Cheng Huang1,2, Yin Yao1,2, Shaohua Chen1,2. 1. Institute of Advanced Structure Technology, Beijing Institute of Technology, Beijing 100081, China. 2. Beijing Key Laboratory of Lightweight Multifunctional Composite Materials and Structures, Beijing Institute of Technology, Beijing 100081, China.
Abstract
A recently synthesized FCC/HCP nano-laminated dual-phase (NLDP) CoCrFeMnNi high entropy alloy (HEA) exhibits excellent strength-ductility synergy. However, the underlying strengthening mechanisms of such a novel material is far from being understood. In this work, large-scale atomistic simulations of in-plane tension of the NLDP HEA are carried out in order to explore the HCP phase volume fraction-dependent strengthening. It is found that the dual-phase (DP) structure can significantly enhance the strength of the material, and the strength shows apparent phase volume fraction dependence. The yield stress increases monotonously with the increase of phase volume fraction, resulting from the increased inhibition effect of interphase boundary (IPB) on the nucleation of partial dislocations in the FCC lamella. There exists a critical phase volume fraction, where the flow stress is the largest. The mechanisms for the volume fraction-dependent flow stress include volume fraction-dependent phase strengthening effect, volume fraction-dependent IPB strengthening effect, and volume fraction-dependent IPB softening effect, that is, IPB migration and dislocation nucleation from the dislocation-IPB reaction sites. This work can provide a fundamental understanding for the physical mechanisms of strengthening effects in face-centered cubic HEAs with a nanoscale NLDP structure.
A recently synthesized FCC/HCP nano-laminated dual-phase (NLDP) CoCrFeMnNi high entropy alloy (HEA) exhibits excellent strength-ductility synergy. However, the underlying strengthening mechanisms of such a novel material is far from being understood. In this work, large-scale atomistic simulations of in-plane tension of the NLDP HEA are carried out in order to explore the HCP phase volume fraction-dependent strengthening. It is found that the dual-phase (DP) structure can significantly enhance the strength of the material, and the strength shows apparent phase volume fraction dependence. The yield stress increases monotonously with the increase of phase volume fraction, resulting from the increased inhibition effect of interphase boundary (IPB) on the nucleation of partial dislocations in the FCC lamella. There exists a critical phase volume fraction, where the flow stress is the largest. The mechanisms for the volume fraction-dependent flow stress include volume fraction-dependent phase strengthening effect, volume fraction-dependent IPB strengthening effect, and volume fraction-dependent IPB softening effect, that is, IPB migration and dislocation nucleation from the dislocation-IPB reaction sites. This work can provide a fundamental understanding for the physical mechanisms of strengthening effects in face-centered cubic HEAs with a nanoscale NLDP structure.
The rapid development
of modern industry has put forward higher
requirements for the comprehensive performance of engineering metals.
Many effective strategies have been proposed for improving the performance
of engineering metals, such as microstructure optimization design[1−4] and alloying methods,[5−7] among which the alloying strategy commonly based
on a single primary element has tended to be the bottleneck of performance.
At the beginning of this century, a kind of novel alloying strategy
based on several primary elements was proposed, which broke the limitations
of traditional methods.[8,9] The novel alloys are generally
named as high/medium entropy alloys (HEAs/MEAs) because of their high
configurational entropy, which often form compositionally complex
solid solutions instead of intermetallic compounds.[10−12] In the past
years, HEAs have attracted more attention and interest due to their
excellent properties and performances, especially mechanical properties,[13−15] such as superior strength and hardness,[16−18] outstanding
fracture toughness and ductility,[19,20] and remarkable
resistance to friction and wear.[21]The mechanical properties of HEAs can be obviously affected by
their components, solid solution phases, and multiscale microstructures.[22] For example, adding oxygen atoms into a HEA
can form ordered oxygen complexes, which can significantly strengthen
and toughen the material.[23] Replacing manganese
atoms in CoCrFeMnNi HEA with palladium atoms can considerably increase
the difference in atomic size and decrease the homogeneity, which
is an effective route to increase the yield strength of HEAs without
loss of strain hardening and tensile ductility.[24] A short range order structure is observed in CoCrNi MEA
and has been found to give rise to both higher stacking fault energy
and hardness.[18] Introduction of nanoprecipitates
into an MEA has been proven to improve both the strength and ductility
of the material.[25] The nanoprecipitates
can not only hinder the movement of dislocations, but also modulate
the process of FCC to BCC phase transformation, which are responsible
for the strengthening and toughening.In addition to the abovementioned
strengthening and toughening
strategies, the recently reported dual-phase (DP) structure can make
HEAs reach good strength–ductility synergy.[26−28] For instance,
the synthesized Fe50Mn30Co10Cr10 HEA exhibits a DP structure with ∼28% HCP phase and
∼72% FCC matrix phase,[29] which leads
to an apparent increase of both tensile strength and ductility. Similarly,
the Co20Cr20Fe40–Mn20Ni HEAs with x = 0–20% with a DP structure are designed.[30] The volume fraction of HCP phase can be tailored
by varying Ni content. For instance, when x = 6,
the volume fraction of HCP phase is 6%. The obtained DP HEA exhibits
higher ultimate tensile strength as well as strain-hardening ability
compared to the equi-atomic CoCrFeMnNi HEA. The as-cast Fe67Co8.25Cr8.25Ni8.25Mn8.25 HEA is composed of FCC and BCC phases, and the FCC phase can transform
into a martensitic BCC phase under external loading. Except for the
high ultimate tensile strength, the DP HEA exhibits high strain-hardening
ability with a rate of 4.1.[31] In addition,
the DP structure can also be introduced into equi-atomic CoCrFeMnNi
HEA by high-pressure processing 32. Depressurization from 54.1 GPa
yields a volume fraction of HCP phase of 56.2% at ambient conditions,
while depressurization from 28.6 GPa yields a volume fraction of HCP
phase of 34.1% at ambient conditions.The aforementioned DP
structure is a kind of microstructure where
different phases are distributed in different grains. Recently, another
kind of DP structure that contains nano-laminated FCC and HCP phases
is reported. Load-driven formation of nano-laminated DP (NLDP) HEA
is achieved, and the ultimate tensile strength and uniform elongation
are largely improved compared with single-phase HEA.[33] A Cantor-like Cr20Mn6Fe34Co34Ni6 alloy has a NLDP structure with a minimum
lamella thickness of only several nano-meters, and the strain hardening
is greatly increased with assistance of a transformation-induced plasticity
effect.[34] The route of mechanically induced
FCC to HCP transformation in CrCoNi MEA can also reach the NLDP structure,
and the atomic stacking between adjacent FCC and HCP lamellas is (111)FCC//(0001)HCP.[27,35] When under
plastic deformation, the NLDP HEA undergoes transformation of HCP,
nano-twinned NLDP, and nano-twinned FCC, which makes great contributions
to strength and toughness. A similar NLDP structure is also found
in CoCrFeMnNi HEA. Zhao et al.[36] prepared
the DP HEA through swaging, followed by quasi-static compression or
dynamic deformation in shear. The propagation of nucleated stacking
faults and deformation twins generates high-deformation regions, which
can reorganize into hexagonal packets, that is, NLDP structure.To date, most of the studies have been performed with experiments
and first-principles calculations, and there has been little information
about the mechanical details of deformation and strengthening from
these research studies.[37] It is well known
that molecular dynamics (MD) simulations can bridge the gap between
macro-scale mechanical properties and underlying physical mechanisms.[38−41] In this work, large-scale MD simulations are adopted to gain insights
into the phase volume fraction-dependent strengthening mechanisms
of the NLDP HEAs.
Atomistic Simulation Approach
An experimental
sample[34] of the polycrystalline
(PC) NLDP HEA with coherent interphase boundaries (IPBs) is shown
in Figure a. Correspondingly,
a representative PCNLDP HEA atomistic model with a random solid solution
(RSS) structure[42] is constructed in Figure b, where the atoms
in the upper row of pictures with five different colors represent
five elements, and the atoms in the lower row of pictures are colored
with green for the FCC structure, red for the HCP structure, and white
for the disordered structure. It should be noted that considering
the limitation of computing ability of MD simulation, we therefore
simplify the numerical model to nanoscale PC, which would not affect
our main purpose of studying the effect of volume fraction of nanoscale
phases on the deformation of the HEA. The calculated lattice constant
of FCC phase is a = 3.595 Å, and those of HCP
phase are a = 2.544 Å and c = 4.143 Å, respectively, consistent with the experimental values.[32] The relationships of lattice orientation between
the two phases are set according to the experimental observations.[33,34] Each sample includes four grains with a mean grain size of 20 nm.
The lattice orientation of grain 1 is x//[1̅11̅]FCC//[0001]HCP, y//[110]FCC//[12̅10]HCP, and z//[1̅12]FCC//[101̅0]HCP, that is, following the Shoji-Nishiyama
orientation relationship.[43] Grains 2, 3,
and 4 are obtained by rotating grain 1 about the x axis from the z axis by 30°, 60°, and
90° clockwise, which renders all grain boundaries to be high
angles. This treatment is commonly used in atomistic simulations.[1,2,44] The dimension of each sample
is 22.4, 40, and 40 nm in x, y,
and z directions. To study the effect of HCP phase
volume fraction (f), NLDP samples with f = 0, 16.67, 33.33, 50, 66.67, 83.33, and 100% are constructed by
changing the layer thicknesses of FCC and HCP phases.
Figure 1
Simplified numerical
model for atomistic simulations of in-plane
tension of PCNLDP HEA, where the atoms in the upper row of pictures
with five different colors represent five different elements (Co,
Cr, Fe, Mn, and Ni), and the atoms in the upper row of pictures are
colored with green for the FCC structure, red for the HCP structure,
and white for the disordered structure.
Simplified numerical
model for atomistic simulations of in-plane
tension of PCNLDP HEA, where the atoms in the upper row of pictures
with five different colors represent five different elements (Co,
Cr, Fe, Mn, and Ni), and the atoms in the upper row of pictures are
colored with green for the FCC structure, red for the HCP structure,
and white for the disordered structure.MD simulations are performed with LAMMPS,[45] and the well-validated MEAM potential[46] is used. This potential has been widely adopted
in describing the
physical and mechanical properties of the FCC-phased CoCrFeMnNi alloy
system[47,48] and is also used in FCC/HCP DP CoCrFeMnNi
alloy systems.[26,49,50] In addition, to further verify the reliability of the potential
function, we calculate the lattice constant, cohesive energy, elastic
properties, and stacking fault energy of the HCP-phased CoCrFeMnNi
HEA by means of MD simulations and compare the results with those
of first-principles calculations (see Supporting Information for more details). The atomistic models are first
optimized by the conjugate gradient algorithm and then annealed at
600 K for reaching the thermodynamic steady state. The annealed samples
are finally tensioned along the y direction, that
is, in-plane tension, with a strain rate of 0.5/ns and a temperature
of 300 K under an NPT ensemble. Nanoscale deformation analysis is
carried out with OVITO,[51] in which dislocation
extraction algorithm (DXA)[52] and polyhedral
template matching[53] methods are included.
Results and Discussion
Tensile Mechanical Responses
The
tensile mechanical responses for the PCNLDP HEAs with various HCP
phase volume fractions are shown in Figure , and those of the single stable FCC and
meta-stable HCP phases are also given for comparison. Figure a gives the stress–strain
curves. When the loading is applied, the tensile stress is different
for different samples at certain strain during the whole elastic and
plastic regions, exhibiting remarkable phase volume fraction dependence
of mechanical properties. On the other hand, each curve undergoes
elastic yielding and shows plastic flow behaviors. The tensile stresses
for PCNLDP HEAs during the yielding and plastic flow stages are much
higher than those of pure FCC single-phase PC HEA, indicating the
DP strengthening effect.
Figure 2
Tensile mechanical responses of the PCNLDP HEAs
with different
phase volume fractions. (a) Stress–strain (σ–ε)
curves, (b) Young’s modulus, (c) yield stress and yield strain,
and (d) flow stress.
Tensile mechanical responses of the PCNLDP HEAs
with different
phase volume fractions. (a) Stress–strain (σ–ε)
curves, (b) Young’s modulus, (c) yield stress and yield strain,
and (d) flow stress.The Young’s modulus, taking the slope of
the stress–strain
curve within a strain range of 0–1%, of the PCNLDP HEAs versus
phase volume fraction is shown in Figure b. The Young’s moduli of FCC and HCP
phases are denoted as EFCC and EHCP, and the volume fraction of HCP phase is
marked as f. Then, Young’s modulus of the
PCNLDP HEAs, E, can be described with the rule of
mixture asEq implies a linear
relationship between Young’s modulus of the PCNLDP HEAs and
the phase volume fraction and can fit well with the obtained MD results.
Thus, Young’s modulus of the PCNLDP HEAs decreases linearly
with the increase of volume fraction of HCP phase.The yielding
behavior of metallic materials is the result of nucleation
of dislocations in the interior of grains. Thus, the yield stress
can also be regarded as the stress needed for dislocation nucleation. Figure c plots the yield
stress as a function of HCP phase volume fraction. It can be seen
that both the yield stress and yield strain increase with the increase
of phase volume fraction, indicating a phase volume fraction-dependent
yield stress strengthening.In order to intuitively reveal the
sensitivity of flow stress of
the PCNLDP HEA samples to phase volume fraction, we calculate the
mean of flow stress for each sample by taking the average of stress
between ε = 6 and 10%, noting that in this stage, plastic flow
takes place in all samples. Figure d shows the variation of flow stress of the PCNLDP
HEAs with f, and those of the single-phase FCC and
HCP HEAs are also presented for comparison. The flow stresses of the
PCNLDP HEAs are obviously higher than those of the stable FCC phase,
indicating a remarkable phase strengthening effect. The variation
of flow stress of the PCNLDP HEA with the volume fraction does not
show a monotonous relationship, which is totally different from that
of the nucleation stress. The latter is only related to the nucleation
of partial dislocations in the FCC lamella, while the former could
be related to the complicated dislocation activities in both FCC and
HCP lamellas, as well as the IPBs.
Dislocation Nucleation in FCC Lamella
Figure shows the
nucleation of Shockley partial dislocations in the PCNLDP HEAs with
different volume fractions of HCP phase. For all the samples, Shockley
partial dislocations, associated with stacking faults, primarily nucleate
from the random high angle grain boundaries of FCC phase, while the
HCP phase has not yet yielded. With the increase of the volume fraction,
that is, the decrease of the thickness of FCC lamella, the effective
distance between the nucleation sites and the IPB decreases, leading
to the delay of emergence of partial dislocations. It is generally
accepted that the possibility of dislocation nucleation in nano-structured
materials would be affected by the distance between the nucleation
sites and the obstacles such as twin boundaries, PBs, grain boundaries,
dislocation walls, and so on.[54−56] The required critical shearing
stress τs to emit a partial dislocation iswhere G, b, γ, and λ are the shear modulus of a material,
the magnitude of the Burger vector of the Shockley partial dislocation,
the stacking fault energy, and the distance between the nucleation
site and the obstacle, respectively. Here, λ is regarded as
the thickness of the FCC lamella since dislocations first nucleate
within the FCC lamella, which is also written as λ = f L. Then, according to the Schmid’s
law τ = Mσ, where M is
the Schmid’s factor, the critical tensile stress σs can be obtained. For the HEA, G = 83.76
GPa, b = 0.14676 nm, γ = 0.24 J/m2, and M = 0.392. Thus, a theoretical prediction
of volume fraction-dependent stress for dislocation nucleation can
be obtained, as shown in Figure f. The relationships between the nucleation stress
and volume fraction of HCP phase obtained through MD simulations and
classical dislocation theory show the same trend, indicating that
IPB and HCP volume fractions are responsible for the volume fraction-dependent
stress for dislocation nucleation.
Figure 4
Interaction between glide
dislocations and coherent IPB. (a–e)
Atomic snapshots of the interaction process. (f) Enlarged view of
the square region in (c). (g) Schematic diagram for the IPB migration
induced by the interaction.
Figure 3
Nucleation of dislocations in the PCNLDP
HEAs. (a–e) Perspective
view of nucleation of partial dislocations in the FCC lamella. In
the figures, the blue atoms in the lower layer represent HCP nano-lamella,
the red atoms in the upper layers denote nucleated stacking faults,
the atoms colored with white represent grain boundaries and dislocation
cores, and the atoms with a perfect FCC lattice in the upper layer
are deleted for clarity. The Shockley partial dislocations are colored
with green lines. (f) Critical stress for nucleation of Shockley partial
dislocation as a function of phase volume fraction.
Nucleation of dislocations in the PCNLDP
HEAs. (a–e) Perspective
view of nucleation of partial dislocations in the FCC lamella. In
the figures, the blue atoms in the lower layer represent HCP nano-lamella,
the red atoms in the upper layers denote nucleated stacking faults,
the atoms colored with white represent grain boundaries and dislocation
cores, and the atoms with a perfect FCC lattice in the upper layer
are deleted for clarity. The Shockley partial dislocations are colored
with green lines. (f) Critical stress for nucleation of Shockley partial
dislocation as a function of phase volume fraction.
Dislocation–IPB Interaction
To clarify the underlying mechanisms for the DP strengthening effect
on flow stress (Figure d), it is essential to clarify the plastic deformation in the NCNLDP
HEAs. The plastic deformation in the NCNLDP structure should be mediated
by the coherent IPB. Thus, we first shed light on the interaction
mechanism between the glide dislocations and the coherent IPB. Figure presents the local structure evolution in a NCNLDP HEA. Dislocations
and stacking faults first nucleate in the FCC lamella from the random
high angle grain boundary and then glide toward the IPB (Figure a). Due to the difference
in physical properties and crystallographic relationships between
the two phases, the dislocations in the FCC lamella are blocked by
the coherent IPB (Figure b). Unlike a nano-twinned structure, the dislocations in the
NLDP structure cannot directly cut across the IPB and transmit into
the lower HCP lamella. With further straining, the blocked dislocations
are absorbed into the coherent IPB (Figure c,f), where dislocations can easily glide
to leave room for subsequent absorption. Then, the glide of partial
dislocations drives the migration of initially coherent IPB, leaving
steps in the IPB (Figure d,e). The migration of coherent interfaces or boundaries is
generally thought of as a kind of deformation mode that softens a
material.[57]Figure g gives the schematic diagram for the dislocation–IPB
interaction and the associated IPB migration.Interaction between glide
dislocations and coherent IPB. (a–e)
Atomic snapshots of the interaction process. (f) Enlarged view of
the square region in (c). (g) Schematic diagram for the IPB migration
induced by the interaction.
DP Strengthening Mechanism
Introduction
of HCP phase and coherent IPB leads to significant enhancement of
strength of the CoCrFeMnNi HEA (Figure ). To reveal the underlying mechanism for the DP strengthening
effect, we shown in Figure the comparative study on the plastic behaviors of a PCNLDP
HEA sample and the FCC single-phased sample. The left column of Figure a is the deformation
of the FCC single-phased sample, where it can be seen that Shockley
partial dislocations and stacking faults can move in the grains, which
is only confined by the random high angle grain boundaries. The deformation
in the PCNLDP sample is quite different (the right column of Figure a). The dislocations
and stacking faults nucleate first in the FCC phase from the random
high angle grain boundaries, and the amount of crystal defects in
the HCP lamella is much less than that in the FCC lamella. It means
that HCP lamellas are harder domains in the PCNLDP HEAs, which can
lead to a phase strengthening effect. Moreover, the movements of dislocations
in the FCC lamella are heavily confined by the IPBs due to the fact
of nanoscale PB spacing (ε = 5% in Figure a), which results in an apparent IPB strengthening.
As emphasized in Figure , the blocked dislocations react with the coherent IPB, resulting
in the migration of coherent IPB, which can in turn act as sources
for dislocation nucleation (ε = 6% in Figure a). The deformation twins and dislocations
nucleate and propagate in the HCP lamella from the sources (ε
= 6–10%). The deformation twins are mainly 10–11>
nano-twins,
and the dislocations include both basal 0001> and nonbasal 10–11>
slips along 1/3<1–210>, <1–100>, and 1/3<1–100>
slip directions, which are consistent with the previous experiment.[58] The IPB migration and dislocation nucleation
from the reaction sites are softening factors for the strength of
the material.
Figure 5
Comparative plastic deformations in PCNLDP and FCC single-phased
HEAs. (a) Crystal defects evolutions in the two samples at different
strains. (b) Variation of difference in stress between the two samples
during deformation. (c) Variations of atomic fractions of FCC-structured,
HCP-structured, and disordered atoms with applied strain in the two
samples.
Comparative plastic deformations in PCNLDP and FCC single-phased
HEAs. (a) Crystal defects evolutions in the two samples at different
strains. (b) Variation of difference in stress between the two samples
during deformation. (c) Variations of atomic fractions of FCC-structured,
HCP-structured, and disordered atoms with applied strain in the two
samples.The abovementioned analysis on the deformation
of the two samples
indicates that the strength of the NLDP HEA is modulated by both strengthening
effects, that is, phase strengthening and IPB strengthening and softening
effects, that is, IPB migration and dislocation nucleation from the
reaction sites. We show in Figure b the variation of difference in stress between the
two samples during deformation where obvious strengthening and softening
effects are confined. In addition, the stacking faults and phase transformations
in FCC phase are recognized as double-layered and multilayered HCP-structured
atoms, the stacking faults and phase transformations in HCP phase
are recognized as double-layered and multilayered FCC-structured atoms,
and the dislocation cores and amorphizations in both phases are recognized
as disordered atoms. Thus, we compute the variations of atomic fractions
of FCC-structured, HCP-structured, and disordered atoms with applied
strain in the two samples for further comparison of the deformation,
as shown in Figure c. The dotted lines donate variations of atomic fractions in the
FCC-phased sample. The rapid decrease of FCC-structured atoms corresponds
to the severe plastic deformation in the FCC-phased sample. The solid
lines are the variations in the NLDP sample. Neither the increase
in FCC-structured atoms nor the decrease in HCP-structured atoms is
very significant, indicating that the DP structure has an obvious
suppression effect on plastic deformation of the CoCrFeMnNi alloy.
In short, the DP strengthening mechanisms include phase strengthening
and IPB strengthening, while the softening effects due to IPB migration
and dislocation nucleation from the reaction sites should not be ignored.
Volume Fraction-Dependent Strengthening Mechanism
Since the dimensions of the simulated samples are constant, the
increase of HCP phase volume fraction can lead to the increase in
thickness of HCP-phased lamella and the decrease in thickness of FCC-phased
lamella. While the variations of thickness of the lamellas can significantly
affect the plastic deformation of materials, it is essential to comparatively
study the plastic deformation in all the NLDP samples for illustrating
the phase volume fraction-dependent strengthening mechanisms. Figure gives the snapshots
of the micro-defects in the materials at a strain of 10%. With the
increase of HCP phase volume fraction, the confinement effect on the
movements of dislocations and stacking faults and transition from
FCC to HCP phase in the FCC layer is becoming more and more obvious.
It is generally accepted that the flow stress of nano-laminated materials
will increase with the decrease of lamella thickness when subjected
to in-plane loading.[44] It means that increasing
the HCP phase volume fraction can result in the increased IPB strengthening
effect on the FCC layer. Meanwhile, the interactions between dislocations
and IPBs become less frequent due to the less active dislocation behaviors
in the thinner FCC layer. As previously mentioned, the migration of
IPB originates from the accumulation of dislocations at the IPB. As
a result, the migration of IPB becomes more unapparent, indicating
that increasing the HCP phase volume fraction can lead to a decreased
softening effect due to IPB migration.
Figure 6
Comparative plastic deformations
in the PCNLDP HEAs with various
HCP phase volume fractions.
Comparative plastic deformations
in the PCNLDP HEAs with various
HCP phase volume fractions.To clearly show the phase volume fraction-dependent
softening effect
induced by IPB migration, we define a IPB-affected zone (phase boundary-affected
zone, PBAZ) that contains an atomic layer with 2 nm thickness on both
sides of the IPB and count the length of dislocation lines in the
PBAZ. Figure shows
the length of dislocation lines in the PBAZ as a function of phase
volume fraction at a strain of 10%. Obviously, higher volume fraction
can lead to fewer IPB dislocations and thus lower displacement of
migration of IPB, that is, decreased softening effect due to IPB migration.
Figure 7
Length
of dislocation lines in the phase boundary-affected zone
(PBAZ) versus phase volume fraction at a strain of 10%. The insets
are two representative snapshots of dislocation microstructures in
the PBAZ of the NLDP with phase volume fractions of 16.667 and 83.333%,
respectively. The dislocations are detected by DXA.
Length
of dislocation lines in the phase boundary-affected zone
(PBAZ) versus phase volume fraction at a strain of 10%. The insets
are two representative snapshots of dislocation microstructures in
the PBAZ of the NLDP with phase volume fractions of 16.667 and 83.333%,
respectively. The dislocations are detected by DXA.Increasing HCP phase volume fraction increases
the thickness of
the HCP layer, which can also affect the plastic behaviors in the
HCP layer. It can be seen from Figure that more deformation twins and dislocations emit
from the PB and propagate in the HCP layer. As illustrated in Figure , the nucleation
of deformation twins and dislocations from the sites of dislocation–IPB
interaction is a kind of softening factor in the strength of the material.
Thus, the higher the phase volume fraction, the higher the softening
effect by defect nucleation.As mentioned above, the boundary
of deformation twin, stacking
fault, and phase transformation in FCC phase are recognized as one-layered,
double-layered, and multilayered HCP-structured atoms, those in HCP
phase are recognized as one-layered, double-layered, and multilayered
FCC-structured atoms, and dislocation cores and amorphizations in
both phases are recognized as disordered atoms. Thus, we compute the
variations of normalized atomic fractions of FCC-structured, HCP-structured,
and disordered atoms with applied strain for further comparative study
of plastic deformations in the NLDP with different phase volume fractions,
as shown in Figure . For the deformation of NLDP with a smaller phase volume fraction,
the normalized number of FCC-structured atoms decreases quickly, while
the normalized number of HCP-structured atoms increases rapidly, which
indicates that the plasticity of FCC layer dominates the plastic deformation
of the NLDP with smaller phase volume fraction. On the contrary, for
the deformation of NLDP with larger phase volume fraction, the normalized
number of FCC-structured atoms decreases slowly (f = 0.6667), and even increases slightly (f = 0.8333),
while the normalized number of HCP-structured atoms decreases slightly,
which emphasizes the plasticity of the HCP layer in the deformation
of the NLDP with a larger phase volume fraction. In addition, the
normalized number of disordered atoms increases with the increase
of phase volume fraction (Figure c), which is the result of increased dislocation–IPB
interaction and local amorphization.
Figure 8
Variations of normalized numbers of FCC-structured,
HCP-structured,
and disordered atoms with strain.
Variations of normalized numbers of FCC-structured,
HCP-structured,
and disordered atoms with strain.The flow stress of the DP HEA can be described
by the rule of mixture,[26] that iswhere σHCP and σFCC are the mean flow stress of pure FCC phase
and pure HCP phase, respectively, and IFCC – HCP is the interacting stress between the two phases, including PB strengthening
and PB softening. Eq can be further written asThe PB strengthening
originates from the blocking of PB on dislocation
motion in both FCC and HCP lamellas, thusThe PB softening effect
is the result of PB migration, which is
characterized by the length of dislocation lines in the PBAZ (Figure ). The length of
dislocation lines in the PBAZ and the HCP phase volume fraction have
a linear relationship. Thus, the softening effect can be simply written
asBased on the abovementioned
analysis, the mechanisms for the volume
fraction-dependent flow stress include volume fraction-dependent phase
strengthening effect, volume fraction-dependent IPB strengthening
effect, and volume fraction-dependent IPB softening effect, that is,
IPB migration and dislocation nucleation from the reaction sites.
It is known that the flow stress of nano-laminated metallic materials
is mainly affected by both the interface and the thickness of the
lamella, without considering the effect of phase volume fraction.
As the variation of the thickness of the lamella and the density of
interfaces, the relationships between the flow stress and the thickness
change accordingly.[59−64] In this work, the variation of phase volume fraction would not affect
the density of IPBs, but has an opposite effect on the layer thickness
of the two phases. Thus, the combined phase strengthening, IPB strengthening,
and IPB softening effects contribute jointly to the strength of the
NLDP.
Conclusions
In this work, large-scale
atomistic simulations of in-plane tension
of NLDP HEAs with different HCP phase volume fractions are carried
out, aiming to reveal the effect of phase volume fraction on its tensile
mechanical properties, as well as the underlying mechanisms. It is
found that the DP structure can significantly enhance the strength
of the material, and the strength shows apparent phase volume fraction
dependence. The yield stress increases monotonously with the increase
of phase volume fraction, resulting from the increased inhibition
effect of IPB on the nucleation of partial dislocations in the FCC
lamella. There exists a critical phase volume fraction, where the
flow stress is the largest. The mechanisms for the volume fraction-dependent
flow stress include volume fraction-dependent phase strengthening
effect, volume fraction-dependent IPB strengthening effect, and volume
fraction-dependent IPB softening effect, that is, IPB migration and
dislocation nucleation from the dislocation–IPB reaction sites.
This work can provide a fundamental understanding for the physical
mechanisms of strengthening effects in face-centered cubic HEAs with
a nanoscale NLDP structure.
Authors: T Yang; Y L Zhao; Y Tong; Z B Jiao; J Wei; J X Cai; X D Han; D Chen; A Hu; J J Kai; K Lu; Y Liu; C T Liu Journal: Science Date: 2018-11-23 Impact factor: 47.728
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