Acta Materialia 227 (2022) 117705

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Acta Materialia
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Full length article

New dislocation dissociation accompanied by anti-phase shuffling in

the α  martensite phase of a Ti alloy
Masaki Tahara a,b,∗, Nao Otaki a,b,1, Daichi Minami c,2, Tokuteru Uesugi c, Yorinobu Takigawa c,
Kenji Higashi c,3, Tomonari Inamura a,b, Hideki Hosoda a,b
a
Laboratory for Materials and Structures, Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama
226-8503, Japan
b
Laboratory for Future Interdisciplinary Research of Science and Technology, Institute of Innovative Research, Tokyo Institute of Technology, 4259
Nagatsutacho, Midori-ku, Yokohama 226-8503, Japan
c
Department of Materials Science, Graduate School of Engineering, Osaka Prefecture University, 1-1, Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531, Japan

a r t i c l e i n f o a b s t r a c t

Article history: Martensite phase plays a crucial role in the shape memory effect and superelasticity. In this study, a new
Received 7 June 2021 dislocation dissociation was found in the α  martensite phase of a Ti-based biomedical shape memory
Revised 1 February 2022
alloy by systematic transmission electron microscopy analysis and first-principles calculations. The slip
Accepted 1 February 2022
direction of dislocation was along 101, which was recently found in a single-crystalline martensite fab-
Available online 5 February 2022
ricated using stress-induced martensitic transformation. The 101 dislocation dissociated into two partial
Keywords: dislocations, and the Burgers vector for both partial dislocations was equal to 1/2<101>. A planar fault
martensitic transformation with an anti-phase shuffling of basal plane was observed between the dissociated partial dislocations. The
dislocation dissociation reaction of the 101 dislocation was summarized as 101 → 1/2<101> + anti-phase shuf-
first principle calculation fling boundary + 1/2<101>. Most of the observed dislocations were in the form of screw dislocations,
titanium alloy and the dissociated partial dislocations were twisted around the dislocation line.
transmission electron microscopy
© 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

1. Introduction martensite phase is also crucial for the fundamental understand-

The martensitic transformation in the metastable β -Ti alloy
from the bcc β phase (parent phase) to the c-centered orthorhom-
bic α  phase (martensite phase) has attracted considerable atten-
tion, because the metastable β -Ti alloy is a promising candidate
for Ni-free biomedical shape memory alloys [1,2]. Significant ef-
forts have been dedicated over the past decade to clarify the fun-
damental aspect of the martensitic transformation of β -Ti alloys,
such as the effect of alloying element on the martensitic transfor-
mation [3–14] and the crystallography of martensitic transforma-
tion [15–20]. Although the plastic deformation behavior of the α 
∗
Corresponding author at: Laboratory for Materials and Structures, Institute of
Innovative Research, Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku,
Yokohama 226-8503, Japan.
E-mail address: tahara.m.aa@m.titech.ac.jp (M. Tahara).
1
Graduate student, Tokyo Institute of Technology / Current affiliation: Nippon
Steel Corporation, 1–8 Fusoucho, Amagasaki, Hyogo 660–0891, Japan.
2
Graduate student, Osaka Prefecture University / Current affiliation: Kanagawa
Institute of Industrial Science and Technology, 705–1, Shimoimaizumi, Ebina, Kana-
gawa 243–0435, Japan.
3
Osaka Prefecture University College of Technology, 26-12, Saiwai-cho, Neyagawa,
Osaka, 572-8572, Japan.
ing of martensitic transformation and the development of shape
memory effect and superelasticity of β -Ti alloys, it has not been
investigated in detail [21–24]. This is mainly because of the dif-
ficulty involved in preparing single crystals of the α  martensite
phase. We recently synthesized an α  martensite single crystal
of Ti-27mol%Nb alloy using a stress-induced martensitic transfor-
mation of a single crystal of the parent β phase, and reported
the plastic deformation behavior of single-crystalline α  marten-
site [25]. Two slip systems (with a Burgers vector (b) parallel to
the <110>o or <101>o directions) and two deformation twinning
systems ({130}o <3̄10>o and {103}o <3̄01>o ) were operated using
compressive deformation at room temperature. These operated slip
systems and twinning systems in the α  martensite phase corre-
sponded to the <111>b slip (i.e., b // <111>b ) and {332}b <113̄>b
twinning in the parent β phase, respectively; the subscripts ‘o’
and ‘b’ indicate the α  and β phases, respectively. The <111>b
slip and {332}b <113̄>b twinning in the β phase have been exten-
sively observed in metastable β -Ti alloys [26–30]. The operation
of a <110>o dislocation in the α  martensite phase has been re-
ported by Tobe [21] in a tensile-deformed Ti-20mol%Nb polycrys-
tal alloy, and the Burgers vector of the [110]o dislocation (b = 1/2
[110]o ) is shown in Fig. 1. However, the operation of dislocation

https://doi.org/10.1016/j.actamat.2022.117705
1359-6454/© 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
M. Tahara, N. Otaki, D. Minami et al. Acta Materialia 227 (2022) 117705

The first-principles calculations were performed using the Cam-

bridge Serial Total Energy Package (CASTEP) based on density func-
tional theory (DFT) [31]. The electronic exchange-correlation en-
ergy used was given by the generalized gradient approximation
(GGA) [32] with the plane-wave ultrasoft pseudopotential [33].
A supercell containing 18 Ti atoms and 6 Nb atoms (i.e., Ti-
25mol%Nb) with a vacuum region of ∼1 nm between the periodi-
cally repeated slabs was used for the first-principles calculations in
this study, as shown in the Supplementary Materials (Fig. S1). After
adequate tests of convergence for the total energy, a k-points mesh
of 6 × 8 × 1 and a cut-off energy of 350 eV for the plane-wave ba-
Fig. 1. Burgers vectors of the [110]o and [101]o dislocations. Basal plane shuffling sis were used. The convergence tests showed that the error bar for
along [010]o is indicated by the thick black arrow, and δ represents the magnitude
the total energy was less than 1 meV/atom with the above param-
of shuffling.
eters. The details regarding γ -surface calculations are presented in
the Supplementary Materials.
slip along <101>o , which was recently discovered in a compressed
single-crystalline sample by our group [25], in the α  martensite
3. Results
phase is not clear. The Burgers vector of the [101]o dislocation
in α  martensite is shown in Fig. 1. Despite both the [110]o and
3.1. Prediction of dislocation dissociation
[101]o dislocations in the α  phase corresponding to the <111>b
dislocation in the β phase, the magnitude of [101]o dislocation is
3.1.1. Dissociation models
approximately twice as large as that of [110]o . This is because of
The expected dissociation models of perfect dislocation with
the shuffling of the (001)o basal plane along the adjacent [010]o
a Burgers vector, bT = [101]o , are shown in Fig. 2. The Burgers
direction (indicated by the thick black arrow in Fig. 1), which was
vectors of the leading and trailing dislocations are indicated by
introduced by the β -α  martensitic transformation. Owing to this
b1 = [b1x , b1y , b1z ]o and b2 = [b2x , b2y , b2z ]o , respectively. As
basal plane shuffling, the translation vector of the lattice along the
shown in Fig. 1, the adjacent (001)o planes shift along the <010>o
[101]o direction (i.e., b of perfect dislocation) is approximately two
direction owing to the atomic shuffles introduced by the marten-
times larger than that of the [110]o direction; with respect to the
sitic transformation. The magnitude of this shift, which is indicated
Ti-27mol%Nb alloy [3,25], the values of 0.563 and 0.228 nm cor-
by δ changes from 0 (bcc) to 1/6 (hcp); the shift in binary Ti-(8–
respond to the [101]o and [110]o directions, respectively. Although
22)mol%Nb alloys is ∼0.07–0.1 [34–36]. The following dissociation
the <101>o dislocation can be expected to be dissociated into two
partial dislocations and a planar fault [25], there is no conclusive
evidence for dislocation dissociation. Therefore, the proposed study
aims to clarify the dissociation process of <101>o dislocation in α 
martensite via first-principles calculations and systematic trans-
mission electron microscopy (TEM) investigations.

2. Materials and methods

The mother alloy rod with a composition of Ti-27mol%Nb was

fabricated via the Ar arc melting method using high-purity Ti
(99.99%) and Nb (99.9%). The single crystal of Ti-27mol%Nb alloy
was prepared using an optical floating zone method with a growth
rate of 5 mm/h under high-purity Ar flow. The crystallographic ori-
entation of the single crystal was determined by X-ray back Laue
diffraction. The rectangular specimen (3 × 3 × 6 mm3 ) for the
compression test was prepared using a precision diamond wheel
cutter with a compression axis of [1̄28]b . When compressive stress
is applied in this direction, the sample has the largest Schmid fac-
tor for [101]o slip, and only [101]o slip is activated. The specimen
was solution treated at 1173 K for 3.6 ks in an Ar atmosphere, fol-
lowed by water quenching. To remove the oxidized surface layer
formed by water quenching, chemical etching was performed at
∼333 K with a solution of HF:HNO3 :H2 O = 7:8:10 in volume. The
cyclic loading–unloading compression test was performed at 293 K
with a strain rate of 3.3 × 10−4 s − 1 . The sample surface during
compression was observed by optical microscopy. Details regard-
ing sample preparation and compression test settings have been
described in our previous report [25]. The specimen for TEM anal-
ysis was prepared using the focused ion beam (FIB) technique. A
cryo-FIB milling system (FEI, Scios) was used to preclude reverse
martensitic transformation and the formation of an isothermal ω
phase, which can occur during FIB milling owing to localized sam-
ple heating. TEM observations were carried out at room tempera- Fig. 2. Expected dissociation models of the [101]o dislocation. (a) and (c) Model
ture using a JEOL JEM2100 instrument operated at 200 kV. representing b1y = b2y = 0; (b) and (d) model representing b1y = −b2y = δ .

2
M. Tahara, N. Otaki, D. Minami et al.
models can be expected by focusing on the y components of the
two partial dislocations (b1y and b2y ):
(i) b1y = b2y = 0, (Fig. 2a)
(ii) b1y = −b2y = δ (Fig. 2b)
The (1̄01)o plane was used as a slip plane to investigate the
two dissociation models of the [101]o dislocation in this study.
Although the macroscopic slip plane could not be determined in
our previous study owing to wavy slip traces [25], the maxi-
mum resolved shear-stress plane in the sample compressed along
[0.98, 0.06, 0.18]o in α  martensite (= [1̄28]b in the β parent
phase) was determined to be (100, 24, 99)o , which was close to
(1̄01)o . Therefore, the (1̄01)o plane was employed as the slip plane
in the dissociation models of [101]o dislocation. A six-layer period-
icity exists for the (1̄01)o planes (A, B, C, D, E, and F) in α  marten-
site. The slip layer (A) and two layers underneath it (B and C) are
shown in Figs. 2c and 2d. The shuffling along <010>o direction in
both the models in the A’ layer, which slips owing to the lead-
ing partial dislocation (b1 ), becomes “anti-phase” compared to the
original A layer. After passing the trailing partial dislocation (b2 ),
the shuffling phase of the slip layer returns to the original (A) in
both the models. Therefore, the planar fault with an anti-phase
shuffling can be expected to exist between the partial dislocations.
3.1.2. γ -surface analysis
The generalized stacking fault (GSF) energy, which is denoted as
a γ -surface, is a critical parameter that is considered during analy-
sis of slip systems. In this study, the γ -surface of the (1̄01)o [101]o
slip was calculated using the first-principles plane-wave pseudopo-
tential method. As shown in Fig. 3, the local minimum of GSF
Fig. 3. (a) (1̄01)o γ -surface obtained from first-principles calculations for the Ti-
25Nb alloy by changing the color bar range from 0 to 30 0 0 mJ/m2 . The easiest
slip path is noted to be along ψ [010]o = 0. “X” indicates the stable position of
the planar fault introduced by the dislocation dissociation. Here, ξ and ψ represent
the magnitudes of the [101]o and [010]o lattice vectors on the (1̄01)o γ -surface,
respectively. (b) GSF energy curve of the (1̄01)o [101]o slip. The minimum of GSF
energy occurs at ξ = 0.45, which corresponds to the position of stable planar fault,
indicating that the [101]o dislocation can dissociate into two partial dislocations
connected by the stable planar fault.
3
Acta Materialia 227 (2022) 117705
energy exists at a point indicated by “X”(0.45[101]o ). This im-
plies that the [101]o dislocation dissociates into two partial dis-
locations, and the stable planar fault exists at 0.45[101]o , i.e., the
Burgers vectors of the two partial dislocations (b1 and b2 ) con-
nect at 0.45[101]o , as shown in Fig. 3b. To investigate the effect of
disorder in the atomic configuration on the GSF energy, we per-
formed additional calculations at 0.45[101]o and 1/2[101]o using
four supercells with different configurations of Nb atoms from that
shown in Fig. S1. These four supercells included the case that Nb
atoms across the fault plane were positioned in the nearest neigh-
bor sites to each other. The standard errors of the GSF energies at
0.45[101]o and 1/2[101]o were 4.6 mJ/m2 and 5.1 mJ/m2 , respec-
tively, which are much smaller than the magnitude of GSF energy.
The differences in GSF energies between 0.45[101]o and 1/2[101]o
ranged from −8.0 mJ/m2 to +3.3 mJ/m2 depending on the super-
cells. This implies more stable planar fault exists at 1/2[101]o than
0.45[101]o in different supercells. Although the magnitudes of the
Burgers vectors of partial dislocations are slightly different, the γ -
surface calculation supports the dissociation model (i) (Fig. 2a), be-
cause the y components of the partial dislocations are zero.
3.2. Fabrication of specimen for TEM analysis
The TEM specimen of the α  martensite single crystal, in which
the [101]o dislocation slip was operated, was fabricated to ex-
perimentally elucidate the dissociation of [101]o dislocation. After
the solution treatment, the single-crystalline sample existed in the
parent β phase at room temperature, and stress-induced marten-
sitic transformation was induced via compression. Fig. 4a shows
the stress–strain curve obtained in the compression test. Loading–
unloading was repeated for the same sample, and the first (black
arrow) and second yielding (white arrow) correspond to the crit-
ical stress required for inducing α  martensite and slip deforma-
tion, respectively. The sudden drop in stress after the second yield-
ing occurs because of the introduction of deformation twinning
[25]. As shown in our previous study [25], only the single lat-
tice corresponding variant (CV) of α  martensite is induced from
the parent β phase, and the entire sample transforms into the
single CV upon compression. This suggests that the sample be-
comes a martensite single crystal upon compression. Internal twin-
ning, which is typically observed in self-accommodated marten-
site (i.e., thermally induced martensite), is not noticed in the sam-
ple compressed in this study. The compression axes of single-
crystalline sample in the parent β phase (before compression) and
α  martensite phase (after stress-induced martensitic transforma-
tion) are shown in Figs. 4b and 4c, respectively. After the stress-
induced martensitic transformation (indicated by the black arrow),
the compression strain does not recover upon unloading. This in-
dicates that the stress-induced α  martensite does not reverse
transform into the parent β phase upon unloading and remains as
Fig. 4. (a) Stress–strain curves obtained in the compression test for the Ti-27Nb
single-crystal alloy [25]. Compression axes in the (b) parent β and (c) stress-
induced α  martensite phases.
M. Tahara, N. Otaki, D. Minami et al. Acta Materialia 227 (2022) 117705

such after the compression test. Plastic deformation of the single- Table 1
Summary of the g∗ •b analyses. ◦: visible and ×: invisible.
crystalline α  martensite, which was formed via stress-induced
martensitic transformation, occurred upon further compression. Zone g∗ Visibility
Two-face trace analyses of surface traces of the unloaded sample [0 1 0] 2 0 0 ◦
were subsequently performed, and the following plastic deforma- [0 1 0] 4 0 0 ◦
tion modes were operated [25]: (1) dislocation slip along [101]o , [0 1 0] 0 0 2̄ ◦
(2) {130}o <3̄10>o twinning, and (3) {103}o <3̄01>o twinning. The [0 1 0] 0 0 4̄ ◦
[0 1 0] 0 0 6̄ ◦
TEM specimen was prepared using an unloaded single-crystalline
[0 1 0] 2 0 2 ◦
sample using cryo-focused ion beam (FIB) milling. FIB milling typi- [0 1 0] 4 0 4 ◦
cally causes localized heat damage during milling, which results in [0 1 0] 2 0 2̄ ×
the reverse martensitic transformation from the α  to the parent β [0 1 0] 4 0 4̄ ×
phase and the formation of an isothermal ω phase. Therefore, the [1 1 0] 1 1̄ 1̄ ×
[1 1 0] 2 2̄ 2̄ ×
TEM samples in this study were prepared by FIB milling at a low [1 1 0] 3 3̄ 3̄ ×
temperature to obtain samples without reverse martensitic trans- [1 1 0] 4 4̄ 4̄ ×
formation. [1 1 0] 1 1̄ 0 ◦
[1 1 0] 2 2̄ 0 ◦
[1 1 0] 3 3̄ 0 ◦
3.3. TEM analysis of dissociated dislocations [1 1 0] 4 4̄ 0 ◦
[1 0 0] 0 2̄ 0 ×
Fig. 5a shows the low-magnification bright field (BF) TEM im- [1 0 0] 0 4̄ 0 ×
age of the sample. The entire sample represents the α  marten- [1 0 0] 0 6̄ 0 ×
[1 0 0] 0 8̄ 0 ×
site phase and no internal twinning is observed. Although the
(103)o [3̄01]o twinning is noticed, this twinning is introduced be-
cause of plastic deformation in the single-crystalline α  phase. The
straight dislocations and dislocation loops are homogeneously dis-
similar (or identical), i.e., the observed dislocation pair does not
tributed in the sample. The high-magnification BF image featuring
correspond to the dislocation dipole but to the dissociated partial
the enlarged small rectangular region in Fig. 5a (indicated by “b”)
dislocations.
is in Fig. 5b. A contrast in two parallel dislocation lines is observed,
To experimentally determine the Burgers vectors of the partial
and Fig. 5c shows the contrast profile of the A-B line in Fig. 5b.
dislocations (b1 and b2 ), g∗ •b analyses with an axial dark field (DF)
In both the dislocations, bright and dark contrasts (represented
mode were performed, where g∗ represents the reciprocal lattice
by white and black arrows in Fig. 5c, respectively) are observed
vector of a diffracting plane. Three types of zones were selected for
on the A and B sides, respectively. This suggests that the Burg-
the g∗ •b analyses: [010]o (Fig. 6), [110]o (Fig. 7), and [100]o zones
ers vectors of the two adjacent dislocations are not opposite but
(Fig. 8). The g∗ •b analyses for the [010]o and [110]o zones were
carried out in similar regions of the same sample, whereas that for
the [100]o zone was performed using a different sample. The BF
images of dislocations in the [010]o , [110]o , and [100]o zones are
shown in Figs. 6a, 7a, and 8a, respectively. The dislocation pairs
are clearly observed in each BF image as indicated by the red ar-
rows. DF images corresponding to the BF images were obtained us-
ing several g∗ values in each zone; the positions of the dislocation
pairs observed in the BF mode are indicated by the red arrows in
all the DF images. There are no significant differences in the visi-
bility of two partial dislocations in the DF images. The contrasts in
dislocation visibilities in the DF images for each g∗ are summarized
in Table 1.
The Burgers vector of perfect dislocation (bT ) corresponds to
[101]o which is parallel to the slip direction, as determined by sur-
face trace analysis [25]. The Burgers vectors of the two partial dis-
locations in the present study, b1 = [b1x , b1y , b1z ]o and b2 = [b2x ,
b2y , b2z ]o , were determined using the g∗ •b analyses as described
henceforth. The contrasts in dislocation lines were observed in the
DF images for g∗ = 200, 400, 002̄, 004̄, and 006̄ in the [010]o zone
(Figs. 6b–f). This suggested that the x and z components of b1 and
b2 (b1x , b1z , b2x , and b2z ) were not zero. In contrast, the y compo-
nents of b1 and b2 (b1y and b2y ) were zero, because the contrast
of dislocations disappeared in the DF images for g∗ = 02̄0, 04̄0,
06̄0, and 08̄0 in the [100]o zone (Figs. 8b–e). The dislocation con-
trast disappears in g∗ •b analysis when the dot product of g∗ and b
equals zero. In these experiments, b1 and b2 were perpendicular to
g∗ (02̄0, 04̄0, 06̄0, and 08̄0); therefore, the y components of partial
dislocations (b1y and b2y ) were zero. The disappearance of disloca-
tion contrast is also observed in the DF images for g∗ = 202̄, 404̄,
11̄1̄, 22̄2̄, 33̄3̄, and 44̄4̄ in the [010]o (Figs. 6i and 6j) and [110]o
Fig. 5. (a) (b) Bright field transmission electron microscopy (BF-TEM) images of dis- zones (Figs. 7b–e). Considering b1y = b2y = 0, these results indi-
locations. The small rectangular region in (a) is enlarged in (b). (c) Contrast profile cate that the x and z components of the partial dislocations were
corresponding to the A-B line shown in (b). equal (i.e., b1x = b1z and b2x = b2z ). Therefore, the Burgers vec-

4
M. Tahara, N. Otaki, D. Minami et al.
Fig. 6. TEM images obtained in the [010]o zone. Arrows indicate the positions of dislocations. (a) BF image. Dark field (DF) images obtained for (b) g∗ = 200, (c) g∗ = 400,
(d) g∗ = 002̄, (e) g∗ = 004̄, (f) g∗ = 006̄, (g) g∗ = 202, (h) g∗ = 404, (i) g∗ = 202̄, and (j) g∗ = 404̄.
tors of the two partial dislocations (b1 and b2 ) were parallel to
that of the perfect dislocation, bT ; this corresponds to the disso-
ciation described in model (i), which was expected as mentioned
above. When b1 equals b2 , they correspond to 1/2[101]o , because
bT = b1 + b2 = [101]o .
Several BF images with different zone axes were obtained at the
same position by tilting the TEM sample to analyze the direction
of the dislocation line (u). The sample was tilted along [001]o , and
the same reciprocal lattice vector (g∗ = 002) was used to obtain
the BF images. The representative BF images are shown in Figs. 9a–
c. The direction of the incident beam (B) in each BF image and
the projected direction of the dislocation line on the BF image (u’)
were determined using Kikuchi line analysis. The B-u’ planes for
each zone axis were subsequently determined and plotted as large
circles in a stereogram of α  martensite centered at 001 (Fig. 9d).
The intersection point of the large circles corresponds to u because
the B-u’ planes are always parallel to u. Therefore, the dislocation
line (u) of the observed dislocations was determined to be [101]o ,
which was parallel to b1 and b2 (and bT ). This indicated that the
straight partial dislocation observed by TEM was a screw disloca-
tion.
The detailed configuration of the dissociated partial dislocations
was also investigated by tilting the sample. In the BF image for
the [010]o zone (Fig. 9a), the contrast in the two partial dislo-
cations coalesces and separates at the positions indicated by the
black and white arrows, respectively. After tilting the sample along
the [001]o axis, similar positions corresponding to the dislocation
5
Acta Materialia 227 (2022) 117705
pair in Fig. 9a are also observed in Figs. 9b and 9c. At the position
indicated by the black arrow in the [010]o zone (Fig. 9a), the two
partial dislocations coalesce and are observed as a single disloca-
tion line, whereas they clearly separate into two dislocation lines
in the [110]o zone (Fig. 9c), and vice versa for the position indi-
cated by the white arrow. This indicates that the [101]o dislocation
does not dissociate on a specific plane but on planes that lie in
the [101]o zone parallel to u. As shown in the schematic image
(Fig. 9e), the two partial dislocations (P1 and P2 ) twist with the
axis parallel to u.
4. Discussion
As expected, the [101]o dislocation dissociates into two partial
dislocations (P1 and P2 ). However, the contrasts of two kinds of
planar faults are also observed in the DF image for g∗ = 11̄0 in
the [110]o zone (Fig. 7f): (1) a curved “ribbon-like” contrast ho-
mogeneously distributed in the sample and (2) a straight “belt-
like” contrast observed between the partial dislocations. Although
the contrast is blurred, similar planar faults are visible in the DF
image for g∗ = 33̄0 in the [110]o zone, as shown in Fig. 7h. An
enlarged DF image of the planar faults is shown in the inset of
Fig. 7f. The positions of partial dislocations are indicated by the
double-headed arrows, and the contrast in belt-like planar fault
is observed between the partial dislocations. This belt-like con-
trast corresponds to the planar fault that exhibits anti-phase shuf-
fling of the basal plane owing to the introduction of partial dis-
M. Tahara, N. Otaki, D. Minami et al. Acta Materialia 227 (2022) 117705

Fig. 7. TEM images obtained in the [110]o zone. Arrows indicate the positions of dislocations. (a) BF image; DF images obtained for (b) g∗ = 11̄1̄, (c) g∗ = 22̄2̄, (d) g∗ = 33̄3̄,
(e) g∗ = 44̄4̄, (f) g∗ = 11̄0, (g) g∗ = 22̄0, (h) g∗ = 33̄0, and (i) g∗ = 44̄0. The rectangular region is enlarged in the inset in (f).

Fig. 8. TEM images obtained in the [100]o zone. Arrows indicate the position of dislocations. (a) BF image; DF images obtained for (b) g∗ = 02̄0, (c) g∗ = 04̄0, (d) g∗ = 06̄0,
and (e) g∗ = 08̄0.

location, which was expected as mentioned earlier (Fig. 2c). This
planar fault observed herein is denoted as an anti-phase shuffling
boundary (APSB). The ribbon-like planar fault has been observed
in quenched α  and α  (hcp) martensite phases of Ti alloys [18,37-
40], and is formed by the phase shift of atom shuffling of the basal
plane during martensitic transformation. There are two alterna-
tives for the direction of basal plane shuffling in the martensitic
transformation (i.e., [010]o and [01̄0]o ), and the ribbon-like pla-
nar fault is formed at the boundary of two domains with differ-
ent shuffling directions. This suggests that the ribbon-like planar
fault is a grown-in type APSB introduced by nucleation and growth
of martensite domains. Similar types of grown-in type APSBs have
been reported in the martensite phase of several shape memory
alloys, such as Ti–Ni [41] and Ti–Pd [42]. Notably, however, the dis-
location dissociation-type APSB was first observed in this study. In
both types of APSB, the shuffling phase of the basal plane was in-
verted, whereas the displacement vectors (R) of the planar faults
were slightly different: (1) R = [1/2, δ , 1/2]o [40] or [22/50, 2/50,
1/2]o [18] in grown-in type APSB, and (2) R = b1 = [1/2, 0, 1/2]o in
dislocation dissociation-type APSB. The APSBs in martensite feature
several similarities to the anti-phase boundaries of ordered alloys,
such as formation mechanisms and morphologies. However, a dis-
location dissociation-type APSB can be formed when the Burgers
vector is not parallel to the shuffling plane of (001)o , because the
regularity of the basal plane shuffling is responsible for the APSB
in martensite.

6
M. Tahara, N. Otaki, D. Minami et al.
Fig. 9. BF-TEM images of the [101]o dislocation obtained by tilting the sample for
the (a) [010]o , (b) [130]o , and (c) [110]o zones. (d) Stereogram of α  martensite cen-
tered at 001. B-u’ planes are plotted as large circles, and the point of intersection
corresponds to u. (e) Schematic of the dissociated partial dislocations.
Using the results obtained in this study, the dissociation reac-
tion of [101]o dislocation can be written as follows:
[101]o → 1/2[101]o + APSB + 1/2[101]o (2)
This dislocation dissociation expectedly corresponds to model
(i) (Figs. 2a and 2c). Using first-principles calculations, |b1 | was
found to be slightly smaller than |b2 |; however, the difference in
magnitudes of the Burgers vectors of partial dislocations could not
be obtained via TEM. The observed partial dislocations were noted
to be screw dislocations, and freely dissociated into the plane be-
longing to the [101]o zone, i.e., the partial dislocations are not dis-
sociated on a fixed plane (Fig. 9e). However, these twisted par-
tial dislocations and APSB could not be altered by external stress.
When the [101]o dislocation operated as a dislocation slip, the two
partial dislocations lied on the slip plane. We assume that the lo-
cal twist of partial dislocations is caused by the trapping of the
partial dislocations in the pre-existing grown-in type APSB (ribbon-
like planar fault). The interaction between the grown-in type APSB
and dislocation dissociation-type APSB plays an important role in
further understanding of [101]o dislocations. Therefore, studies re-
lated to this are currently in progress.
5. Conclusion
The dissociation process of <101>o dislocation in the α 
martensite phase of a Ti–Nb shape memory alloy was systemat-
ically investigated by first-principles calculations and TEM obser-
vation. The [101]o dislocation dissociated into two partial disloca-
tions. The Burgers vectors of both partial dislocations were equal to
1/2[101]o . A planar fault with an anti-phase shuffling of the basal
plane was observed between the dissociated partial dislocations.
The dissociation reaction of [101]o dislocation was summarized as
[101]o → 1/2[101]o + anti-phase shuffling boundary + 1/2[101]o .
Most of the observed dislocations were noted to be screw disloca-
tions, and the dissociated partial dislocations were twisted around
the dislocation line.
7
Acta Materialia 227 (2022) 117705
Funding
JSPS KAKENHI JP17H04959 (MT)
JSPS KAKENHI JP19H02417 (MT)
JSPS KAKENHI JP20K20544 (HH)
Titanium Research Grant from the Japan Titanium Society (MT)
Declaration of Competing Interest
The authors declare that they have no known competing finan-
cial interests or personal relationships that could have appeared to
influence the work reported in this paper.
Acknowledgments
The authors would like to thank Prof. Nishida of Kyushu Univer-
sity for TEM sample preparation by cryo-FIB.
Supplementary materials
Supplementary material associated with this article can be
found, in the online version, at doi:10.1016/j.actamat.2022.117705.
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