Materials Characterization 57 (2006) 386 – 401

Reconstruction of parent grains from EBSD data

C. Cayron ⁎, B. Artaud, L. Briottet
CEA-Grenoble, DRT/LITEN/DTEN/S3ME, 17 rue des Martyrs 38054 Grenoble Cedex 9, France
Received 21 October 2005; received in revised form 24 January 2006; accepted 14 March 2006

Abstract

The limits of the parent grain reconstruction by the neighbor-to-neighbor method are shown. A new method of parent grain
reconstruction from EBSD data is proposed for any phase transformation. It is based on the theoretical groupoid structure formed
by the variants and their operators. It tolerates materials with high levels of intragranular deformation. It is quick and robust
because it does not imply solving any equation, and mainly consists in the comparison of numbers. It has satisfactorily been applied
to the reconstruction of austenitic grains in martensitic steels.
© 2006 Elsevier Inc. All rights reserved.

Keywords: Phase transformation; EBSD; Reconstruction; Martensite; Groupoid

1. Introduction are investigated to better understand their plastic de-

Many materials take their high mechanical properties
from a fine lath microstructure that blocks the dis-
location movements. These laths are generally daughter
grains inherited from parent grains by a phase transition
that occurs at high temperature during the elaboration of
the material. This is the case for the titanium and
zirconium alloys that present a β → α Burgers phase
transition between 900 and 1000 °C, and for steels that
present a γ → α′ martensitic transition between 550 and
100 °C (depending mainly on the carbon content). The
microstructure of these structural materials is widely
studied in order to understand their mechanical behavior
and to improve their performances. Let us give some
examples from the works performed in our laboratory.
The Ti–6Al–4V alloys produced by powder metallurgy
and selected for their applications in the Ariane V engine
⁎ Corresponding author.
E-mail address: cyril.cayron@cea.fr (C. Cayron).
1044-5803/$ - see front matter © 2006 Elsevier Inc. All rights reserved.
doi:10.1016/j.matchar.2006.03.008
formation [1] and damage mechanisms [2] at cryogenic
temperatures. The low carbon bainitic/martensitic
16MND5 steel used in French vessel Pressure Water
Reactors is studied to predict its mechanical properties
at high temperatures in the case of a hypothetical sce-
nario of a severe accident with a core meltdown [3,4];
and the low carbon 9Cr ferritic/martensitic Eurofer steel
is investigated as a primary structural material for the
demonstration fusion plant (DEMO) and for the first
fusion power reactors [5,6].
In all those cases, the size, morphology and texture of
the parent grains (β-grains for Ti alloys, austenite for
steels) are important microstructural parameters in the
mechanical models. For example, the prior particle grain
boundaries are often imagined as preferential paths for
fracture. However, most of the time, the parent grains
are not visible due to the complexity of the microstruc-
ture constituted by a high number of variants. Some-
times some appropriate intermediate heat treatments that
decorate the parent grain boundaries with coarse
 C. Cayron et al. / Materials Characterization 57 (2006) 386–401
precipitates are possible, but such methods are limited.
The Electron Back-Scattered Diffraction (EBSD) tech-
nique used in a Scanning Electron Microscope (SEM) is
a very powerful and mature technique [7] that gives, in
addition to the morphology, the orientation of each grain
(if crystalline) nowadays at a speed higher than 50
points per second with an angular precision ∼1°, and a
spatial resolution ∼ 10 nm. The results can be re-
presented by orientation maps or by pole or inverse pole
figures. This technique has been used these last years to
study the β → α transformations in Ti or Zr alloys by
two ways: (i) in situ SEM-EBSD experiments [8] and
(ii) reconstruction of the parent β-grains by post-proces-
sing of the EBSD data obtained on the α-grains.
The post-processing reconstruction is based on
theoretical works developed by Humbert et al. [9–11].
The method has been applied to reconstruct semi-auto-
matically or automatically the β-parent grains (with their
orientation) for Ti alloys [12–16] and Zr alloys [17].
However an automatic austenitic parent grain recon-
struction does not exist up to now. In the present paper,
we will give some details of the method used in these
studies and explain why it works satisfactorily for the Ti
and Zr alloys, but not for steels. Then, we will briefly
recall a new theoretical approach of the crystallography
of phase transitions [29], and show how such algebraic
considerations may help in solving the parent recon-
struction problem for any structural phase transition.
Finally, a new simple and powerful method of parent
grain reconstruction will be proposed and some exam-
ples with martensitic transformation in 16MND5 steels
will be given.
2. Materials and experimental technique
The materials examined in the present study are a Ti–
6Al–4V alloy elaborated by powder metallurgy and hot
isostatic pressing [1,2] and two kinds of wrought
16MND5 steels (called R and K) that despite their
very close chemical compositions and microstructures
have very distinct fracture behaviors at high tempera-
tures [3,4].
All these materials have been prepared for EBSD
measurements by mechanical grinding and polishing
followed by a soft vibratory polishing with non-crys-
talline colloidal silica on Vibromet 2 (Buehler). The
EBSD patterns have been obtained with a SEM-FEG
LEO-1530 (Zeiss) at 25 kV with an objective aperture of
60 μm equipped with a Nordlys II detector. They have
been acquired with the Channel 5 EBSD software (HKL
Technology) with a binning of 4 × 4 and a minimum of 6
bands for pattern identification. Relatively high acqui-
387
sition rates (in average 20 frames/s) are reached under
these conditions. The EBSD data are also treated with
Channel 5. This software allows, for example, the iden-
tification of the grains while ignoring some special
disorientations between grains given by pairs (angle and
axis). This subroutine (“Grain Size Measurement” in the
“Excluding” mode) is usually used to reunify some
grains that have special orientation relationships (such a
Σ3 twins); but we have used it here to reunify the grains
that are linked by a rotation close to an operator (it is the
neighbor-to-neighbor method for parent grain recon-
struction, see next section). For more complex recon-
struction, the EBSD data have been exported in a file,
treated by a program written in Python language, and
then re-imported in Channel 5 to display the results.
3. Neighbor-to-neighbor reconstruction and
importance of the angular tolerance
3.1. Neighbor-to-neighbor reconstruction
Details on the β →α transformation in Ti alloys are
given in the theoretical works of Humbert et al. [9–11].
They demonstrated that the number of α-variants is 12 for
the β→ α transformation and the number of β-variants is 6
for the inverse transformation α → β [9]. Humbert et al.
proposed a method to calculate the possible β-parent
crystals if the orientations of a finite number of daughter
crystals are known; they found that at maximum 3 α-
variants are required to determine without ambiguity the β-
parent crystal [10] (actually 4 variants are needed, see [29]).
They recently proposed an improvement of his method to
evaluate accurately the orientation of the β-parent grains by
taking into consideration the orientations of all the α-va-
riants [11]. Gey and Humbert calculated the orientations of
the 12 α-variants, and observed that there are 5 distinct
transformations between them [12] (these theoretical
transformations will be called operators). Each operator
can be expressed by a set of equivalent rotational matrices
(due to the orientational symmetry of the variants) but only
one matrix can be arbitrarily chosen to represent the set.
This theoretical representative rotational matrix is usually
chosen with the minimum rotation angle (in absolute
value), and expressed by a couple of angle and axis of
rotation (∣δth∣min, Uth). Gey and Humbert proposed to
reconstruct the β-parent grains with the following method:
3.1a. Compare the transformation matrices between the
variants to the rotation matrices of the five
operators and, if the comparison is positive,
assume that the two adjacent grains come from
the same parent grain.
388 C. Cayron et al. / Materials Characterization 57 (2006) 386–401
3.1b. Calculate the orientation of the β-parent grains by
solving the Humbert equations for each packet of
α-grains [11].
We will call this method “neighbor-to-neighbor” re-
construction. It has been applied to reconstruct the β-parent
grains (with their orientation) for Ti alloys [12,13] and Zr
alloys [17]. The step 3.1a is automatic and the step 3.1b is
semi-automatic. An automated reconstruction of the β-
parent grains is proposed in [14–16]; it is based on Gey and
Humbert's method and includes Monte Carlo calculations
to minimize the misorientation angles of the β-parent
candidates.
Many crystallographic studies are also devoted to the
analysis of the variants in martensitic steels [18–23].
Mainly two kinds of orientation relationship between the
parent austenitic crystals and the daughter martensitic
variants are possible: the Nishiyama–Wassermann (NW)
OR [24,25] and the Kurdjumov–Sachs (KS) OR [26]. Both
ORs are presented in Table 1 and illustrated in Fig. 1. There
are 12 variants for the NW OR and 24 for the KS OR.
These two orientation relationships are very close (the
maximum angular deviation between them is only 5.3°).
The orientation of each variant and the distinct rotations
between the variants have been calculated by Gourgues et
al. [18]. They found 5 and 16 operators between the
variants for the NW OR and for the KS OR, respectively
(without taking into account the identity operator). Similar
results were described for the KS OR in [19] and for the
NW OR in [22]. Up to now, only local analyses have been
performed from these theoretical considerations. An auto-
matic austenitic parent grain reconstruction with the neigh-
bor-to-neighbor method used for Ti alloys does not exist.
3.2. Effect of the tolerance angle
As previously explained, the operators (classes of
transformation between variants) are reported in litera-
ture for the Burgers transitions and for the martensitic
transitions in steels: there are 5 operators for Ti alloys
Table 1
Orientation relationship between the austenitic parent crystal and a
martensitic daughter variant for the NW OR and for the KS OR
Martensitic transformation in steels
Parent = γ = FCC
Daughter = α′ = BCC
Nishiyama–Wasserman OR Kurdjumov–Sachs OR
(110)α // (111)γ (110)α // (111)γ
[1–11]α // [1–10]γ [001]α // [1–10]γ
Number of variants: 12 Number of variants: 24
and steels with NW OR and 16 operators for steels with
KS OR. The neighbor-to-neighbor method of parent
reconstruction relies on the comparison of the experi-
mental rotation between two adjacent grains to the
theoretical operators (step 3.1a): if the rotation cor-
responds to an operator (with a tolerance angle ε), the
two grains are supposed to be inherited from the same
parent crystal. However, as already observed by Gey and
Humbert for the Ti alloys [12], the amplitude of the
tolerance angle can modify somewhat the outline of the
supposed parent grain. Actually, the neighbor-to-neigh-
bor reconstruction is limited, and step 3.1b fails very
often due to the fact that two grains have been
“abusively” reunified during step 3.1a. This is why
only a semi-automatic method has been proposed to
reconstruct the parent grains in Ti alloys [12]. The
“automatic” method proposed in [14–16] seems to
ignore this problem during the Monte Carlo global-
minimization process.
To better understand the influence of the tolerance angle
ε on the step 3.1a of the neighbor-to-neighbor method, we
have calculated the probability Dα that two randomly
oriented daughter crystals are linked accidentally by an
operator. For each operator, noted Onα, all the equivalent
theoretical rotation matrices have been calculated and
expressed as a set of pairs of angle and axis {(δkth, Ukth)}n =
th
{(δkn th
, Ukn )}. The set of operators is noted Oα (see next
section for details). This calculation has been done for the
Burgers and for the martensitic transformations with the
NW and KS ORs. Then, random rotations have been
generated according to the following process: three real
random numbers belonging to [0,1], rδ, rα and rϕ, are
generated and used to create the random rotation angle, δr
(between 0 and π radian) and the random axis of length
equal to 1, Ur, according to:
dr ¼ k r y





Ur ¼cos k rf −1=2 d cos k ra ; sin k ra ; 0


 
þsin k rf −1=2 0; 0; 1 ð1Þ
Then, each random rotation (δr, Ur) is compared to all the
theoretical rotations of all the operators {(δkth, Ukth}n and the
minimum deviation angle Δδr is calculated by:
Ddr ¼ min fmaxfjdr −dth
kn gj; jðUr ; Ukn Þjg
th
ð2Þ
kn
where (δkth, Ukth) is deduced from the operators Onα (i.e.
Onα ∈ Oα) and ∣(Ur, Ukth)∣ is the absolute value of the angle
between the random axis Ur and the theoretical axis Ukth
given by cos(Ur, Ukth)= Ur Mα Ukth, where Mα is the metric
α
tensor of the α daughter phase. We note DΔσ the discrete
 C. Cayron et al. / Materials Characterization 57 (2006) 386–401 389

Fig. 1. Developed representation of the variants generated by a martensitic transformation with (a) a Nishiyama–Wasserman OR and (c) a
Kurdjumov–Sachs OR. The FCC γ-parent crystal with its {111} faces is in white and the α daughter variants with their {110} planes are in green. A
3D representation is given on (b) and (d) respectively. (For interpretation of the references to colour in this figure legend, the reader is referred to the
web version of this article.)

distribution function of angles defined on [0,π] with an the element N of this distribution, where N is integer with
α α
angular interval of Δσ. Initially, DΔσ = [0,…,0]. Each N Δσ ≤Δδr b (N +1) Δσ. The distribution DΔσ can be
generation of random rotation and its comparison with numerically integrated, and, if Δσ is fixed sufficiently
the theoretical values gives a number Δδr that brings 1 to small and if the number of random generations is
390 C. Cayron et al. / Materials Characterization 57 (2006) 386–401

sufficiently high, the integration becomes very close to the
continuous cumulative distribution function:
Da ðeÞ ¼ PðDdr V eÞ
The right-hand side represents the probability that the
random variable Δδr takes on a value less than or equal to ε,
i.e. the probability that two randomly oriented crystals are
linked by a rotation accidentally close to an operator within
an angular interval lower than ε. In other words, Dα (ε) may
be imagined as the probability to wrongly assume that two
grains are inherited from the same parent crystal at the step
3.1a of the reconstruction by the neighbor-to-neighbor
method. Dα (ε) has been calculated with two thousand
random generations and an angular step of Δσ = 0.3° for the
Burgers transformations and for martensitic transforma-
tions with NW and KS ORs. The results are presented in
Fig. 2.
For a tolerance angle of ε = 5°, which is reasonable if we
consider that the resolution in EBSD is close to 1° and that
the structure is often stressed and plastically deformed due
to the phase transformation, it appears from Fig. 2 that the
probability to wrongly suppose that two grains are inherited
from the same parent crystal is 12% for a Burgers
transformation, 20% for martensitic transformation with
NW OR and 45% for KS OR. Since each grain has
generally 4 neighbors (for a lath microstructure), it is clear
that the parent size obtained by the neighbor-to-neighbor
ð3Þ method is slightly overestimated for the Burgers transfor-
mation, and largely overestimated for martensitic transfor-
mations. The problem is illustrated on Figs. 3-5. As shown
for martensitic steels in Figs. 4 and 5, nearly all the grains
are assumed to be daughter variants of only one parent
crystal: the reconstructed maps are nearly uniformly
colored with ε = 3°, and are completely uniformly colored
with ε = 5° (the corresponding figure is not shown here).
This means that the step 3.1a of the reconstruction by the
neighbor-to-neighbor method for highly deformed materi-
als is not effective, and this explains why until now an
automatic method of parent grain reconstruction does not
exist for the martensitic steels.
4. The groupoid of orientational variants
4.1. First approach
We briefly introduce the notion of groupoid. Let us
suppose that α1, α2 and α3 are crystals that are inherited
from the same parent crystal. Let us call α12 and α13 the
transformations between α1 and α2, and α1 and α3

(a) (b)
2° 5°
Cumulated probabilities (%)

90.0
80.0 20.0
70.0
10.0
60.0
50.0 0.0
40.0 0 6
30.0
20.0
10.0
0
0 6 12 18 24 30 36 42 48 54
Angle (°)
(c) (d)
Cumulated probabilities (%)

90.0 1° 2° 3°
80.0
70.0 20.0
60.0 10.0
50.0
40.0 0.0
30.0 0 3
20.0
10.0
0
0 3 6 9 12 15 18 21 24
Angle (°°)

Fig. 2. Cumulated probability Dα that two random grains are accidentally linked by an operator in function of the angular tolerance ε for (a) a Burgers
transformation and (c) a martensitic transformation (with a NW or a KW OR). The enlargements represented in (b) and (d) correspond to the tolerance
used in the reconstruction by a neighbor-to-neighbor method in Fig. 3 (ε = 2° and 5°), and Figs. 4 and 5 (ε = 1°, 2° and 3°).
 C. Cayron et al. / Materials Characterization 57 (2006) 386–401 391

respectively. We note these transformation matrices
α12 = α1 → α2 and α13 = α1 → α3. Each of these transfor-
mations must correspond to one of the operators.
Moreover, another condition must be checked, it is
−1
that α23 = α2 → α3 = α12 α13 corresponds to an operator.
For all the variants αi and αj similarly placed, the
rotations αij are equal and correspond to the same
operator On. First, naturally but naively, it was thought
that the set of rotations On associated to a classical
composition law (matrix multiplication) forms a group.
The composition table of this “group” can be easily
deduced from the list of pair of variants (αi, αj) asso-
ciated to each operator Oij by defining that Oij Okl exists
if and only if j = k and the result is then Oil. Surprisingly,
the composition does not produce only one solution but
a set of solutions [28]. The composition of operators
seems to appear as a multivalued function! This strik-
ing point has led us to study more deeply what is the

Fig. 3. Ti–6Al–4V (powder metallurgy): Reconstruction of the β-parent grains by the neighbor-to-neighbor method (with the Channel 5 software)
with a tolerance of (a) 2° and (b) 5°. The corresponding error probability is given in Fig. 2(b). The white borders characterize the grain boundaries that
correspond to operators with a tolerance of 2°. (For interpretation of the references to colour in this figure legend, the reader is referred to the web
version of this article.)
392 C. Cayron et al. / Materials Characterization 57 (2006) 386–401

Fig. 4. 16MND5-R steel: Reconstruction of the parent grains from the neighbor-to-neighbor method (with the Channel 5 software) assuming a NW
OR with a tolerance of (a) 1°, (b) 2° and (c) 3°. The corresponding error probability is given in Fig. 2d, lower curve. The microbar represents 100 μm.
The original EBSD map (not reconstructed) is given in Fig. 8a.
 C. Cayron et al. / Materials Characterization 57 (2006) 386–401 393

Fig. 5. 16MND5-R steel: Reconstruction of the parent grains from the neighbor-to-neighbor method (with the Channel 5 software) assuming a KS OR
with a tolerance of (a) 1°, (b) 2° and (c) 3°. The corresponding error probability is given in Fig. 2d, upper curve. The microbar represents 100 μm.
394 C. Cayron et al. / Materials Characterization 57 (2006) 386–401
algebraic structure formed by the variants and the op-
erators. We have recently proved that such a structure is
actually a groupoid [29].
4.2. Definition and main properties
Let us describe the most important results of the
study [29]:
– Each variant αi is algebraically identified to a coset
αi = giβHβ, where giβ is a symmetry matrix of Gβ
the point group of the parent phase, where
Hβ = Gβ ⋂ TNGα TN− 1 is a subgroup of Gβ also
called the intersection group, and where TN is a
transformation matrix from the parent crystal to one
of the daughter crystals. The number of variants is
Nα = ∣Gβ∣ / ∣Hβ∣.
– Each operator Onα from a variant αi to another αj
is algebraically identified to a double-coset
Onα = αij = αi− 1 αj = Hβ gijβ Hβ where gijβ = (giβ)− 1 gjβ.
The variants αi and αj are called respectively the
source and the target of the operator Onα. Each
operator can also be written as a set of variants
Onα = {αk}.
– The set of variants associated to the set of operators
constitutes a groupoid. This algebraic structure en-
larges the notion of group by clearly separating the
objects (here the variants) from the arrows that link
these objects (here the operators). In a group, since the
neutral element acts as a reference these two notions
are not distinguished, and one can speak equivalently
of elements or operations. The composition law of
groupoid is very natural: one can compose the
operator that links the variant αi to the variant αj
with the operator that links the variant αk to the variant
αl if and only if αj = αk. We have shown that actually
this composition is a multivalued composition.
– A general method that determines if two daughter
variants αi and αj can be inherited from more than
one parent crystal was described.
– A computer program has been written to calculate all
these properties for any structural transition.
4.3. Theoretical results for Burgers and martensitic
transitions
New results have been obtained in [29] and ex-
tensively described for the Burgers transitions. For
example it was proved that Nβ the number of variants of
the inverse Burgers transition, calculated in [10] and [14]
(Nβ = 6) results of a general equation Nα ∣Gα∣ = Nβ ∣Gβ∣.
It was also shown that a distinction is possible between
an operator between variants (ambivalent operator) and
an operator from one variant to another (polar operator).
It means that the sign of δ in the pair (∣δth∣min, Uth)
representing an operator is important. Moreover, it was
proved that, contrary to the proposals in [10], sometimes
three α-daughter variants are not enough to determine
the β-parent crystal.
The results obtained with the martensitic transforma-
tions were only briefly reported in [29]. We give here
more details for the martensitic transformation with a
NW OR (the tables for the KS OR are too big to be
presented). Our computer program calculates the
intersection group Hγ = Gγ ⋂ TNGα TN− 1 (this group is
given in Table 2) and then calculates the set of variants
(i.e. the quotient set Gγ/Hγ): any martensitic variant
takes the form αi = giγ Hγ. The variants are numbered and
represented in Fig. 1a. Then, the operators are computed
by calculating the distinct products of sets Onα = αi− 1 αj =
{αk}. We found that there are 6 operators for the mar-
tensitic NW transformation (without the identity) and not
only 5 as reported in [18] because two complementary
polar operators were distinguished. The operators are
given in Table 3 with their pairs of variants (source,
target). For any operator Onα, the total set of equivalent
rotation matrices is Ttαi→αj = TN− 1 Gγ gijγ Gγ TN with
gijγ ∈ Onα (see remark 6 of [29]). This set has also been
calculated and expressed by a set of pairs of angle and
axis (δkth, Ukth) used in Eq. (2). Only rotations with
special angles (minimum or 60°, 90°, 120°, 180°) are
reported in Table 3 with their corresponding axis. The
entire information on the variants and on their operators
can be summed up in the composition table of the
α
groupoid given by (Om ,Onα) → (Omα −1 α
) On = {Oqα} = {Oqα
α α α
such that Oq = αij with Om = α1i, On = α1j} as presented in
Table 4. This table proves that, if only the operators are
considered, the composition of operators is not a
monovalued function but a multivalued one. We will
see how Table 3 and 4 can be used very easily to verify
the coherence of the operators that link grains assumed
to be inherited from the same parent crystal. Moreover,
the possible parent crystals of two daughter variants
have been calculated according to [29], and the
minimum number of distinct variants required to
determine without ambiguity the parent crystal has
been calculated: at maximum 4 variants are required for
a NW OR, and 7 for a KS OR. For example, in the case
of the NW OR, the knowledge of the triplet of variants
(α1, α5, α9) is not enough because two twin γ-parent
crystals are possible: since the variants of this triplet
have their (110)α planes that lie in the same (111)γ plane
(Fig. 1a), a mirror symmetry through the (111)γ plane
does not change the variants but changes the γ crystal
 C. Cayron et al. / Materials Characterization 57 (2006) 386–401 395

Table 2 and axis that corresponds to an operator Onα within

Intersection groups Hγ and Hα for a martensitic transition with a NW the tolerance interval of ε, i.e.
OR
Hγ ≤ Gγ ψ Hα≤ Gα minkn fmaxfjdexp exp
ij −dkn gj; jðUij ; Ukn Þjg V e:
th th

E → E
I → I
5.1ii. ∀ (Gi, Gj, Gk) ∈ (Snexp )3, if we call Gij ≈ε Oqα and
(y x z) = σdb → (x y z̄) = σh Gik ≈ε Orα, Gjk ≈ε Osα then it should be checked
(ȳ x̄ z̄) = C2b → (x̄ ȳ z̄) = C2 that Osα ∈ (Oqα ) − 1 Orα given by the groupoid
These groups are subgroups of Gγ and Gα respectively; they are linked
by an isomorphism ψ. The symmetry elements constituting these
groups are written with the Jones, and with the Bradley and Cracknel Table 3
representations. See [27] for details. For a martensitic transition with a NW OR, list of the operators Oαn and
their corresponding variants (source and target) verifying Oαn = αij
into one of its Σ3 twins. It is the same case with the List of pair of variants (αi, αk), Rotation angle (°) and
sextuplet (α1, α5, α9, α13, α17, α21) as shown in Fig. 1b. source and target of the corresponding axis
operator Oαn
Another point that will be used in the following is the
notion of equivalent configurations of variants. The Python Oα0 (1, 1), (2, 2), (3, 3), (4, 4), 0°, 90° [1 0 0], 120° [1 1 1],
(5, 5), (6, 6), (7, 7), (8, 8), 180° [1 1 0]
program that generates the variants uses a unique
(9, 9), (10, 10), (11, 11),
configuration of variants that is, in the case of martensitic (12, 12)
NW transformation, C0 = (α1, α2, α3, α4, α5, α6, α7, α8, α9, Oα1 (1, 2), (1, 3), (2, 1), (2, 4), 13.76° [11 11 1], 90° [6 1 0],
α10, α11, α12). However, due to the internal symmetry of the (3, 1), (3, 4), (4, 2), (4, 3), 120° [7 6 5], 180°
austenitic parent crystal, this configuration is completely (5, 6), (5, 7), (6, 5), (6, 8), [138 136 23]
(7, 5), (7, 8), (8, 6), (8, 7),
equivalent to other ones, for example to C(11̄0) = (α1, α3, α2,
(9, 10), (9, 11), (10, 9),
α4, α9, α11, α10, α12, α5, α7, α6, α8) obtained from C0 by a (10, 12), (11, 9), (11, 12),
mirror symmetry through the plane (11̄0) of the γ-parent (12, 10), (12, 11)
crystal. All the equivalent configurations are calculated Oα2 (1, 4), (2, 3), (3, 2), (4, 1), 19.47° [1 0 0], 180° [7 5 0]
with the Python program used in [29]. (5, 8), (6, 7), (7, 6), (8, 5), 180° [7 5 0]
(9, 12), (10, 11), (11, 10),
We describe in the next section how these results can
(12, 9)
be easily used to quickly reconstruct the parent grains Oα3 (1, 5), (1, 9), (2, 7), (2, 12), 60° [1 1 0], 120° [1 1 0], 180°
even in highly deformed materials. It is a general (3, 8), (3, 10), (4, 6), (4, 11), [11 11 9]
method, but in all the following, the examples will be (5, 1), (5, 9), (6, 4), (6, 11),
given for the martensitic NW transformation. (7, 2), (7, 12), (8, 3), (8, 10),
(9, 1), (9, 5), (10, 3), (10, 8),
(11, 4), (11, 6), (12, 2), (12, 7)
5. Application to the reconstruction of the parent Oα4 (1, 8), (1, 12), (2, 6), (2, 9), 53.69° [−946 − 924 301], 90°
grains (3, 5), (3, 11), (4, 7), (4, 10), [−138 − 136 23], 120°
(5, 4), (5, 12), (6, 1), (6, 10), [−40 −28 − 5]
5.1. Coherency of the set of grains (7, 3), (7, 9), (8, 2), (8, 11),
(9, 4), (9, 8), (10, 2), (10, 5),
(11, 1), (11, 7), (12, 3), (12, 6)
As presented in Section 3, it is very likely that the Oα5 (1, 7), (1, 10), (2, 5), (2, 11), 50.05° [4 4 3], 120° [21 10 0],
transformation between two martensitic grains G1 and (3, 6), (3, 9), (4, 8), (4, 12), 180° [231 147 110]
G2 on an experimental EBSD map will be accidentally (5, 2), (5, 11), (6, 3), (6, 9),
close to a theoretical operator, even with tolerance angles (7, 1), (7, 10), (8, 4), (8, 12),
(9, 3), (9, 6), (10, 1), (10, 7),
as small as ε = 3°. Therefore, G1 and G2 are often
(11, 2), (11, 5), (12, 4), (12, 8)
wrongly reunified with the neighbors-to-neighbors Oα6 (1, 6), (1, 11), (2, 8), (2, 10), 53.69° [946 924 −301], 90°
method. It is possible to avoid this problem while (3, 7), (3, 12), (4, 5), (4, 9), [138 136 − 23], 120° [40 28 5]
keeping large tolerance angles ε with the following (5, 3), (5, 10), (6, 2), (6, 12),
approach. For any group of n grains Snexp = {G1, G2,…Gn} (7, 4), (7, 11), (8, 1), (8, 9),
(9, 2), (9, 7), (10, 4), (10, 6),
supposed to be inherited from the same parent crystal, it
(11, 3), (11, 8), (12, 1), (12, 5)
must be verified that:
All the operators contain some rotations; the rotations with the
minimum angle and some special angles (60°, 90°, 120° or 180°) are
5.1i. ∀(Gi, Gj)∈ (Snexp)2, ∃ Okα ∈ Oα such that, Gij ≈ε Okα, given in the last column with their corresponding axis (in the source
i.e. Gi and Gj are linked by a transformation Gij daughter crystal). The operators 4 and 6 are complementary polar
expressed by a pair (δexp, Uexp)ij of rotation angle operators, the other are ambivalent.
396 C. Cayron et al. / Materials Characterization 57 (2006) 386–401
Table 4
Composition table of the groupoid Gγ → α for a martensitic transition
with a NW OR
The table gives (Oαm, Oαn ) → Oαm = {Oαq } = {Oαq such that Oαq = αij with
Oαm = α1i, Oαn = α1j}. Only the indexes q of Oαq are noted in the
resulting table. For each operator Oαn , the corresponding variants αi
such that Oαn = {α1i} are also reported. For example the composition
of the operators Oα3 by Oα4 is (Oα3 )− 1 Oα4 = {Oα2 , Oα4 }. This result
comes from the fact that (Oα3 )− 1 = {α51, α91}, Oα4 = {α18, α112}.
composition table. This means that all the triplets
(Gi, Gj, Gk) should be coherent.
5.1iii. ∀Gi ∈ Snexp, ∃ a unique pi ∈ [1, Nα] such that
Gi ≈ αpi. This means that for any grain Gi there is
one possible theoretical variant αpi. This index is
deduced from the groupoid composition table
during the step 5.1ii.
The “coherence checking” by comparison to pre-
calculated theoretical groupoid data is the main
idea of the new reconstruction method proposed
here. Now, many distinct approaches can be per-
formed on this base, the one we call “nucleation/
propagation” method will be described in the
following sections. This appellation is purely al-
gorithmic; indeed, one may note that we actually
want to inverse the arrow of time (to know how
the structure was before the transition) but we do
not simulate the inverse transformation (like a re-
heating for example). These two situations are
fundamentally different for reconstructive trans-
formations due to their irreversible character (see
the discussion in [29]). An intrinsic difficulty
relies on the angular proximity of some operators;
for instance, one may notice that for a NW mar-
tensitic transformation, O1α and O2α, and O5α and
O6α are very close operators (both rotation axis
and rotation angles are very close, see Table 3).
This proximity can lead to some misindexations
of the operators and variants during the first steps
of the reconstruction. A progressive angular
tolerance is introduced to take into account this
problem: conditions 5.1i and 5.1ii are tested with
a low angular tolerance ε but, if no solution is
found, the tolerance is discretely increased until a
solution has been found. If no solution is found
and if ε becomes higher than a fixed value εmax, it
is concluded that the grains are not coherent.
5.2. Nucleation step
The first step consists in starting the reconstruction
with a small set of grains that are “quasi-surely” daughter
of the same parent crystal. For this purpose, a triplet of
adjacent grains Snexp = (G1, G2, G3) is searched on the
experimental EBSD data verifying the coherence condi-
tions explained in Section 5.1 with a progressive and very
small angular tolerance ε = 1°, 2°, and ε max
nucl
= 3°. Indeed,
even at the maximum tolerance angle εmax nucl
= 3°, the
probability to wrongly reunify two grains is 7% with a
NW OR (see Fig. 4b), which means that the probability of
finding three random grains linked by operators is
negligible (0.073 = 0.03%). Once this triplet has been
found, a grain of S3exp is arbitrarily indexed as variant α1
(G1 ≈ α1). The two other grains are then identified to
theoretical variants such that these ones are in agreement
with the composition table of operators. To illustrate our
mind, let us consider three grains G1, G2 and G3 with, for
example, G12 ≈ O3α, G13 ≈ O5α and G23 ≈ O6α as shown in
Fig. 6. The coherence of the operators is verified because
O6α ∈ (O3α)− 1O5α (see Table 4). Moreover, the information
on the operators helps us to index the variants. If we
choose G1 ≈ α1 then, since G12 ≈ O3α, there are only two
possibilities to index G2: G2 ≈ (α5 or α9), and in the same
way, there are two possibilities to index G3: G3 ≈ (α7 or
α10). Furthermore, since G23 ≈ O6α, the only possible
solutions are (G1, G2, G3) ≈ (α1, α5, α10) or (α1, α9, α7).
These two solutions are equivalent because they belong to
two equivalent configurations C0 and C(11̄0). Consequent-
ly, one can arbitrarily choose the solution S3th = (α1, α5,
α10) without loosing any information. Now, we will make
this “nucleus” grow to reconstruct the entire parent grain
that contains (G1, G2, G3).
5.3. Growth step
We consider the previous “nucleus” (G1, G2, G3).
Among all its neighboring grains we find those which
are coherent with it. More precisely, we consider a new
grain G4 (that is for example neighbor of G2), and we
want to know if (G1, G2, G3, G4) is a coherent set of
grain. For this purpose, the triplets (G1, G2, G4), (G2, G3,
 C. Cayron et al. / Materials Characterization 57 (2006) 386–401 397

G1 ≈ α1
α α
G12 ≈ε O3 G13 ≈ε O5
G2 ≈ α5 or α9 α
G23 ≈ε O6 G3 ≈ α7 or α10
Fig. 6. Nucleation step: Determination of a triplet of grains (G1, G2,
G3) that verifies the groupoid coherence with a progressive tolerance
angle from ε = 1° to possibly εnucl
max = 3°. If the coherence is verified the
three grains are assumed to be inherited from the same parent crystal
and will be considered as a nucleus for an algorithmic growth.
G4), (G1, G3, G4) are considered with a progressive
tolerance angle ε = 3°, 6°, 9° or ε = εmaxgrowth
= 12°. This
high value was chosen according to the intragranular
deformation of the martensitic steel. It allows to de-
termine an acceptable solution between two antithetical
situations: a tolerance of 3° is often too small to identify
an operator due to some intragranular deformations and
a tolerance of 12° is quite high and leads to different
possibilities when choosing the operator, which in-
creases the program complexity and reduces its speed.
To illustrate our mind, let us consider that the grain G4 is
found to be linked to (G1, G2, G3) in the following way:
G42 ≈ O1α, G43 ≈ O3α and G41 ≈ O6α with ε = 3°, as shown
in Fig. 7. This solution is impossible because on the one
hand G23 ≈ O6α (see previous section) and on the other
−1
hand G23 = G42 G43 ∈ (O1α ) − 1 O3α = {O3α , O5α }. Now
imagine that by increasing the tolerance to ε = 9° another
solution appears: G42 ≈ O2α, G43 ≈ O3α and G41 ≈ O6α. We
keep this solution because it is coherent and the grain G4
has a unique indexation: G4 = α8. This growth mode can
be performed recursively for each grain which is in the
neighborhood of the growing nucleus Snexp. Of course,
each new grain Gn+1 which is candidate to incorporate
the set Snexp should fulfill three conditions such that the
exp
potential nucleus Sn+1 obeys the coherency conditions
5.1i and 5.1ii. These conditions become:
5.3i. ∀Gi, ∈ Snexp, ∃ Okα ∈ Oα such that Gi(n+1) ≈ε Okα,
with ε = 3°, 6°, 9° or 12°. This means that the
grain Gn+1 should be linked by an operator to all
the grains of the growing nucleus (with a
maximum tolerance angle of 12°).
5.3iia. ∀ (Gi, Gj) ∈ (Snexp ) 2 , if we call Gij ≈ε Oqα
(obtained from the previous steps of the recur-
sive growth), and G(n+1)i ≈ε Okα, G(n+1)j ≈ε Olα
(obtained from the condition 5.3i), then it
should be checked that Oqα ∈ (Okα)− 1Olαof the
groupoid composition table. This means that all
the triplets (Gi, Gj, Gn+1) should be coherent.
5.3iib. ∃ p ∈ [1,Nα] such that ∀(Gi, Gj, Gn+1) tested in
iia the solution is Gn+1 ≈ αp. This means that
from all the tested triplets (Gi, Gj, Gn+1), only
one possible theoretical variant αp for the grain
Gn+1 can be deduced.

G1 ≈ α1
α
α G13 ≈ε O5
G12 ≈ε O3

G2 ≈ α5 α G3 ≈ α10
G23 ≈ε O6

α α
G41 ≈ε O6 G43 ≈ε O3
α
G42 ≈ε O2

G4 ≈ α8

Fig. 7. Growth step: Determination of the grains, in the neighborhood of the nucleus (here G4) that verifies the coherence of (G1, G2, G3, G4), i.e. the
coherence of (G1, G2, G4), (G1, G3, G4), (G2, G3, G4) with a progressive angular tolerance from ε = 3° to possibly εgrowth
max = 12°.
398 C. Cayron et al. / Materials Characterization 57 (2006) 386–401

In practice however, due to the increasing number of
triplets — there are C(2,n) triplets with Snexp, the condition
5.3ii is obeyed only with a maximum of 10 triplets as soon
as n ≥ 5. Two modes have been tested: a global mode
where the triplets are randomly chosen in the entire
growing nucleus Snexp or a local mode where the triplets
are chosen only in the neighborhood of the candidate
grain Gn+1. Since the local mode gives better results for
highly deformed materials, it is used to reconstruct the
austenitic grains in steels (the deformations are probably
due to the phase transformation stresses).
However, the first solution found in 5.3iia with the
lowest tolerance angle ε is not always the best one,
and sometimes another solution, coherent with the
complete growing nucleus, can been found at higher
tolerance angles with the operators close to those
found in the first solution. In addition, Gn+1 can obey
5.3iia, but some previous variant misindexations in
Snexp impede a completely coherent indexation of Gn+1
and make the step 5.3iib fail. The determination of the
“best” solution in the first steps of the growing
process while accepting angular tolerances as high as
12° is very difficult and time-consuming. Therefore,
we decided to keep the first solution found at the
lowest angular tolerance (although it is not always the
“best” one) and, to be able to do that, we have relaxed
the strict condition 5.3ii by defining a “misindexation”
parameter M. Let us explain in details. Each step
5.3iia is followed by 5.3iib where we deduce an index
p but, although 5.3iia is checked, this index is not
always the same for all the tested pair (Gi, Gj) (5.3iib
is then not verified) and sometimes no index can be

Fig. 8. Automatic parent grain reconstruction for the 16 MND5-R martensitic steel assuming a NW OR. (a) Original EBSD map of the martensitic
grains, (b) reconstructed austenitic grains with εnucl
max = 3°, εmax = 12° and Mmin = 0.5.
growth
 C. Cayron et al. / Materials Characterization 57 (2006) 386–401 399

found for the same raisons we have explained (we
write then p = − 1). The misindexation parameter is the
maximum number of occurrences of the same variant
index p divided by the number of times that the test
5.3ii has been performed. For example, if Gn+1 has
been tested with 10 triplets (i.e. the limit we have
chosen on the number of tests) and if the result of the
tests is the list of indexes (2,−1,2,3,2,−1,2,−1,2,2),
then M = 6/10. We have to choose an acceptable limit
for this parameter Mmin above which the candidate
grain Gn+1 is incorporated in the growing nucleus
Snexp. We will see in the next section that Mmin = 0.5
gives satisfying results.
Roughly speaking, each parent grain reconstructed
with the nucleation/propagation method is constituted
by the daughter grains that are all linked coherently
with a maximum tolerance angle of εmax growth
(the
transformations between the variants are close to the
operators and these ones verify the groupoid compo-
sition table). However, only a ratio of daughter grains
greater than Mmin is correctly indexed due to the large
tolerance angles. In this reconstruction method the
parameter εmaxgrowth
does not play a key role (it must be
adjusted to the level of intragranular deformation of
the material that is studied). Let us recall that at
εmax
growth
= 12° the reconstruction by the neighbor-to-

Fig. 9. Automatic parent grain reconstruction for the 16 MND5-K martensitic steel assuming a NW OR. (a) Original EBSD map of the martensitic
grains, (b) reconstructed austenitic grains with εnucl
max = 3°, εmax = 12° and Mmin = 0.5. The scale is the same as in Fig. 8.
growth
400 C. Cayron et al. / Materials Characterization 57 (2006) 386–401
neighbor method fails completely even with Ti alloys
(see Fig. 2). With the method proposed here, large
deformations might be tolerated; the price to pay is the
uncertainty on the indexes of the variants inside the
parent grain, which takes the form of the new
parameter Mmin.
5.4. Results and discussions
We give the results of the reconstruction with
εmax
nucl
= 3°, εmax
growth
= 12° and Mmin = 0.5 for the martensitic
16MND5 steels R and K in Figs. 8 and 9, respectively.
Each original EBSD map has nearly 106 pixels. More
than 2000 daughter grains have been treated and the
reconstruction takes 2 h on a 500 MHz PC with a
program written in Python language (and not optimized
yet). Only some details of the maps would be modified
if, for example, we would have chosen εmax growth
= 15° and
Mmin = 0.7. We find these reconstructed maps very
realistic: only a few small martensitic grains remain
isolated, and one may observe convex and straight
boundaries between the prior reconstructed austenitic
grains as well as many triple grain junctions, which is
usual in classical metallography. Such features are not
obtained with the neighbor-to-neighbor method. The
color chosen for each parent grain in Figs. 8 and 9
corresponds to the color of one of its daughter grains;
but not to its orientation. Indeed, the reconstruction has
been done without calculating the orientation of the
parent crystals. This is also an important feature of our
method: there is no equation to solve and only a few
calculations are needed (most of the program consists
in the comparison of numbers!). If the maps of the
two kinds of steels are compared at the same scale,
one may notice that the austenitic parent grain size in
the K steel is more dispersed (10–100 μm) and in
average smaller than in the R steel (30–50 μm). This
is the only mesoscopic microstructural difference
between these two steels. A previous study [3] has
shown that the K steel contains far more nanometric
AlN particles at grain boundaries than the R steel.
Therefore, the smaller and more heterogeneous grain
size in the K steel could be explained by these AlN
particles that have impeded the grain growth during
the austenitization.
More studies are still required to better determine the
variant indexes inside each parent grain and then de-
termine the parent grain orientations. It will be in-
teresting, for example, to see if the straight boundaries in
Fig. 9b correspond to the twin boundaries of the
austenitic grains. Moreover, some specially heat-treated
steels (in which the prior austenitic grains are decorated
by coarse carbides) will be studied and reconstructed in
order to validate the method.
6. Conclusions
We have shown that the parent grain reconstruction
by the neighbor-to-neighbor method can be applied
only with very small tolerance angles (around 5° for a
Burgers transformation, 4° for a NW martensitic
transformation and 2° for a KS martensitic transfor-
mation), which implies that the materials are not too
much deformed. Experimentally speaking, this condi-
tion is rarely observed because the phase transforma-
tion itself leads to very high stresses and deformations
(due to the volume change of the lattices). This effect
is limited in Ti alloys, which explains why the parent
grain reconstruction by the neighbor-to-neighbor
method works satisfactorily, but is very important in
steels where intragranular deformations higher than
10° are frequently observed. Therefore, we have
proposed a new fully automatic method that tolerates
high angular deformations. This method is based on
the groupoid structure formed by the variants and their
operators (described in a recent study [29]). In an
experimental EBSD map, a triplet of neighbor grains
that verifies the groupoid composition table is
searched with a very low tolerance angle (≤3°).
Then, we make this “nucleus” grow by considering its
neighboring grains as candidates, and by retaining
them if they obey some conditions of coherence. The
“nucleation/growth” process is repeated until no more
new nucleus can be found. This method is quick and
robust and allows the identification of a very high
number of parent grains. It needs mainly one
parameter, the tolerated misindexation parameter
Mmin that roughly corresponds to the maximum
number of bad indexation of grains inside a parent
grain due to the intrinsic angular proximity between
some theoretical operators. Promising results have
been obtained in the reconstruction of the prior
austenitic grains in martensitic steels assuming a
NW OR.
Acknowledgments
The authors wish to thank Dr. Gentzbittel for
providing the 16MND5 steels, Dr. Jouneau for his
help in Python programming and Dr. Galy of Synergie 4
for his precious training and advices on the Channel 5
software. We also acknowledge all the members of the
HKL technology team for their impressive Channel 5
software, which made this study possible.
 C. Cayron et al. / Materials Characterization 57 (2006) 386–401
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