Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron
Based on the difference in diffusion mechanisms of substitutional and interstitial atoms and using molecular dynamics simulation of hydrogen migration, it is shown that accelerated hydrogen flux in the polycrystalline iron observed during cathodic charging cannot originate from the enhanced hydrogen...
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Інститут металофізики ім. Г.В. Курдюмова НАН України
2017
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| Cite this: | Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron / V.G. Gavriljuk, S.M. Teus // Металлофизика и новейшие технологии. — 2017. — Т. 39, № 4. — С. 457-464. — Бібліогр.: 32 назв. — англ. |
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| citation_txt | Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron / V.G. Gavriljuk, S.M. Teus // Металлофизика и новейшие технологии. — 2017. — Т. 39, № 4. — С. 457-464. — Бібліогр.: 32 назв. — англ. |
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| description | Based on the difference in diffusion mechanisms of substitutional and interstitial atoms and using molecular dynamics simulation of hydrogen migration, it is shown that accelerated hydrogen flux in the polycrystalline iron observed during cathodic charging cannot originate from the enhanced hydrogen grain-boundary diffusion. A possible role of grain-boundary cracking is supposed.
Основываясь на отличиях механизмов диффузии атомов замещения и внедрения и используя моделирование методом молекулярной динамики миграции водорода, показано, что ускоренный поток водорода в поликристаллическом железе, который наблюдается в процессе катодного наводораживания, не может быть следствием ускоренной зернограничной диффузии водорода. Рассмотрена возможная роль зернограничного растрескивания.
Ґрунтуючись на відмінностях механізмів дифузії атомів заміщення та втілення і використовуючи молекулярно-динамічні розрахунки міґрації атомів Гідроґену, показано, що прискорений потік водню в полікристалічному залізі, який спостерігається в процесі катодного наводнення, не може бути наслідком прискореної зерномежової дифузії водню. Розглядається можлива роль зерномежового розтріскування.
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457
ДЕФЕКТЫ КРИСТАЛЛИЧЕСКОЙ РЕШЁТКИ
PACS numbers: 61.43.Bn, 61.72.J-, 61.72.Mm, 66.30.J-, 67.63.Cd, 67.63.Gh
Hydrogen Grain Boundary Segregation and Migration
in the Alpha-Iron
V. G. Gavriljuk and S. M. Teus
G. V. Kurdyumov Institute for Metal Physics, N.A.S. of Ukraine,
36 Academician Vernadsky Blvd.,
UA-03142 Kyiv, Ukraine
Based on the difference in diffusion mechanisms of substitutional and inter-
stitial atoms and using molecular dynamics simulation of hydrogen migra-
tion, it is shown that accelerated hydrogen flux in the polycrystalline iron
observed during cathodic charging cannot originate from the enhanced hy-
drogen grain-boundary diffusion. A possible role of grain-boundary cracking
is supposed.
Key words: hydrogen diffusion, grain boundaries, molecular dynamics simu-
lation.
Ґрунтуючись на відмінностях механізмів дифузії атомів заміщення та
втілення і використовуючи молекулярно-динамічні розрахунки міґрації
атомів Гідроґену, показано, що прискорений потік водню в полікристалі-
чному залізі, який спостерігається в процесі катодного наводнення, не
може бути наслідком прискореної зерномежової дифузії водню. Розгляда-
ється можлива роль зерномежового розтріскування.
Ключові слова: дифузія водню, межі зерен, молекулярна динаміка.
Основываясь на отличиях механизмов диффузии атомов замещения и
внедрения и используя моделирование методом молекулярной динамики
миграции водорода, показано, что ускоренный поток водорода в поликри-
сталлическом железе, который наблюдается в процессе катодного наводо-
раживания, не может быть следствием ускоренной зернограничной диф-
фузии водорода. Рассмотрена возможная роль зернограничного растрес-
кивания.
Corresponding author: Valentin Genadievich Gavriljuk
E-mail: gavr@imp.kiev.ua
Please cite this article as: V. G. Gavriljuk and S. M. Teus, Hydrogen Grain Boundary
Segregation and Migration in the Alpha-Iron, Metallofiz. Noveishie Tekhnol., 39, No. 4:
457–464 (2017), DOI: 10.15407/mfint.39.04.0457.
Ìåòàëëîôèç. íîâåéøèå òåõíîë. / Metallofiz. Noveishie Tekhnol.
2017, т. 39, № 4, сс. 457–464 / DOI: 10.15407/mfint.39.04.0457
Îòòèñêè äîñòóïíû íåïîñðåäñòâåííî îò èçäàòåëÿ
Ôîòîêîïèðîâàíèå ðàçðåøåíî òîëüêî
â ñîîòâåòñòâèè ñ ëèöåíçèåé
2017 ÈÌÔ (Èíñòèòóò ìåòàëëîôèçèêè
èì. Ã. Â. Êóðäþìîâà ÍÀÍ Óêðàèíû)
Íàïå÷àòàíî â Óêðàèíå.
mailto:gavr@imp.kiev.ua
458 V. G. GAVRILJUK and C. M. TEUS
Ключевые слова: диффузия водорода, границы зёрен, молекулярная ди-
намика.
(Received March 15, 2017)
1. INTRODUCTION
The enhanced grain boundary hydrogen permeation has been a topic of
many experimental studies since the eighties, e.g. [1–6]. A feature of
those studies was a huge scattering of the enhancement ratio in rela-
tion to bulk permeation, e.g., in the experiments with hydrogen-
charged nickel, it was constituted as 2 [5], 2 to 7 [6], 8 to 17 [4], 60 to
100 [3]. At the same time, the enhanced hydrogen migration along the
grain boundaries was not confirmed in [7, 8], and moreover, the oppo-
site results were obtained in [9, 10].
Recently, Koyama et al. [11] have studied hydrogen location
throughout the surface of a hydrogen-charged polycrystalline iron us-
ing a technique of silver decoration earlier developed in [12–16]. In
contrast to previous studies, silver decoration was used directly in the
course of hydrogen permeation. Hydrogen visualization was needed to
correlate the cracking events with presence of local hydrogen because,
as it is claimed by the authors [11], ‘the factors causing the cracking
are preferential diffusion and the segregation of hydrogen on or in the
vicinity of the grain boundaries’.
Three main results were obtained using hydrogen visualization by
means of silver decoration of hydrogen atoms:
(i) a significant delay, 30 min against 20 s, in comparison with the cal-
culated time for hydrogen permeation through the full thickness of the
specimen;
(ii) the difference in hydrogen diffusivity between grain boundary and
grain interior is claimed to be small compared to the absolute value of
bulk diffusivity;
(iii) the permeated hydrogen atoms are located preferentially at the
grain boundaries, and, based on this observation, it is claimed that
grain boundaries are the sites with maximum hydrogen flux, which is
in consistency with experimental data in [1–6] and at variance with the
data in [7–10].
The aim of this paper is to discuss the interpretation of the above-
mentioned experimental data about the hydrogen grain-boundary mi-
gration in comparison with a computer modelling using molecular dy-
namics.
2. MODELLING
To simulate the hydrogen permeation process, a single crystal of pure
HYDROGEN GRAIN BOUNDARY SEGREGATION AND MIGRATION IN THE -Fe 459
iron having the b.c.c. structure and dimensions of about 90 180 85 Å
3
was constructed with crystallographic orientations <100>, <010> and
<001> (see about details [17, 18]).
The symmetric tilt grain boundary 5(310)[001] was generated
within the framework of the coincidence site lattice (CSL) theory [19,
20]. The grain boundary plane was created orthogonal to the surface
along <100> crystal orientation. Initially, the hydrogen atoms were
homogenously distributed on the crystal surface along <010> crystal-
lographic axis, i.e. orthogonal to the grain boundary plane.
In the course of experimental measurements of hydrogen permea-
tion, the electric potential is always applied to create a hydrogen flux
in a sample. To realize the same condition for simulations, an addition-
al force was applied to all hydrogen atoms along the <100> axis. The
value of this force should satisfy two requirements: (i) it should pro-
vide the movement of hydrogen atoms along the force direction, in-
stead of random walk; (ii) the energy created by this additional force
component should not significantly exceed the activation enthalpy of
hydrogen migration, otherwise the difference between the hydrogen
movement in the bulk and in the grain boundary will be hidden. The
temperature of simulation was equal to 300 K.
The result of simulation of hydrogen permeation in the iron crystal
containing the grain boundary 5(310)[001] is presented in Fig. 1.
Starting from the homogeneous distribution of hydrogen atoms on the
Fig. 1. Molecular dynamics simulation of hydrogen penetration in the -iron
crystal with 5(310)[001] special grain boundary. Initially, the hydrogen at-
oms were homogeneously distributed on the surface of the simulated crystal.
A representation of hydrogen atoms redistribution is given in the insert.
460 V. G. GAVRILJUK and C. M. TEUS
one side of the crystal, the concentration profile is being significantly
modified with time. As it is seen, the average penetration distance of
hydrogen atoms in the grain boundary is smaller than in the bulk,
which is the evidence of retarded hydrogen migration along the grain
boundaries.
At the same time, separate calculations of activation enthalpy of
hydrogen migration have been carried out for three grain boundaries,
5(310)[001], 17(410)[001] and 25(710)[001]. The obtained results
are presented in Table 1. The data for the enthalpy of bulk hydrogen
diffusion are in a perfect consistency with the experimental activation
enthalpy obtained in [21, 22], whereas the activation enthalpy for hy-
drogen diffusion along the grain boundaries is always higher in com-
parison with that of bulk diffusion.
3. DISCUSSION
First, it is worth noting that the calculations of the expected hydrogen
permeation in their experiment were performed by the authors of [11]
for the bulk migration of hydrogen atoms, which ignores the existence
of grain boundaries. Therefore, the delay in hydrogen visualization
observed in [11] can be interpreted as an indirect evidence for retarded
hydrogen diffusion due to grain boundaries.
Second, in their statements concerning hydrogen diffusivity at
grain boundaries and in the grain interior, the authors [11] proceed
from the data by Hagi et al. [16] where the bulk diffusivity of hydro-
gen in the pure iron is claimed to be independent of the existence of
grain boundaries at ambient temperature.
However, the rate of hydrogen permeation through a membrane of
certain thickness is obtained in [16] as a solution of the diffusion equa-
tion given by Fick’s second law. The diffusion coefficient is then de-
rived due to application of theoretical results to experimental meas-
urements of hydrogen permeation. Such an approach could be correctly
applied only to the case of hydrogen diffusion in single crystals, which
TABLE 1. Characteristics of grain boundaries and their contribution to hy-
drogen migration, according to molecular dynamics calculations.
Type
of grain boundary
Misorientation
angle,
Energy,
mJ/m2
Activation enthalpy
for hydrogen migration, eV
Bulk 0.037 0.004
5(310)[001] 36.87 1073 0.314 0.017
17(410)[001] 28.07 1102 0.341 0.011
25(710)[001] 16.26 1023 0.244 0.001
HYDROGEN GRAIN BOUNDARY SEGREGATION AND MIGRATION IN THE -Fe 461
is confirmed by a reasonable agreement with the experimental data.
The application of the same model to polycrystalline samples needs to
take into account the segregation factor because of the well-known af-
finity of hydrogen atoms with the grain boundaries. Such a correction
has not been done in [16]. With this correction, the diffusion coeffi-
cient in the polycrystalline iron should be smaller than in the single
crystal.
Furthermore, the Arrhenius curve D vs. 1000/T for hydrogen in the
polycrystalline iron is obtained to be nonlinear in [16] and such behav-
iour has been attributed to a trapping effect of grain boundaries at
temperatures below 298 K. This interpretation is not convincing be-
cause the segregation factor is temperature dependent and the nonlin-
ear behaviour of the Arrhenius curve, as observed by the authors, re-
sults from the absence of the above mentioned segregation parameter
in the determination of the diffusion coefficient in polycrystalline
iron.
Third, the existing models for the analysis of experimental data on
the grain boundary migration of solute atoms are traditionally based
on the concept that grain boundaries are the fast diffusion path (see
e.g., [23–25]). The theory used in these models was developed for the
case of vacancy migration, which is applicable only for the substitu-
tional atoms.
In addition, it is obvious that this mechanism can be hardly opera-
tive for the interstitial atoms in the solid solutions. Furthermore, the
hydrogen atoms form complexes with vacancies, see e.g. [26] for carbon
and [27] for hydrogen in the -iron, which reduces their mobility be-
cause the binding energy in the hydrogen–vacancy complexes should be
added to the migration enthalpy.
On the other hand, because of a strong hydrogen affinity with the
grain boundaries, the observed increased concentration of hydrogen at
grain boundaries, i.e. that of silver dots in [11], cannot depend on the
difference between the rates of hydrogen migration in the bulk and
along the grain boundaries.
Indeed, after reaching the grain boundary, the hydrogen atom can
leave it only if some additional energy can be spent to overcome the en-
thalpy of its binding to the grain boundary. For this reason, whatever
hydrogen migration is accelerated or retarded at the grain boundaries,
each hydrogen atom migrating in the bulk and intersecting the grain
boundary will further preferentially migrate along it and the hydrogen
content at grain boundaries is expected to increase with increasing dis-
tance from the bottom surface of the charged sample, as well as with
decreasing grain size.
Therefore, the experimentally observed increase in the number of
silver dots at the grain boundaries, i.e. the higher fraction of hydrogen
atoms migrating along them, has no relation to accelerated as well as to
462 V. G. GAVRILJUK and C. M. TEUS
retarded hydrogen diffusion in the vicinity of grain boundaries.
Moreover, be captured by the grain boundaries, the hydrogen atoms
are expected to possess a limited diffusivity because of smaller distor-
tions in the crystal lattice and corresponding disappearance of the elas-
tic term in the gradient of chemical potential as a driving force for dif-
fusion.
One can suppose the following reason for the enhanced hydrogen
flux along the grain boundaries observed in the above quoted studies
[1–6]: all of them are carried out using electrolytic hydrogen charging.
The point is that electrolytic charging is accompanied by a significant
plastic deformation, which is confirmed, e.g., by a strong crystallo-
graphic texture in the hydrogen-charged austenitic steels [28]. In the
course of this deformation, due to hydrogen segregation at the grain
boundaries and the corresponding large local stresses, they are ex-
pected to be the most probable sites for opening of cracks. If so, molec-
ular hydrogen recombination in these cracks with alternating repeated
dissociation and subsequent migration along the grain boundaries is
expected to result in the enhanced hydrogen transport, which, in fact,
is observed in the experiment.
The cracking along the grain boundaries in the electrolitically
charged austenitic steels was demonstrated, e.g. in [29]. At the same
time, the observations of the cracks opening during electrolytic charg-
ing and its absence in case of the gaseous hydrogenation are rather old.
In the sixties, they have given a critical argument against the pres-
sure-expansion hypothesis for hydrogen embrittlement of which the
essence was the precipitation of gaseous hydrogen in pre-existing mi-
crovoids and their growth under increased internal hydrogen pressure
(see, e.g. [30, 31]. However, as was shown in [32], despite on the ab-
sence of cracks, the gaseous hydrogen of 1 bar pressure caused a great-
er embrittlement of high strength steels in comparison with electrolyt-
ic charging.
Therefore, one can give a noncontradictory interpretation of the ap-
parent increased hydrogen flux along the grain boundaries, which is
consistent with fundamental ideas for diffusion mechanisms of inter-
stitial atoms in the metal solid solutions.
4. CONCLUSIONS
1. Using molecular dynamics simulation of hydrogen permeation in the
-iron having a grain boundary and based on the calculated values of
enthalpy of hydrogen diffusion along grain boundaries, it is shown
that migration of hydrogen atoms along the grain boundaries is re-
tarded in comparison with that in the bulk.
2. The accelerated hydrogen flux through the polycrystalline iron, as
observed in the experiments with electrolytic hydrogen charging, can
HYDROGEN GRAIN BOUNDARY SEGREGATION AND MIGRATION IN THE -Fe 463
be related with the hydrogen-caused cracking at the grain boundaries.
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| id | nasplib_isofts_kiev_ua-123456789-125478 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1024-1809 |
| language | English |
| last_indexed | 2025-11-28T13:42:11Z |
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| publisher | Інститут металофізики ім. Г.В. Курдюмова НАН України |
| record_format | dspace |
| spelling | Gavriljuk, V.G. Teus, S.M. 2017-10-28T09:49:36Z 2017-10-28T09:49:36Z 2017 Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron / V.G. Gavriljuk, S.M. Teus // Металлофизика и новейшие технологии. — 2017. — Т. 39, № 4. — С. 457-464. — Бібліогр.: 32 назв. — англ. 1024-1809 DOI: 10.15407/mfint.39.04.0457 PACS: 61.43.Bn, 61.72.J-, 61.72.Mm, 66.30.J-, 67.63.Cd, 67.63.Gh https://nasplib.isofts.kiev.ua/handle/123456789/125478 Based on the difference in diffusion mechanisms of substitutional and interstitial atoms and using molecular dynamics simulation of hydrogen migration, it is shown that accelerated hydrogen flux in the polycrystalline iron observed during cathodic charging cannot originate from the enhanced hydrogen grain-boundary diffusion. A possible role of grain-boundary cracking is supposed. Основываясь на отличиях механизмов диффузии атомов замещения и внедрения и используя моделирование методом молекулярной динамики миграции водорода, показано, что ускоренный поток водорода в поликристаллическом железе, который наблюдается в процессе катодного наводораживания, не может быть следствием ускоренной зернограничной диффузии водорода. Рассмотрена возможная роль зернограничного растрескивания. Ґрунтуючись на відмінностях механізмів дифузії атомів заміщення та втілення і використовуючи молекулярно-динамічні розрахунки міґрації атомів Гідроґену, показано, що прискорений потік водню в полікристалічному залізі, який спостерігається в процесі катодного наводнення, не може бути наслідком прискореної зерномежової дифузії водню. Розглядається можлива роль зерномежового розтріскування. en Інститут металофізики ім. Г.В. Курдюмова НАН України Металлофизика и новейшие технологии Дефекты кристаллической решётки Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron Зернограничная сегрегация и миграция атомов водорода в альфа-железе Зерномежова сеґреґація та міґрація атомів Гідроґену в альфа-залізі Article published earlier |
| spellingShingle | Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron Gavriljuk, V.G. Teus, S.M. Дефекты кристаллической решётки |
| title | Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron |
| title_alt | Зернограничная сегрегация и миграция атомов водорода в альфа-железе Зерномежова сеґреґація та міґрація атомів Гідроґену в альфа-залізі |
| title_full | Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron |
| title_fullStr | Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron |
| title_full_unstemmed | Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron |
| title_short | Hydrogen Grain Boundary Segregation and Migration in the Alpha-Iron |
| title_sort | hydrogen grain boundary segregation and migration in the alpha-iron |
| topic | Дефекты кристаллической решётки |
| topic_facet | Дефекты кристаллической решётки |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/125478 |
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