distance, its intensity gradually decays. The
stress wave in the material completely vanishes eventually. The macroscale simulation shows that the average
velocity of the stress wave equals 6.0 km/s and does not change much with the loading pressure. The microscale
simulation shows that the average velocity of the stress wave in single crystal α-Ti is in the range of 7.1~7.8 km/
s. The average velocity of stress wave in polycrystals is always lower than that in the single crystal and has a
trend to decrease with the increase of grain number until a stable value of around 6.0 km/s. Considering the
induced shock pressure, the piston velocity should be below 0.4 km/s to recreate the LSP process. This paper
provides a comprehensive understanding of the effect of LSP on the evolution of stress waves and dislocations
and also provides a new numerical method to further study laser shock peening processing.

1. Introduction generated plane compression waves by an impact of a flyer plate. Jones

Titanium and its alloys have the characteristics of high specific
strength, excellent corrosion resistance, and good biocompatibility,
which makes them suitable for a wide range of applications in aviation,
automotive, and biological field [1-3]. However, most of the titanium
components tend to be subjected to extreme working conditions, which
may cause deformation and even fracture of the products [4,5]. There­
fore, several surface treatment techniques have been conducted to
modify the surface-related properties and enhance the fatigue perfor­
mance of products such as laser shock peening (LSP) [6,7], physical
vapor deposition (PVD) [8], chemical vapor deposition (CVD) [9], etc.
Compared with other technologies, LSP is able to penetrate the
compressive residual stress into the material at the cost of fewer defects
on the treated material surface [10-12]. The compressive residual stress
is effective in improving fatigue properties by delaying the crack initi­
ation and by decelerating the crack propagation rate [13,14]. Kanel
et al. [15] studied the effect of temperature on the mechanical property
of high-purity and commercial-purity titanium and Ti-6Al-2Sn-2Zr-2Cr-
2Mo-Si alloy upon sub-microsecond-scale shock-wave loading, and they
et al. [16] presented a series of experiments probing the martensitic
hexagonal close-packed to simple hexagonal transition in titanium
under shock-loading to peak stresses around 15 GPa. Gurusami et al.
[17] investigated the effect of LSP on the surface integrity of commer­
cially pure titanium and found that laser shock makes the surface of the
sample with an increase in tensile strength, microhardness, surface
roughness, and compressive residual stresses. Jin et al. [18] investigated
the influence of LSP on the microstructure and fatigue behavior of
additive-manufactured Ti-6Al-4V alloy. They found that the run-out
fatigue strength was significantly increased in the LSP-treated sample.
Sun et al. [19] experimentally and numerically investigated the residual
stresses induced by LSP in Ti-17 titanium specimens. Pavan et al. [20]
studied fatigue crack growth in a LSP-treated residual stress field and
developed a linear-elastic finite-element crack growth prediction model.
Petronić et al. [5] applied LSP on Ti alloy surface, with and without a
protective and transparent layer, and found that laser shock can improve
the surface topology and microhardness. In most of the publications, the
effects of LSP on the properties are based on the measurements of the
residual stress and the crack length, and the evolutions of the stress wave

* Corresponding author.
E-mail address: gucheng.90@cqu.edu.cn (C. Gu).

https://doi.org/10.1016/j.optlastec.2023.109629
Received 10 December 2022; Received in revised form 22 April 2023; Accepted 17 May 2023
Available online 23 May 2023
0030-3992/© 2023 Elsevier Ltd. All rights reserved.
C. Gu et al.
Fig. 1. (a) The schematic diagram of the LSP process, (b) the finite element model, (c) the loading profile, and (d) the molecular dynamics model of monocrystalline
titanium processed by the shock wave.
and microstructure during LSP are less studied.
Several numerical studies were performed to investigate residual
stress and plastic strain by using the finite element method [21,22].
Peyre et al. [23] developed an axisymmetric FEM model for calculating
the residual stresses induced by laser shock and found that it was a
rather efficient method to predict the surface modifications induced in
materials. Peyre et al. [24] also studied the influence of the coating on
pressure loading and found that the simulations gave satisfactory
agreement with the experimental residual stress data. Voothaluru et al.
[25,26] developed a 3D finite element model for simulating the LSP
process and performed a study on the effect of multiple laser shocks and
their extent of overlap on the affected depths and the tensile and
compressive residual stresses. Zhou et al. [27] found that the residual
stress and equivalent plastic strain induced by laser shock are sensitive
to mesh size and can be well predicted. Pei et al. [28] applied numerical
simulation to analyze the stress-wave propagation rules in Ti-17 tita­
nium alloy plates with different thicknesses. They found that the thinner
specimen shows a higher reflection frequency of the stress wave and
greater residual stress weakening. Bhamare et al. [21] employed a nu­
merical approach to explore the relation between the processing pa­
rameters and the residual stress distribution. Luo et al. [29] developed a
finite element model to simulate the effects of overlapping rate, laser
spot diameter, and laser power density on the residual stress of Ti-6Al-
4V alloy. Zhang et al. [30] investigated the residual stress field
induced in a thin Ti-6Al-4V alloy plate through numerical simulation
and experiments. It was found that the increasing laser shock pressure
had significant effects on the residual stress field. On the other hand, to
study the dislocation of atoms induced by LSP, Meng et al. [31] used a
molecular dynamics simulation to investigate the propagation of laser
shock waves. Zhou et al. [32] used dislocation dynamics simulation to
investigate laser shock-induced ultra-high strain rate plastic deforma­
tion and employed molecular dynamics to calculate dislocation
mobility. Although studies have been performed on the residual stress
on the macroscale or dislocation on the microscale separately, some
parameters, such as particle velocity, are set based on the assumptions
and it is difficult to investigate the evolutions of stress waves and dis­
locations according to the corresponding parameters of LSP.
This article is to study the effect of LSP on the evolution of stress
2
Optics and Laser Technology 165 (2023) 109629
waves and dislocations in Ti-6Al-4V alloy. The finite element model on
the macroscale and molecular dynamics model on the microscale are
built, and multi-scale simulations based on the finite element model and
molecular dynamics are performed. Based on the established model, we
have investigated the effect of LSP on stress wave propagation and
dislocation evolution.
2. Numerical model of laser shock peening
The schematic diagram of the LSP process is shown in Fig. 1(a).
Before the LSP process, an ablative layer is added on the surface of the
target material as the protection layer to avoid the material being ab­
lated by laser. The ablative layer is then covered with a transparent layer
as the confined overlay to raise the peak pressure of the shock wave and
prolong its action time. During the LSP process, a high-power and short-
duration laser pulse travels through the transparent overlay and irra­
diates onto the surface of the ablative layer. The ablative material is
vaporized, and the high-pressure plasma is generated in an ultra-short
time. According to Fabbro et al. [33], for a given laser intensity,
higher peak pressures are obtained with longer pulse durations in the
range of 0.6–30 ns experimentally. In addition, the action time of high-
pressure plasma lasts two to three times longer than the duration of the
laser pulse. In this study, we have performed LSP experiments with a
laser pulse width of 20 ns. Therefore, we set the duration of the laser
pulse as 20 ns. The duration of amplitude higher than 60 % is around 20
ns and the whole duration of the pressure pulse is around 60 ns as shown
in Fig. 1(c). The extremely rapid expansion of the plasma exerts pressure
on the surface of the target material under the constraint of the confining
layer, resulting in its compression. As a result, the stress wave is induced
and propagates in the target material.
2.1. Finite element model in macroscale
In this study, the material response to laser shock was simulated by
using commercial software Abaqus, which has been used to simulate LSP
[23,24,29,30]. The procedure included the dynamic analysis step and
the following static analysis step. In the dynamic analysis step, Abaqus/
Explicit was utilized, and the dynamic analysis was implemented to
C. Gu et al.
Table 1
Physical and mechanical properties of Ti-6Al-4V alloy [30].
Materials ρ (kg/ E ν A B n C
m3) (GPa) (MPa) (MPa)
Ti-6Al- 4500 110 0.342 1098 1092 0.93 0.014
4V
capture the rapid response to the laser shock of the material. In the static
analysis step, the transient results from the dynamic calculation were
input into Abaqus/Standard to perform static calculation and to obtain
the final residual stress distribution in the static equilibrium state.
Finally, the corresponding residual stress induced by several successive
impacts can be obtained.
A 3-D finite element model was established as shown in Fig. 1(b).
The target size was 15 mm × 15 mm × 5 mm and the symmetrical
boundary conditions were used in the model. The element type was
C3D8R. It is known that the finer mesh leads to more accurate results but
needs higher computational costs. Therefore, finer elements of 0.1 mm
at the center and coarser elements of 1 mm at the edge were set as the
mesh. The element length along the z direction was 0.1 mm. The number
of total elements in the model was 288,800. The displacements and
rotations of nodes at the edge of the sample were fully constrained as
shown in Fig. 1(b). The laser local spot was 2.5 mm in diameter. The
shock wave pressure is related to laser power density. According to
Fabbro et al. [33], the peak plasma pressure, P0 , induced by laser can be
calculated by:
√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
α wave. The peak pressure can be calculated by [33]:
P0 = 0.01 ZI0 (1)
2α + 3
where α is the fraction of the internal energy devoted to the thermal
energy, Z is the reduced shock impedance, and I0 is the laser power
density. The duration of the loaded pressure is shown in Fig. 1(c).
The target material was assumed to be elastic–plastic homogeneous
isotropic. Since the strain rate during LSP is very high (106 s− 1), the
Johnson-Cook model is considered in the simulation which can be
expressed as [26,30,34]:
σ = (A + Bεn )(1 + Clnε̇* )[1 − (T * )m ] (2)
ε̇* = ε̇/ε̇0 (3)
T − T0
T* = (4)
Tm − T0
where ε is the equivalent plastic strain, A is the yield stress at the
reference strain rate ε̇0 (106 s− 1), B and exponent n are the strain
hardening effect, C is the strain rate hardening effect, ε̇* is the normal­
ized effective plastic strain rate, ε̇ is the imposed strain rate, T * is the
homologous temperature, T m is the melting point of the material, and T 0
is the room temperature. It should be noted that the temperature effect
in the Johnson-Cook model in this study was neglected since the ablative
layer was sacrificed to protect the target from laser irradiation and the
target could be shielded from laser thermal effects. The parameters of Ti-
6Al-4V alloy are listed in Table. 1 [30]. Due to the reflection and
interaction of the multiple stress wave propagation in the material, the
dynamic solution time in the dynamic step takes much longer than the
action time of the laser shock wave. The dynamic solution time and
static solution time were set to 5000 ns and 1 ms, respectively. After the
static analysis was accomplished, the treated material reached the final
static equilibrium state.
2.2. Molecular dynamics model in microscale
The molecular dynamics simulations were performed to analyze the
evolution of dislocation atoms and dislocation structure, which were
3
Optics and Laser Technology 165 (2023) 109629
carried out by LAMMPS [35]. The molecular dynamic model is shown in
Fig. 1(d). In this study, the assumption was adopted that Ti alloy was
considered as a single crystal α-Ti and a polycrystal α-Ti, respectively.
The single crystal α-Ti had hexagonal close-packed (HCP) lattices and its
lattice constant was about 2.95 Å. The polycrystal α-Ti was established
by using Atomsk software and the Voronoi method [36]. The grain
number was set as 15 with an average grain size of about 6.5 nm, and the
thickness of the grain boundary was in the range of 1~1.5 nm. In both
cases, the dimensions of the initial simulation region were 118 Å × 204
Å × 723 Å, and the total number of atoms was 1,500,000. Non-periodic
boundaries were used in the shock direction (Z direction), while periodic
boundaries were utilized in other directions (X and Y directions). The
interatomic interactions in Ti were defined by an EAM potential [37].
A piston with a particle velocity Up was used to achieve laser shock
on the microscale. The particle velocity should be obtained before
simulation. Based on the propagation process of the shock wave, the
total strain ε can be related to the particle velocity:
ε=
Up dt
(5)
L
where dt is the time interval, and L is the length in shock direction. The
total strain ε induced by laser shock wave can be written as [31]:
( )
2HEL Pmax
ε= − 1 (6)
3λ + 2G HEL
where HEL is the Hugoniot elastic limit, λ is the Lame constant, G is the
shear modulus, and Pmax is the peak pressure induced by the laser shock
( α )12 ( 4E )12
(7)
1
Pmax = 0.01Z2
2α + 3 π R2 τ
where Z is the reduced shock impedance between the target material
and the confining medium, α is the portion of absorbed energy
contributing to the thermal energy of the plasma, E is the laser energy, R
is the radius of the laser spot, and τ is the laser pulse width.
Since the pressure induced by laser shock is related to the particle
velocity, a relatively large range of particle velocity of 0.1~1.5 km/s
was used to recreate the LSP process in this study. In the LSP process, the
shock pressure is around ~GPa level. The relationship between the
shock pressure and the particle velocity will be discussed and the
appropriate particle velocity used for the LSP process will be given. The
procedures of molecular dynamics simulation can be described as fol­
lows: (1) The whole model was relaxed for 10 ps to make the lattices
stable. (2) A particle velocity was loaded on the piston in the direction of
[0001] orientation for 10 ps. Since the boundaries can lead to rebound
shock waves, the loading time of 10 ps was selected to study the evo­
lution of lattice and dislocation before the wavefront spreading to the
boundaries.
The common neighbor analysis (CNA) was used to measure the lat­
tice distortion and the characteristics of defects induced by laser shock
peening, and the cut-off radius can be calculated by [35]:
⎛ √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ ⎞
1 4 + 2B2 ⎠
rhcp
c = ⎝1 + a, B = (c/a)/1.633 (8)
2 3
where a and c are lattice parameters. Since the lattice distortion
generated by different lattice defects is significantly different, the
parameter can be used to distinguish different types of lattice defects.
The dislocation extraction algorithm (DXA) [38] based on the funda­
mental concept of the Burgers circuit was used to recognize dislocations.
The open-source software Ovito [39] was adopted to display the atom
configurations.
C. Gu et al.
Fig. 2. Simulation results of the evolution of stress wave propagation in the 5 mm thick target with time (a) 40 ns, (b) 90 ns, (c) 210 ns, (d) 400 ns, (e) 800 ns, (f) 900
ns, (g) 1100 ns, (h) 1400 ns, (i) 1800 ns, (j) 2000 ns, (k) 5000, and (l) 1.005 ms.
Fig. 3. (a) The profiles of stress waves induced by the pressure of 3 GPa, and (b) comparison of the stress wave profiles induced by the pressure of 3 GPa and 6 GPa.
3. Results and discussion
3.1. Stress wave on the macroscale
When the target material is impacted by laser shock peening, it will
induce a compressive stress wave propagating into the solid target. The
axial stress waves propagate along the direction of the target thickness.
Fig. 2 shows the evolution of stress wave propagation in the 5 mm thick
target induced by the pressure of 6 GPa. The dynamic characteristics of
stress waves at different times can be observed. At the initial stage, the
precursor wave is a planar compressive wave within the whole laser spot
loaded by pressure loading. When t = 200 ns, a release wave is generated
due to the unloading. The release wave and the compressive stress wave
are moving towards the opposite side. At 900 ns, the compressive stress
waves encounter the other surface of the target. And then, the
compressive stress wave is reflected by the free surface and propagates
in the opposite direction. At 1800 ns, the stress wave travels through the
whole section again and goes back to its starting surface. In the mean­
time, with the increase of stress wave traveling distance, its intensity
gradually decays. Therefore, the stress wave in the material completely
vanishes eventually.
Under the high pressure on material induced by laser shock, elastic
deformation and plastic deformation are generated. Therefore, elas­
tic–plastic waves occur in the target. The profiles of stress waves within
4
Optics and Laser Technology 165 (2023) 109629
800 ns induced by shock waves with pressures of 3 GPa was recorded as
shown in Fig. 3(a). It is clear that the intensity of the stress wave
gradually decays with the increase of traveling distance which agrees
with the results in Fig. 2. It is because (1) the energy is dispersed by the
lateral release waves, and (2) the elastic–plastic deformation created by
the stress wave consumes the energy. Due to the speed of the elastic
wave being faster than that of the plastic wave, the profile of stress
waves is characterized by a two-wave structure. The results agree well
with the research by Asay et al. [40,41]. Fig. 3(b) compares the stress
wave profiles induced by the pressure of 3 GPa and 6 GPa. It shows that a
higher loading pressure results in higher dynamic stress. At 400 ns, a
shock front appears at the depth of 2.2 mm in the target. At 800 ns, its
penetrated depth reaches 4.6 mm. Therefore, it can be calculated that
the average velocity of the stress wave is about 6.0 km/s. It can also be
obtained that the velocity of the stress wave does not change much with
the loading pressure. Meanwhile, it is known that the high-pressure
shock leads to elastic and plastic compressive wave propagation in the
material [30]. When the high-pressure shock is unloaded, a release wave
is generated, which travels along the same direction as the previous
compressive wave. And then, the elastic release wave catches the plastic
compressive wave and reduces the amplitude of the plastic wave.
Fig. 4 compares the stress results induced by the pressure of 3 GPa
and 6 GPa. The stress induced by the pressure of 6 GPa is higher than
that of 3 GPa. When the peak pressure induced by the stress wave goes
C. Gu et al. Optics and Laser Technology 165 (2023) 109629

Fig. 4. Comparison of the stress wave contours induced by the pressure of 3 GPa and 6 GPa: (a) 500 ns, (b) 1000 ns, (c) 2000 ns, (d) 5000 ns, and (e) 1.005 ms.

Fig. 5. Velocity profile of different piston particles in single crystal α-Ti when the laser shock loading time is 3 ps, 5 ps, and 7 ps: (a) 0.5 km/s, (b) 1.0 km/s, (c) 1.5
km/s, and (d) velocity profile of different piston particles when the laser shock loading time is 7 ps.

5
C. Gu et al.
Fig. 6. Development of the crystal structure in single crystal α-Ti induced by LSP with different piston particle velocities: (a) 0.5 km/s, (b) 1.0 km/s, and (c) 1.5 km/s.
beyond the dynamic yield strength of the material, the plastic defor­
mation starts to occur at the local impacted zone, and its surrounding
zone is elastically compressed simultaneously. After the pressure
unloading, the surrounding elastically condensed zone tries to get back
to its original state but is held back by the plastic deformation. There­
fore, the plastic strain layer of the target is subjected to compressive
residual stresses, and the region next to this layer is subjected to tensile
residual stresses to maintain equilibrium in the target without external
force. It can be seen in Fig. 4(d) that the residual stress induced by the
pressure of 6 GPa is higher than that of 3 GPa.
3.2. Stress wave and dislocations on the microscale
Substructures such as crystal structure and dislocations induced by
laser shock cannot be obtained from the finite element simulation on the
macroscale. Therefore, molecular dynamics simulations were performed
to analyze the effect of LSP. Molecular dynamics simulation results of
laser shock peening on α-Ti were visualized and analyzed by using Ovito
software. Fig. 5(a-c) show the particle velocity profiles along the Z
[0001] direction in single crystal α-Ti when piston particles are
impacted with speeds of 0.5 km/s, 1.0 km/s, and 1.5 km/s, respectively.
With the extension of shock loading time, the front position of the laser
shock wave moves forward along the Z [0001] direction, indicating that
the laser shock wave moves forward along the loading direction. When
the particle velocity is 0.5 km/s, only elastic waves appear in the profile,
and the piston particle velocity fluctuates around 0.5 km/s as shown in
Fig. 5(a). It is because the impact pressure is lower than the elastic limit.
A similar phenomenon can be observed in Fig. 5(b) when the particle
velocity is 1.0 km/s. However, with a relatively higher velocity, the
piston particle velocity fluctuates more seriously. In the meantime, the
fluctuated velocity may cause the local impact pressure to be higher than
the Hugoniot elastic limit (HEL) of the material. When the particle ve­
locity is 1.5 km/s in Fig. 5(c), the impact pressure exceeds the HEL of the
material, and a double wave structure with the separation of elastic
wave and plastic wave appears in the particle velocity profile. It can be
observed that the moving of the laser shock wave leads to a relatively
higher velocity at the front of the wave.
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Optics and Laser Technology 165 (2023) 109629
Pressure is one of the most important shock wave parameters. The
increase in pressure will increase the density of dislocations. According
to the wavefront at different times, it can be calculated that the average
velocity of the stress wave equals 7.4 km/s, which is higher than 6.0 km/
s obtained in the macroscale simulation while agrees well with the ref­
erences [42,43]. Hao et al. [43] studied the elastic properties of titanium
by the First-principle method and found the elastic sound velocity was
between 6.0 and 7.5 km/s due to the difference in pressure. Mack­
enchery and Dongare [42] performed atomistic shock simulations for
single-crystal titanium and proposed the elastic sound velocity was be­
tween 7.1 and 7.7 km/s. The reason that the average velocity of the
stress wave in the microscale is higher than that obtained in the
macroscale may be that the microscale simulation is performed in single
crystal α-Ti and the stress wave move along [0001] direction. Besides,
according to Hugoniot relations, the loading pressure induced by the
particle velocity can be calculated by:
Pmax = ρUs Up (9)
where ρ is the density of the target material and Us is the velocity of the
stress wave. Therefore, the shock pressures induced by laser shock at Up
of 0.5, 1.0, and 1.5 km/s are 16.7, 33.3, and 50.0 GPa, respectively. The
result shows that increasing shock pressure will also increase the particle
velocity. In this case, the loading pressure can be obtained which can be
used in macroscale simulations conversely. However, it should be noted
that these shock pressures are relatively higher than the shock pressure
induced in the actual LSP process. To explain the reason for the higher
stress wave velocity, we performed similar MD simulations with shock
directions in the other two directions of the HCP structure. The results
show that the average velocity of the stress wave is in the range of
7.1~7.8 km/s. However, these results are still higher than 6.0 km/s. As
mentioned above, the shock pressure in the LSP process is around ~GPa
level. However, the shock pressure induced by laser shock at Up of 1.5
km/s is 50.0 GPa, which is unreachable in the LSP process. Therefore,
considering the induced shock pressure, the piston velocity should be
below 0.4 km/s to recreate the LSP process. The reason that dislocation
atoms start to form when the particle velocity is no less than 1.0 km/s
C. Gu et al.
Fig. 7. Velocity profile of different piston particles in polycrystal α-Ti when the laser shock loading time is 3 ps, 5 ps, and 7 ps: (a) 0.1 km/s, (b) 0.5 km/s, and (c) 1.5
km/s.
(the shock pressure is 33.3 GPa) might be that the microscale simulation
is performed in single crystal α-Ti. Therefore, the stress wave velocity
and the Hugoniot elastic limit are relatively higher than that in the
macroscale simulation.
To observe and compare the particle velocity profile clearly, we plot
the velocity profile of different piston particle velocities in single crystal
α-Ti when the laser shock loading time is 7 ps as shown in Fig. 5(d). It
can be seen that when the local impact pressure is lower than the HEL,
the velocity fluctuates but there is only one elastic wave. However, when
the local impact pressure is higher than the HEL (such as the curves of
1.1, 1.3, and 1.5 km/s), two waves of elastic wave and plastic wave start
to appear. It should be noted that the higher the particle velocity, the
shorter the distance between the elastic front and the plastic front. When
the piston velocity is 0.1 km/s, the shock pressure induced by laser shock
is calculated to be 3.3 GPa.
Fig. 6 shows the crystal structure evolution in single crystal α-Ti
under the effect of LSP. Green atoms represent FCC crystal structure, red
atoms represent HCP crystal structure, and white atoms represent other
crystals with irregular structure. When the particle velocity is 0.5 km/s,
elastic deformation occurs in the crystal structure. The elastic wave front
continues to expand forward with the increase of time. There are also
limited structure transformations that occurred as circled out in Fig. 6(a)
which show the formation of the white atoms with irregular structure. It
indicates that at low particle velocity, vacancy can also be formed. When
the particle velocity is 1.0 km/s, the phase transformation from HCP to
FCC does not occur at the beginning. When the impact loading time is 5
ps, the FCC structure starts to appear at the front of the plastic wave. The
reason is that the fluctuated velocity may cause the local impact pressure
to be higher than the HEL of the material during the expansion of the
laser shock waves. It also should be noted that the phase transformation
not only forms the FCC phase but also causes the formation of the white
atoms with irregular structure as shown in Fig. 6(b1) and (b2). When the
particle velocity is 1.5 km/s in Fig. 6(c), atoms with FCC structure
7
Optics and Laser Technology 165 (2023) 109629
continue to expand forward with the increase of impact loading time.
Dislocation atom density increases with the increase of time. It can be
seen that there are more dislocation atoms in α-Ti when the piston ve­
locity is higher. During the propagation process of the laser shock wave
in α-Ti, dislocations are mainly formed due to the collapse of vacancy
clusters. When the shock pressure exceeds the amplitude of the elastic
wave, the shock wave will act on the surface of α-Ti repeatedly. Su­
persaturated vacancies gather into vacancy clusters under the plastic
deformation caused by laser shock peening, and gradually evolve into
sheet-like vacancy clusters. Due to the instability of sheet-like vacancy
clusters, they are easy to collapse, providing a position for dislocation
nucleation. Atoms are staggered and polarized under the effect of the
shock wave, forming a large number of dislocation nuclei. In addition,
after the nucleation of the dislocation, the dislocation will continue to
expand in the slip plane and develop into a more complex dislocation
structure. Under the continuous effect of the laser shock wave, the shock
wave is repeatedly reflected on the interface of different structures,
resulting in the further development of complex dislocation structure,
and finally, FCC phase and stacking faults (SF) are formed, as shown in
Fig. 6(c). The formation and propagation of dislocations lead to the
transformation of the HCP structure into the FCC structure.
To explain the difference in the stress wave velocity between
macroscale simulation and microscale simulation, we performed MD
simulations in polycrystal α-Ti and the particle velocity profiles along
the Z [0001] direction are shown in Fig. 7. 15 grains were randomly set
in the calculation domain. Similar to the results in Fig. 5, the laser shock
wave moves forward along the loading direction. However, the particle
velocities in polycrystals are much more unstable than that in a single
crystal. When the particle velocity is 0.1 km/s in Fig. 7(a), the particle
velocity fluctuates seriously. When the particle velocity is 0.5 km/s and
1.5 km/s, a double wave structure with the separation of elastic wave
and plastic wave appears in the particle velocity profile. It can be
calculated that the average velocity of the stress wave is about 6.7 km/s,
C. Gu et al. Optics and Laser Technology 165 (2023) 109629

Fig. 8. Development of the crystal structure in polycrystal α-Ti induced by LSP with piston particle velocities of (a) 0.5 km/s and (b) 1.5 km/s.

Fig. 9. Dislocation evolution induced by LSP (a) at the original state of 0 ps, and at different times with piston particle velocities of (b) 0.1 km/s, (c) 0.5 km/s, and (d)
1.5 km/s.

which is still higher than 6.0 km/s obtained in the macroscale simula­
tion. However, the average velocity of the stress wave in polycrystals is
lower than that in a single crystal. At this time, the shock pressures
induced by laser shock at Up of 0.1, 0.5, and 1.5 km/s are 3.0, 15.1, and
45.0 GPa, respectively. It can be obtained that the grain boundary has a
great influence on the propagation of the stress wave.
Fig. 8 shows the crystal structure evolution in polycrystal α-Ti
induced by laser shock with piston particle velocities of 0.5 km/s and
1.5 km/s. Green atoms represent FCC crystal structure, red atoms
represent HCP crystal structure, blue atoms represent BCC crystal
structure, and white atoms represent other crystals with irregular
structure. Compared with the single crystal structure evolution in Fig. 6
(a), polycrystal structure evolution presents a different process when the
piston particle velocity is 0.5 km/s. It can be seen that the phase

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C. Gu et al. Optics and Laser Technology 165 (2023) 109629

Fig. 10. The variation of (a) the number of dislocation segments and (b) total dislocation length caused by impact load at different piston particle velocities with
impact time.

shows that the number of dislocation segments and total dislocation

length produced by piston particle velocity of 0.5 km/s are larger than
those of 0.1 km/s. It is interesting to point out that the strain rate can
affect the changing trend of the number of dislocation atoms induced by
plastic deformation. At 9 ps, when the particle velocity of the piston is
1.5 km/s, the dislocation length caused by laser shock is 83,062 Ȧ. The
dislocation length induced by particle velocity of 1.5 km/s is 87% higher
than that of 0.5 km/s.
It is found in the above study that the average velocity of the stress
wave in a polycrystal, when the grain number is 15, is lower than that in
a single crystal. Therefore, we performed MD simulations with different
grain numbers in the same calculation domain and calculated the cor­
responding average velocity of the stress wave as shown in Fig. 11. It can
be seen that the velocity in a polycrystal is always lower than that in a
single crystal. The average velocity of the stress wave has a trend to
decrease with the increase of grain number until a stable value. When
the grain number is above 30, the velocity of the stress wave reaches the
stable value of around 6.0 km/s which is also the velocity in macroscale
simulation. Based on the above results, it can be obtained that there is a
Fig. 11. The relationship between the average velocity of the stress wave and
the grain number in microscale simulation.
certain threshold for the strengthening effect of LSP. The average ve­
locity of the stress wave is related to the grain size. The initial state of the
Ti alloy affects the evolution of stress waves and dislocations and also
transformation from HCP to FCC occurs as shown in Fig. 8(a). With the
affects the final results after the LSP process.
increase of time, the stress wave front continues to expand forward and
the number of the dislocation atoms continues to increase. It also should
4. Conclusions
be noted that in this case, the nucleation of the dislocation or the slip
starts from the grain boundary. The phase transformation not only forms
In this article, the finite element model on the macroscale and mo­
the FCC phase and BCC phase but also causes the formation of white
lecular dynamics model on the microscale are built to study the effect of
atoms with irregular structures. When the particle velocity is 1.5 km/s in
LSP on the evolution of stress waves and dislocations in Ti-6Al-4V alloy.
Fig. 8(b), the grains are finer compared with the untreated structure.
The main conclusions are as follows:
When the piston velocity is higher, there are more dislocation atoms
formed in the simulation domain.
(1) Under the high pressure on material induced by laser shock,
To observe the evolution of dislocation, we used the dislocation
elastic deformation and plastic deformation are generated. The
extraction algorithm in Ovito software to plot the evolution of disloca­
intensity of the stress wave gradually decays with the increase in
tion structure in polycrystal α-Ti under the effect of LSP as shown in
traveling distance. The macroscale simulation shows that the
Fig. 9. It can be seen that dislocations exist at the grain boundary at the
average velocity of the stress wave equals 6.0 km/s and does not
beginning. With the increase of laser shock loading time, the shock wave
change much with the loading pressure. The stress induced by the
front gradually moves along the impact direction, and the dislocation
pressure of 6 GPa is higher than that of 3 GPa.
structure induced by shock loading continues to expand forward.
(2) In the molecular dynamic simulation results, the moving of the
However, when the particle velocity is 0.1 km/s, the dislocation struc­
laser shock wave leads to a relatively higher velocity at the front
ture does not change much. With the increase of the laser shock load
of the wave. The elastic wave front continues to expand forward
when the particle velocity is 0.5 km/s and 1.5 km/s, the dislocation
with the increase of time. When the piston velocity is higher,
structure density increases.
there are more formed dislocation atoms.
In addition, the dislocation information can be reflected by calcu­
(3) The microscale simulation shows that the average velocity of the
lating the number of dislocation segments and total dislocation length.
stress wave is related to the grain number. The average velocity of
Fig. 10(a) and 10(b) show the variation of the number of dislocation
the stress wave in single crystal α-Ti is in the range of 7.1 ~ 7.8
segments and total dislocation length caused by impact load at different
km/s. The average velocity of stress wave in polycrystals is al­
piston particle velocities with impact time. At the same piston particle
ways lower than that in a single crystal and has a trend to
velocity, both the number of dislocation segments and total dislocation
decrease with the increase of grain number until a stable value.
length induced by laser shock have an increasing trend with time. It

9
C. Gu et al.
When the grain number is above 30, the velocity of the stress
wave reaches the stable value of around 6.0 km/s.
CRediT authorship contribution statement
Cheng Gu: Investigation, Data curation, Writing – original draft.
Minghua Su: Investigation, Data curation, Writing – review & editing.
Zenghui Tian: Investigation, Writing – review & editing. Jianhua
Zhao: Conceptualization, Investigation, Supervision. Yajun Wang:
Writing – review & editing.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Data availability
Data will be made available on request.
Acknowledgments
The authors would like to acknowledge the financial supports from
the National Natural Science Foundation of China (NO. 51875062, NO.
52205336) and the China Postdoctoral Science Foundation (NO.
2021M700567).
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