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An Analytical Model For The Fracture Behavior in Hollow Cylindical Anodes
An Analytical Model For The Fracture Behavior in Hollow Cylindical Anodes
a r t i c l e i n f o a b s t r a c t
Keywords: Silicon cylindrical anodes suffer from chemo-mechanical degradation and unpredictable fracture problems in high
Hollow cylindrical anode performance lithium-ion batteries, which resulting in capacity fade. A new fracture model based on core-shell
Diffusion-induced stress structure is derived in this work, which combines diffusion-induced stress and surface stress, to demonstrate the
Fracture
mechanical behavior including the evolution of diffusion-induced stress and stress intensity factor in the hollow
Crack
cylindrical anode during lithiation and delithiation. By evaluating the evolution of the radial and circumferential
cracks, we find that maximum stress intensity factor for the radial crack is larger than the circumferential crack,
both for internal and external cracks, which indicates that the radial crack is more dangerous than the circumfer-
ential crack for a cylindrical anode. Furthermore, the critical sizes of the hollow cylindrical anode among various
crack configurations are obtained. The radial cracks caused by the hoop stress are found to be more essential in
determining critical size of the electrode. The present work provides the fracture behavior in Si cylindrical anode
during lithiation, which is helpful to the understanding the chemo-mechanical degradation.
1. Introduction encounter shell cracking and core pulverization. Until now, many ef-
forts involved in experimental observations have been made to discover
In the past decade, lithium-ion batteries (LIBs) have become the first the stress evolution and fracture mechanisms in nanostructures during
choice for the power sources of the small portable electronic devices charging and discharging process [14–17]. Furthermore, a number of
[1–3]. Much efforts have been taken to investigate LIBs with high stor- novel theoretical models have also been derived to further explain the
age capacity, high power density and long cyclic stability [4,5]. Ow- mechanisms of stress-induced fracture, which involve many factors such
ing to their high specific surface area and relatively short transport as stress and concentration coupling [18], dislocation stress [19], dif-
pathways, nanostructured-based materials have been widely used as the fusion coefficient [20], negative Poisson’s ratio [21] and phase trans-
structural optimization strategies for the electrode of the LIBs [6,7]. Cur- formation [22–24]. In addition, Wu et al. [25] also proposed a phys-
rently, silicon (Si) materials have become a research hotspot due to low ically rigorous model to illustrate the diffusion and stress within the
discharge potential and high theoretical capacity (4200 mAh g−1 ) [8]. core-shell nanostructure. Note that Feng et al. [26] developed a model
However, Si anode experiences the large diffusion-induced stress (DIS) for the spherical electrode covered with shells including the effects of
caused by volume expansion during the charge and discharge, which surface/interface stress. However, they did not separately discuss the
eventually causes fracture and pulverization of the electrode [9–11]. It stress components in the core and the shell for the cylindrical electrode
should be emphasized that understanding capacity fade due to mechan- and the crack propagation affected by the surface stress. In general, few
ical degradation in Si anode is still an important technological challenge researchers are involved in developing the mechanical behavior of the
to guide the design of the anode materials with good performance. crack nucleation and propagation on the core-shell nanowires. Conse-
Among various products of mitigating DIS, core-shell nanostruc- quently, the fundamental questions of fracture in Si anode materials
tures exhibit impressive capacity and stable electrochemical perfor- still remain open and require in-depth investigation during lithiation.
mance [12,13]. It is proved that the phenomenon of electrode failure in In this work, we aim to develop a fracture model combining DIS and
core-shell nanostructures can be effectively alleviated compared with surface stress in a hollow core-shell cylindrical electrode. By analyzing
their bulk materials. However, although the core-shell nanostructures the stress components of the core-shell materials affected by the surface
buffer the volume expansion through restricting expansion, it may still stress, the stress intensity factors are calculated to describe the fracture
∗
Corresponding author at: School of Energy Science and Engineering, Nanjing Tech University, Nanjing, Jiangsu Province 210000, China.
∗∗
Corresponding author.
E-mail addresses: zhouj@njtech.edu.cn (J. Zhou), cair@njtech.edu.cn (R. Cai).
https://doi.org/10.1016/j.ijmecsci.2019.04.035
Received 15 November 2018; Received in revised form 21 March 2019; Accepted 17 April 2019
Available online 18 April 2019
0020-7403/© 2019 Elsevier Ltd. All rights reserved.
C. Xu, L. Weng and B. Chen et al. International Journal of Mechanical Sciences 157–158 (2019) 87–97
Table 1
Parameters used in the model.
r, 𝜃, z cylindrical coordinates
Ei Young’s modulus of phase “i” (N m−2 )
𝜈i Poisson’s ratio of phase ‘‘i’’
Ωi partial molar volume of the solute in phase ‘‘i’’ (mol m−3 )
𝜎r radial stress (N m−2 )
𝜎𝜃 tangential stress (N m−2 )
𝜎z axial stress (N m−2 )
𝜀r radial strain
Fig. 1. Schematic of the hollow core-shell nanowires.
𝜀𝜃 tangential strain
𝜀z axial strain
u radial displacement (m)
behaviors of the anode. And the effects of surface stress on the stress m axial displacement (m)
intensity factor of the hollow cylindrical anode are elucidated during C(r) solute concentration at radius at any selected time (mol m−3 )
intercalation. Further, the fracture behaviors in response to the hoop C𝛼 equilibrium concentration of solute in 𝛼 phase (mol m−3 )
and axial stresses are discussed separately and the corresponding criti- C𝛽 equilibrium concentration of solute in 𝛽 phase (mol m−3 )
D diffusion coefficient of the solute (m2 s−1 )
cal sizes are derived based on the sharp core-shell interphase approxi-
S Cauchy stress
mation. By analyzing theoretical model, we provide a fracture model of 𝜏 residual surface tension under unrestrained conditions (N m−1 )
the hollow core-shell cylindrical anode during lithiation and lithiation, 𝜆s and 𝜇s surface lame constants (N m−1 )
and shed a light on the structural optimization direction of the anodes I1i and I2i integral constants of phase ‘‘i’’
k axial strain component
in LIBs.
a crack length (m)
W cylindrical wall thickness (m)
2. Basic theory and model K stress intensity factor (MPa m0.5 )
KIC critical SIF for crack propagation of mode I (MPa m0.5 )
2.1. Diffusion-induced stress
By analogy to the thermal stress, many efforts have been developed For a core-shell cylindrical electrode with completely different me-
to the DIS raised in LIBs. The specific core-shell structure as shown in chanical properties, both core and shell phases should have their own
Fig. 1, where ri , ro and R represent the inner, interfacial and outer radii, stress components. Thus, during insertion, for the shell phase in the re-
respectively. Thus, using the analogy between thermal stress and DIS, gion of ro < r < R, we have
the stress and strain relationships in the cylindrical coordinate system
can be written as [27] 𝐸𝛽 Ω𝛽 𝑅 𝐸𝛽 𝐼1𝛽 𝐸𝛽 𝐼2𝛽 𝐸𝛽 𝜈𝛽 𝑘𝛽
𝜎𝛽 = − 𝐶(𝑟)𝑟𝑑𝑟 + − +
3(1 − 𝜈)𝑟2 3 ∫𝑟𝑜 (1 − 2𝜈𝛽 )(1 + 𝜈𝛽 ) (1 + 𝜈𝛽 ) 𝑟2 (1 + 𝜈𝛽 )(1 − 2𝜈𝛽 )
1 [ ] 1 𝑟
88
C. Xu, L. Weng and B. Chen et al. International Journal of Mechanical Sciences 157–158 (2019) 87–97
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C. Xu, L. Weng and B. Chen et al. International Journal of Mechanical Sciences 157–158 (2019) 87–97
Fig. 3. Evolution of the solute concentration and the corresponding stress profiles for a core-shell anode at various charging time: (a) lithium-ion concentration
profiles; (b) radial stress profiles; (c) hoop stress profiles; (d) axial stress profiles.
3.1. A radial crack during intercalation its integrity when the dimensionless crack length reaches 0.5. There-
fore, the dimensionless crack length 𝑎̃ = 0.5 is considered to be the most
The analytical hoop stress at the core phase during intercalation can dangerous case and the resultant SIF can be obtained as
be simplified into
⌢ max 𝐾𝐼ℎmax
0.841
(𝐶𝛽 − 𝐶𝛼 )𝐸Ω 𝐾 𝐼ℎ = √ = √ (23)
𝜎𝜃 𝛼 = 0.214 (20) 𝐸Ω(𝐶𝛽 − 𝐶𝛼 ) 𝑊 ∕3(1 − 𝜈) 𝜋
3(1 − 𝜈)
In light of Griffith criterion, the critical electrode size for the DIS can
Replacing 𝜎 𝜃 𝛼 from Eq. (20) into Eq. (19), the resultant SIF can be
be deduced from Eq. (23), that is
given in the following dimensionless form
( )2
𝑓 (𝑎) 𝐾𝐼𝑐
𝐾̃ 𝐼ℎ = 0.214 √ (21) 𝑅ℎ = 31.81𝜋 (24)
𝐵(𝐶𝛽 − 𝐶𝛼 )
2𝜋𝑎
and where B = E/(1 − 𝜈).
−0.0667𝑎 + 0.0588𝑎2 − 1.28𝑎3 + 6.2𝑎4 − 26.4𝑎5 + 94.1𝑎6 − 336𝑎7 + 1090𝑎8 3.2. A circumferential crack during intercalation
𝑓 (𝑎) =
−0.0133 − 0.125𝑎2 + 0.571𝑎3 − 1.77𝑎4 + 3.16𝑎5 − 2.83𝑎6 + 𝑎7
−2840𝑎9 + 5580𝑎10 − 8030𝑎11 + 8130𝑎12 − 5430𝑎13 + 2140𝑎14 − 377𝑎15 The analytical axial stress at the core phase during intercalation can
+
−0.0133 − 0.125𝑎2 + 0.571𝑎3 − 1.77𝑎4 + 3.16𝑎5 − 2.83𝑎6 + 𝑎7 be simplified into
(22)
(𝐶𝛽 − 𝐶𝛼 )𝐸Ω
𝜎𝑧 𝛼 = 0.33 (25)
√ 3(1 − 𝜈)
where 𝐾̃ 𝐼ℎ = 𝐾𝐼ℎ ∕( 𝑊 (𝐶𝛽 − 𝐶𝛼 )𝐸Ω∕3(1 − 𝜈)), f(a) is derived from in-
Replacing 𝜎 z 𝛼 from Eq. (25) into Eq. (19), the resultant SIF can be
tegration of the Eq. (19).
given in the following dimensionless form
Considering that under the small deformation assumption, the the-
oretical model loses sufficient accuracy when the dimensionless crack 𝑓 (𝑎)
𝐾̃ 𝐼𝑎 = 0.33 √ (26)
length exceeds 0.5. Moreover, the electrode material substantially loses 2𝜋𝑎
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C. Xu, L. Weng and B. Chen et al. International Journal of Mechanical Sciences 157–158 (2019) 87–97
Fig. 4. The effect of positive and negative surface parameters on DIS at charging time t = 3.5 s during intercalation: (a) radial stress profiles; (b) hoop stress profiles;
(c) axial stress profiles.
and for this phenomenon can be interpreted as that since the phase boundary
0.4117𝑎 − 0.2051𝑎2 + 2.389𝑎3 − 6.875𝑎4 + 19.14𝑎5 − 39.66𝑎6 remains stable in present theoretical model, the same boundary position
𝑓 (𝑎) =
0.08333 − 0.02083𝑎 + 0.2381𝑎2 − 0.6316𝑎3 + 1.424𝑎4 − 1.818𝑎5 + 𝑎6 means different stress levels for lithium insertion and delithiation. In
( ) other words, the current boundary position means a greater stress level
79.15𝑎7 − 162.7𝑎8 + 288.9𝑎9 − 387.8𝑎10 + 370.5𝑎11 − 218.9𝑎12 + 60.23𝑎13
+ for delithiation.
0.08333 − 0.02083𝑎 + 0.2381𝑎2 − 0.6316𝑎3 + 1.424𝑎4 − 1.818𝑎5 + 𝑎6 Replacing 𝜎 𝜃 𝛽 from Eq. (30) into Eq. (19), the resultant SIF KIh can
(27) be given in the following dimensionless form
Similar to hoop crack, the most dangerous condition for the circum-
ferential crack during intercalation is set to be a = 0.5. Therefore, the 𝑓 (𝑎)
𝐾̃ 𝐼ℎ = 0.785 √ (31)
resultant SIF in terms of axial stress can be obtained 2𝜋𝑎
⌢ max 𝐾𝐼𝑎
max
0.994
𝐾 𝐼𝑎 = √ = √ (28) and
𝐸Ω(𝐶𝛽 − 𝐶𝛼 ) 𝑊 ∕3(1 − 𝜈) 𝜋
In the light of Griffith criterion, the critical electrode size for the DIS 𝑎(0.23 + 0.125𝑎 + 1.71𝑎2 − 2.35𝑎3 + 6.57𝑎4 − 5.4𝑎5 + 9.89𝑎6 − 6.96𝑎7 )
𝑓 (𝑎) =
can be deduced from Eq. (28), that is 0.0476 + 0.0126𝑎 + 0.166𝑎2 − 0.285𝑎3 + 0.428𝑎4 + 0.353𝑎5 − 1.46𝑎6 + 𝑎7
( )2
𝐾𝐼𝑐 𝑎(50.5𝑎8 + 153𝑎9 − 179𝑎10 − 16.3𝑎11 + 299𝑎12 − 308𝑎13 + 104𝑎14 )
𝑅𝑎 = 22.77𝜋 (29) +
0.0476 + 0.0126𝑎 + 0.166𝑎2 − 0.285𝑎3 + 0.428𝑎4 + 0.353𝑎5 − 1.46𝑎6 + 𝑎7
𝐵(𝐶𝛽 − 𝐶𝛼 )
(32)
3.3. A radial crack during deintercalation
During deintercalation, the hoop stress at the shell phase can be sim- Since the surface flaw lies within the entire shell region and its tip
plified by using the same method is located at the interphase, the dimensionless crack length within the
shell can be determined as the share of the shell in the radius, which
(𝐶𝛽 − 𝐶𝛼 )𝐸Ω
𝜎𝜃 𝛽 = 0.785 (30) is (R-ro):(R-ri) = 1:6. Considering that the peak value of SIF may not
3(1 − 𝜈) stop at the interphase, we set the dimensionless crack length to 0.25
As can be observed in the above formula, the value of hoop stress dif- to ensure that the most dangerous condition is covered in our model.
fers greatly between delithiation and lithium insertion. The main reason Therefore, the resultant SIF according to the external hoop stress can be
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C. Xu, L. Weng and B. Chen et al. International Journal of Mechanical Sciences 157–158 (2019) 87–97
Fig. 5. Effect of positive surface parameters on DIS at charging time t = 3.5 s during intercalation: (a) radial stress profiles; (b) hoop stress profiles; (c) axial stress
profiles.
obtained Also, the surface flaw lies within the entire shell region in this case
⌢ max 𝐾𝐼ℎmax
1.57 and the crack length is known to be a = 0.25. Thus, the resultant SIF
𝐾 𝐼ℎ = √ = √ (33) according to the external axial stress can be obtained
𝐸Ω(𝐶𝛽 − 𝐶𝛼 ) 𝑊 ∕3(1 − 𝜈) 𝜋
⌢ max 𝐾𝐼𝑎max
1.43
In the light of Griffith criterion, the critical electrode size for the DIS 𝐾 𝐼𝑎 = √ = √ (38)
can be deduced from Eq. (33), that is 𝐸Ω(𝐶𝛽 − 𝐶𝛼 ) 𝑊 ∕3(1 − 𝜈) 𝜋
( )2
𝐾𝐼𝑐 In light of Griffith criterion, the critical electrode size for the DIS can
𝑅ℎ = 9.13𝜋 (34)
𝐵(𝐶𝛽 − 𝐶𝛼 ) be deduced from Eq. (38), that is
( )2
3.4. A circumferential crack during deintercalation 𝐾𝐼𝑐
𝑅𝑎 = 11𝜋 (39)
𝐵(𝐶𝛽 − 𝐶𝛼 )
Finally, the axial stress at the shell phase during deintercalation can Here, it is worth noting that Haftbaradaran et al. [34] present a frac-
be simplified into ture analysis of an edge crack in a phase-separating plate, which can be
(𝐶𝛽 − 𝐶𝛼 )𝐸Ω compared with the current analysis of the external circumferential crack
𝜎𝑧 𝛽 = 0.703 (35)
3(1 − 𝜈) in a hollow core-shell cylinder. By using the sharp-interphase model, a
critical width is derived and below which the plate will not rupture.
Replacing 𝜎 z 𝛽 from Eq. (35) into Eq. (19), the resultant SIF can be
Thus, the critical size Hcr can be written as
given in the following dimensionless form
( )2
𝑓 (𝑎) 𝐾𝐼𝑐
𝐾̃ 𝐼𝑎 = 0.703 √ (36) 𝐻𝑐𝑟 =
63.7
(40)
2𝜋𝑎 𝜋 (𝑐̃𝛽 − 𝑐̃𝛼 )𝐵 𝑉̄ 𝐶max
and
where 𝑐̃𝛽 = 𝑐𝛽 ∕𝑐𝑚 𝑎𝑥 , 𝑐̃𝛼 = 𝑐𝛼 ∕𝑐𝑚 𝑎𝑥 and 𝑉̄ = Ω
0.428𝑎 + 0.166𝑎2 + 2.28𝑎3 − 5.37𝑎4 + 15.4𝑎5 − 30.3𝑎6 Note that the critical width Hcr for the plate is equal to the critical
𝑓 (𝑎) =
0.0909 + 0.0172𝑎 + 0.222𝑎2 − 0.583𝑎3 + 1.36𝑎4 − 1.75𝑎5 + 𝑎6 diameter 2𝑅𝑎 in the current analysis. Therefore, the critical size in Eq.
62.9𝑎7 − 138.𝑎8 + 256.𝑎9 − 349.𝑎10 + 340.𝑎11 − 205.𝑎12 + 58.6𝑎13 (40) can be rewritten as
+
0.0909 + 0.0172𝑎 + 0.222𝑎2 − 0.583𝑎3 + 1.36𝑎4 − 1.75𝑎5 + 𝑎6 ( )2
𝐻𝑐𝑟 31.85 𝐾𝐼𝑐
(37) = (41)
2 𝜋 𝐵(𝐶𝛽 − 𝐶𝛼 )
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Fig. 6. Temporal variation of the SIF as the function of the dimension crack size for a hollow core-shell cylindrical electrode: (a) for an internal crack subject to the
hoop stress; (b) for an internal crack subject to the axial stress; (c) for an external crack subject to the hoop stress; (d) for an external crack subject to the axial stress.
It is found that the critical size derived in our analytical model Fig. 3 illustrates the dimensionless concentration distribution pro-
is approximately three times larger than the previous study. This in- files and the corresponding stress files without considering the effect of
dicates that the hollow cylinder is much more resistant to fracture surface stress. As can be observed from Fig. 3(a), concentration profile
than the flat plate based on the sharp-interphase model. Also, the frac- is concave within the core phase under potentiostatic operation during
ture analysis used in the previous model overestimates the elastic en- intercalation. Note that a concentration platform can be seen in the shell
ergy available for crack growth, which is improved in our analytical phase. Fig. 3(b) shows the dimensionless radial stress along the electrode
model. radius. It is shown that as the charging process proceeds, the stress pro-
file decreases accordingly. The main reason for this phenomenon can
be interpreted as the concentration distribution is more uniform with
4. Results and discussion
the charging time increases. In addition, the radial stress near the inner
surface within the hollow electrode turns to a low compressive stress in
4.1. Evolution of concentration and stress
contrast with the tensile stress within the center of solid electrode.
Furthermore, Fig. 3(c) and (d) display the profiles of hoop stress
To examine the theoretical model derived above, DIS and SIF in a
and axial stress. It is shown that the tensile stresses turn to compressive
hollow Si cylinder coated with a thin shell are displayed during in-
stresses in the neat-surface region. Also, consistent with the concentra-
tercalation and deintercalation process. Song et al. [35] developed a
tion distribution, the hoop stress and axial stress are symmetrical within
Si/Ge double-layered nanotube array electrode that exhibit improved
the core phase. Note that the restriction of the shell phase to the core
electrochemical performances over the analogous homogeneous Si sys-
phase is not obvious because the concentration difference between the
tem. Therefore, we set the Ge as the shell material. Here, the mechanical
two phases is zero. However, the effect of shell restriction becomes more
properties of the core and shell phases are listed: for amorphous sili-
seriously with the concentration difference increases, which blocks the
con, Esi = 80 Gpa and 𝜈 si = 0.22, and for lithiated germanium, Ege = 78
fracture of the core phase.
Gpa, 𝜈 ge = 0.22 [35,36]. Considering that Ge (9 × 10− 16 m2 s−1 ) has a
higher lithium ion diffusion coefficient (2 orders of magnitude) than Si
(2.5 × 10− 17 m2 s−1 ), we neglect the diffusion process of the shell phase 4.2. Effects of surface stress on DIS
to simplify the calculation [37,38]. Therefore, the concentration of shell
phase is assumed to remain uniform at each instant of charging time and Next, the effects of surface stress on DIS are investigated. The resid-
is consistent with the boundary concentration Cmax . ual surface tension and surface elastic parameters are set as: 𝜏=0.2N/m,
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C. Xu, L. Weng and B. Chen et al. International Journal of Mechanical Sciences 157–158 (2019) 87–97
Fig. 7. The effect of surface stress on stress intensity factors at various electrode sizes: (a) for an internal crack subject to the hoop stress; (b) for an internal crack
subject to the axial stress; (c) for an external crack subject to the hoop stress; (d) for an external crack subject to the axial stress.
𝜇 s = ∓2.5N/m and 𝜆s = ±7.5N/m. It should be noted that surface param- crack propagation. As to the large pre-existing crack length, the SIFs
eters can be either positive or negative and these values have the same both for hoop stress and axial stress turn to positive and the crack be-
order of magnitude as reported by Miller and Cammarate [29]. Fig. 4 il- gin to propagate. Furthermore, the SIF for the hoop stress is larger than
lustrates the effect of surface parameters on DIS. As can be seen, positive the SIF for the axial stress while the axial stress is much larger than
surface parameters decrease the DIS, and negative surface parameters the hoop stress. This phenomenon can be interpreted as the radial crack
increase the DIS. Fig. 5 shows the DIS affected by the positive surface is more destructive than the circumferential crack to the hollow cylin-
stress among various outer radius during intercalation. The effect of sur- drical electrode. Note that the SIF reaches the maximum value at the
face stress on the DIS is highly dependent on the size of the electrode dimensionless crack length close to 0.6 and such peak value could be
and is more significant when the radius of the electrode shrinks down destructive to the hollow core-shell electrode.
to 25 nm. For radial stress, the surface tension introduces tensile radial Fig. 6(c) and (d) plot the normalized SIF corresponding the hoop
stress at the inner surface and compressive radial stress at the outer sur- stress and axial stress, respectively, for an external crack during dein-
face. This is because the effect of surface tension always points to the tercalation. Owing to the large tensile stress arises in the shell phase,
center of curvature circle. In addition, due to the smaller radius of cur- the SIF raises rapidly within the shell phase, reaches the peak value,
vature, the effect of surface stress on the inner surface is more significant and then descends with increasing crack length within the core phase.
than on the outer surface. This phenomenon is more apparent in the early stages of the delithi-
Furthermore, for hoop and axial stress, the surface stress reduces the ation process due to the large differences in stress levels. In Fig. 6(c)
stress level throughout the electrode. In general, the introduction of the and (d), it can be seen that for an initial crack length d0 which exceeds
positive surface stress decreases the maximum stress level within the the fracture toughness of the medium, the crack will begin to propagate
electrode and effectively prevents the electrode from fracture when the instantaneously and reach a stable crack length dI , where the fracture
electrode size is reduced. toughness of the medium is achieved again. Note that the normalized
SIF decreases with the increasing time in this case, which indicates the
4.3. Dimensionless stress intensity factor fact that the crack within the hollow cylindrical electrode under poten-
tiostatic operation only propagate at the beginning of the discharging
Fig. 6(a) and (b), respectively, show the dimensionless SIF corre- (charging) time.
sponding to the hoop stress and axial stress for an internal crack during Furthermore, comparing the dimensionless SIFs between the radial
intercalation. For a small crack which the dimensionless crack length crack and circumferential crack, it can be observed that the maxi-
below to 0.2, the SIF is less than zero which means the resistance to mum SIF for the radial crack is much larger than maximum SIF for
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Fig. 8. The dimensionless critical size obtained for various crack configurations. 5. Conclusion
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