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REPORTS
Fig. 2. The deformation mode at
different grain sizes. (A) The structure that appears in the simulation
with average grain diameter d 49
nm after 10% deformation. Blue atoms are in a perfect face-centered
cubic crystalline environment; yellow atoms are at stacking faults and
twin boundaries; and red atoms are
in grain boundaries and dislocation
cores. (B) The additional strain accumulated when the deformation is
increased from 10 to 11%. The
main deformation is seen to occur
on slip planes in the interior of the
grains. (C and D) show the same for
a system with d 7 nm. Here, the
majority of the deformation occurs
in the grain boundaries. Because the
system in (A) and (B) contains 102
million atoms, the circles indicating
the individual atoms have been omitted. The scale bars in (B) and (D) are 5 nm.
Fig. 3. A look inside
the large grain in the
upper-left corner of
Fig. 2A. Only atoms in
grain boundaries and
dislocation cores are
shown; atoms in dislocation cores are lighter colored than grain
boundary atoms. In
the right side, a full
dislocation split into
two partial dislocations is seen (A); most
other dislocations are
single Shockley partial
dislocations. Some of
the dislocations pile
up against the grain
boundary in the background; the pileups
are indicated by the
arrows (B) and (C). By
watching an animation of the simulation,
it can be seen that
these are indeed pileups. The dislocation
activity leading to this
conguration is shown in Movie S1.
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The mechanisms behind the plastic deformation can be disclosed through an atomicscale analysis of the simulation results. Figure 2 shows atomic-scale structures obtained
after 10% deformation and compares them
with the atomically resolved strain that results from an additional 1% deformation. For
the small grain sizes (Fig. 2, C and D), the
strain is localized in the grain boundaries,
indicating that the main deformation mechanism operating here is grain boundary sliding. For the larger grains (Fig. 2, A and B),
the strain lies mainly at glide planes in the
interior of the grains, although some strain is
still seen in the grain boundaries. This is an
indication that the deformation has occurred
mainly through dislocations moving through
the grains. A change in deformation mecha-
REPORTS
lack of strain hardening is believed to contribute to the low tensile ductility of nanocrystalline
metals (25). The most notable feature observed
in the simulations is the formation of dislocation pileups: a series of dislocations being
pushed toward a grain boundary by the stress,
as can be seen in Fig. 3. A pileup consists of
multiple dislocations queued up on the same (or
nearby) slip planes, pressed toward a grain
boundary by the applied stress, but held apart
by their mutual repulsion. As new dislocations
arrive in the rear of the pileup, their stress field
helps to press the front-most dislocations into
the grain boundary (Movie S1). Arrays of dislocations resembling pileups have been seen
moving through copper grains as small as 50
nm (26). The pileup labeled B in Fig. 3
consists of five to six dislocations in a 35- to
40-nm-long pileup, consistent with the expected size of such a pileup at a tensile stress near 2
GPa (9), although the elastic fields from other
nearby dislocations clearly perturb the pileup.
Several models for the Hall-Petch behavior
have been suggested (8, 9), and it is difficult if
not impossible to distinguish between them experimentally, but these simulations provide
some insight. The presence of pileups above the
hardness maximum gives some credibility to
the original suggestion of the Hall-Petch effect
being mainly caused by pileups (1): For small
grains, the extent of a pileup is limited and
therefore the local buildup of stress in a pileup
is reduced. A higher applied stress is thus required before plastic flow occurs. Estimates for
grain size where the breakdown of the HallPetch effect occurs depend somewhat on the
detailed assumptions of this model, but they fall
in the range from 11 nm (15, 17) to 50 nm (27)
for copper, in agreement with the 10 to 15 nm
found for the hardness maximum in the simulations. Other models focus on grain boundary
sources (28), which certainly also play a crucial
role in the simulations. Deformation twins have
been suggested as dislocation obstacles in the
smallest grains (22, 29). Only a few twins are
observed in our simulations, but a large number
of stacking faults might play the same role.
However, if they contributed substantially to
the Hall-Petch effect, it would be seen in Fig.
1A as work hardening, because the number of
stacking faults increases during the simulations.
Furthermore, on the basis of the simulations,
models explaining the Hall-Petch effect as
stemming from increased work hardening in
small grains (30, 31) can certainly be excluded
for nanocrystalline copper.
References and Notes
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