Nuclear Engineering and Technology 55 (2023) 2298e2304

Contents lists available at ScienceDirect

Nuclear Engineering and Technology

journal homepage: www.elsevier.com/locate/net

Original Article

Atomistic simulations of defect accumulation and evolution in heavily

irradiated titanium for nuclear-powered spacecraft
Hai Huang a, *, Xiaoting Yuan a, Longjingrui Ma a, Jiwei Lin b, Guopeng Zhang a, Bin Cai a
a
Key Laboratory of Material Physics of Ministry of Education, School of Physics and Microelectronics, Zhengzhou University, Zhengzhou, 450052, China
b
Shanghai Nuclear Engineering Research & Design Institute Co.Ltd, Shanghai, 200233, China

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

Article history: Titanium alloys are expected to become one of the candidate materials for nuclear-powered spacecraft
Received 20 October 2022 due to their excellent overall performance. Nevertheless, atomistic mechanisms of the defect accumu-
Received in revised form lation and evolution of the materials due to long-term exposure to irradiation remain scarcely under-
2 February 2023
stood by far. Here we investigate the heavy irradiation damage in a-titanium with a dose as high as 4.0
Accepted 24 February 2023
Available online 28 February 2023
canonical displacements per atom (cDPA) using atomistic simulations of Frenkel pair accumulation.
Results show that the content of surviving defects increases sharply before 0.04 cDPA and then decreases
slowly to stabilize, exhibiting a strong correlation with the system energy. Under the current simulation
Keywords:
Titanium
conditions, the defect clustering fraction may be not directly dependent on the irradiation dose.
Heavy irradiation damage Compared to vacancies, interstitials are more likely to form clusters, which may further cause the for-
Frenkel pair accumulation mation of 1/3<1210> interstitial-type dislocation loops extended along the (1010) plane. This study
Defect clustering provides an important insight into the understanding of the irradiation damage behaviors for titanium.
Molecular dynamics © 2023 Korean Nuclear Society, Published by Elsevier Korea LLC. This is an open access article under the
CC BY license (http://creativecommons.org/licenses/by/4.0/).

1. Introduction [20e23]. Consequently, titanium is very likely to meet the above

spacecraft requirements and its alloys is expected to become one of
The development of nuclear-powered spacecraft technology the candidate materials for space nuclear power in the future.
urgently needs the support of advanced materials and equipment In the service of titanium in nuclear-powered spacecraft, the
[1e4]. Working in a space nuclear propulsion system, structural first problem is often serious irradiation damage. Many studies
materials must be able to resist a high dose of energetic particle have investigated the detriment of irradiation on titanium directly
irradiation (including thermal/epithermal/fast neutron, cosmic, or indirectly [20,24e29]. Experimentally, Griffths et al. [24] re-
and solar radiations [5]) and intense corrosion attack (e.g., gaseous ported that the damage in Marz-grade titanium is mainly
hydrogen [5]) without failure for a long-term period [6e9]. composed of <a> type dislocation loops extended along the (0001)
Furthermore, space propulsion technology own has other special plane and network dislocations after an irradiation dose of
requirements for structural materials [1,10e15], such as lightweight 1025
1026 n$m
2. Sadi et al. [27] found that an increase in the
to improve the specific impulse [1,11] and low activation to reduce irradiation dose of fission fragments can maximize the size and
the irradiation dose to the astronauts or electronic devices [14,15]. density of dislocations as well as voids in titanium films and
In the last few decades, the use of titanium and its alloys for aggravate the degradation of in-depth resolution. Lear et al. [29]
structural elements of aerospace and spacecraft demanding light- demonstrated that a-titanium irradiated by 200 keV Heþ ions ex-
weight and reliability becomes extensive [5,16e19], because of hibits a uniform deformation, different from the nano-compression
their low density, high specific strength, high-temperature oxida- in a non-irradiated counterpart, while a type of bulging localized
tion resistance, and corrosion resistance [16,19]. Meanwhile, deformation may occur at the irradiated samples with the largest
benefiting from its low neutron absorption cross-section, titanium faceted voids. To further clarify experimental results, Wooding et al.
has also attracted tremendous attention in the nuclear industries [25] performed displacement cascades in a-titanium using molec-
ular dynamics (MD) simulations and showed that after the
bombardment of a primary knock-on atom (PKA) with the energy
of 0.3e5 keV, displaced atoms do not elicit vacancy clustering
* Corresponding author. during the irradiation annealing, while some interstitial clusters
E-mail address: huanghai@zzu.edu.cn (H. Huang).

https://doi.org/10.1016/j.net.2023.02.033
1738-5733/© 2023 Korean Nuclear Society, Published by Elsevier Korea LLC. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/
4.0/).
H. Huang, X. Yuan, L. Ma et al. Nuclear Engineering and Technology 55 (2023) 2298e2304

may be formed. Additionally, the cascade simulations, conducted 2. Simulation methodology

beforehand by our group, manifested that the increasing PKA en-
ergy causes an increase in the number of Frenkel pairs (FPs), in- FPA simulations were implemented based on the parallel MD
dependent of PKA-incident direction and temperature (see Fig. S1 code LAMMPS [36], and subsequent visualizations were rendered
(unpublished results)), and has a greater effect on vacancy clus- with OVITO software [37]. For the simulations, a single crystal hcp-
tering than interstitial clustering but can promote the increase in Ti cubic box with 50,000 atoms (Ntotal) was created along [1210],
both the clustering fractions (see Fig. S2 (unpublished results)). [1010], and [0001] crystallographic orientations, the size of which is
These studies provide insightful information about the irradiation 73.6  102.1  144.6 Å3. The interactions between Ti atoms were
effects of titanium. Nonetheless, to our knowledge, many funda- described by the embedded atom method (EAM) potential devel-
mental mechanisms for irradiated titanium have not been unrav- oped by Zhou et al. [38]. Each calculation was run by imposing
eled comprehensively. Especially, the physical reasoning behind the periodic boundary conditions. After a conjugate gradient (CG)
defect accumulation and evolution of titanium on the atomic scale minimization, the single crystal was thermally relaxed with the
due to long-term exposure to irradiation remains unclear. Nose-Hoover isobaric-isothermal ensemble (NPT) under zero
From the present reality perspective, classical MD is still the pressure at 300 K for 10 ps. Subsequently, the FPA procedure was
most appropriate method to study the mobility of defects, clus- initiated as follows: 1) Ndef atoms were randomly chosen and
tering evolution, and their interactions, compared to experimental removed, while the same number of atoms were inserted at
measurements with various limitations [30e33]. In particular, the different random sites in the system; 2) Then the damaged system
FP accumulation (FPA) method based on MD technology, proposed was subjected to a CG minimization to release the stress and then
by Christensen et al. [34] and Derlet et al. [35], provides a feasible re-equilibrated with NVT ensemble at 300 K; 3) Steps 1) and 2)
path for simulating a material irradiated to a dose as high as several were repeated until reaching the desired irradiation dose. Herein,
displacements per atom (DPA), which is difficult to achieve for the the Ndef was determined as 20 in each loop, corresponding to an
conventional cascade simulations due to low computational effi- increment of 4  10
4 canonical DPA (cDPA, a DPA literal meaning
ciency. In this method, without treating the high-energy part of the defined in Ref. [35]). The relaxation time of each loop varied from
defect production process, only randomly distributed FPs surviving 67.5 to 562.5 ps with a time step of 0.005 ps. Eventually, by
during the displacement cascade are artificially inserted into their executing 10,000 loops, the irradiation dose of 4 cDPA (i.e.,
matrix periodically, followed by static and thermodynamic re- 10,000  Ndef/Ntotal) was received, and the average dose rate was
laxations between adjacent insertions, in which we can observe regulated as 5.525  106 cDPA$s
1, the same order of magnitude as
long-term irradiation-induced damage. Hence, the FPA method is the previous studies [39,40]. Tian et al. [41] even suggested that the
adopted in this paper to investigate the defect accumulation and difference in the dose rates between simulations and experiments
evolution in irradiated titanium, and two aspects are described may have no significant influence. The WignereSeitz cell method
emphatically, namely, I) defect clustering and II) their configuration [33,39] was employed to detect the FPs during the FPA procedure,
evolution. and the cluster analysis with a cutoff radius of 2.95 Å (i.e., the lattice

Fig. 1. Evolution of system energy and point defects in the simulation box as a function of irradiation dose. (a) Evolving potential energy per atom. (b) Evolving percentage content
of surviving FPs, as well as isolated point defects.

2299
H. Huang, X. Yuan, L. Ma et al. Nuclear Engineering and Technology 55 (2023) 2298e2304

constant in a direction, corresponding to the distance of nearest-

neighbor atoms [42]) was further applied to identify defect clusters.

3. Results and discussion

To examine the effects of long-term irradiation on the whole

state of the system, the evolution of atomic average potential en-
ergy as a function of irradiation dose is calculated and depicted in
Fig. 1(a). The energy profile presents a sharp rise before 0.025 cDPA,
followed by a slow uptrend between 0.025 and 1.0 cDPA, and
hereafter tends to a constant value (around
4.831 eV/atom)
despite a continuously accumulating dose, eventually increasing by
approximately 0.6% over the course of the process. An increase in
system energy often indicates that the lattice disorder intensifies,
and the internal crystal structure becomes more unstable. Further,
the numbers of surviving FPs (NFPs) in the system at different states
are counted, and then the ratio of NFPs to Ntotal as a function of the
dose is shown in Fig. 1(b). On the other hand, to detect defect
accumulation, the ratio of the number of isolated point defects to
Ntotal is also plotted in Fig. 1(b). The content of defects increases
dramatically like that of the system energy, reaching a peak value at
approximately 0.04 cDPA, and then declines slowly after 0.1
0.3
cDPA to tend to stabilize in the form of volatility. The dramatic
increase may be because of the dilute defect limit mentioned by
Derlet et al. [35], where the newly created FPs are mainly located at
the perfect hcp lattice sites rather than from the existing defects
and separated from each other. This in turn can account for the
distinct changes in the energy of the system at very low doses.
Before 1.0 cDPA, the slight decline in defect content while the slow
ascent in system energy implies that the number of the created FPs
has been beyond the dilute defect limit, and the interactions be-
tween point defects are enhanced, stimulating the reorganization
of the internal disorder structures, such as clustering and disloca-
Fig. 2. Defect distributions obtained after different irradiation doses in the simulation
tions. After that, the roughly stable defect content no longer leads
box. (a) 0.028 cDPA. (b) 0.164 cDPA. (c) 2.0 cDPA. (d) 4.0 cDPA. The orange-yellow
to a distinct change in system energy. Viewed from a global spheres and bottle-green cubes represent interstitials and vacancies, respectively, in
perspective, all three curves fluctuate greatly, but their trends, which isolated interstitials and isolated vacancies are indicated as pink spheres and
especially for isolated point defects, exhibit a rough consistency laurel-green cubes. (For interpretation of the references to colour in this figure legend,
the reader is referred to the Web version of this article.)
with those observed in hcp-Zr [43] and bcc-Fe (or -W) [35] that
were not thermally relaxed. It can be inferred indirectly that the
significant fluctuation may be caused by the thermal relaxation of
time scale. At 0.164 cDPA, the irradiation-induced defects fill almost
the damaged system since it can stimulate the migration, recom-
the entire box, and the isolated point defects are interlaced with the
bination, and/or annihilation of defects. The content of surviving
clusters, difficult to discern a clear pattern of distribution. However,
FPs in the system never exceeds 6% in the range of the current
the image of defect distribution becomes distinguishable again at
irradiation dose and is roughly larger than that of isolated in-
2.0 cDPA. Despite a significant increase in irradiation dose, the
terstitials or isolated vacancies after approximately 0.04 cDPA,
vacancies are still scattered all over the box and only form small
suggesting that the defect clustering occurs throughout most stages
clusters rather than large clusters, like the situation at 0.028 cDPA.
of the process. Moreover, the content of isolated interstitials ex-
Interestingly, most of the interstitials are further clustered and
hibits a lower value than that of isolated vacancies, indicating that
zonally distributed on the same crystallographic plane, which may
interstitials involve in the clustering more notably.
be due to the formation of an interstitial-type dislocation loop. The
Fig. 2 displays the snapshots of the defect distributions in the
continued increase in doses thereafter does not result in a funda-
simulation box after 0.028, 0.164, 2.0, and 4.0 cDPA, respectively.
mental change in the distribution of defects but may only induce
These four doses are selected because they roughly correspond to
the reorganization of local crystal defects.
the ascent, vicinity of peak, midpoint, and final state of the profiles
The clustering fractions related to the cluster size at different
in Fig. 1(b), respectively, which facilitates vivid clarification of the
doses are shown in Fig. 3 to highlight the defect clustering be-
defect evolution. At the dose of 0.028 cDPA, very few vacancies
haviors. The clustering fraction of interstitials or vacancies at a
form clusters because they have been away from each other, while
certain irradiation dose is counted according to the following
most of the interstitials show significant clustering and prefer to
equation [46,47].
arrange along a certain crystallographic plane, a slight difference
from the opinion of the dilute defect limit. This may be because
P
n
thermal relaxation activates the migration and clustering of point NXi
defects, which rarely arises in previous studies only with statics sX ¼ i¼0
; (1)
relaxation [35,43]. Especially, the migration energy of interstitials is NFPs
usually significantly lower than that of vacancies [33,44,45], which
causes a rapid migration and aggregation of interstitials while a where NXi denotes the number of X (i.e., interstitial or vacancy) in
relative difficulty for vacancies to migrate at 300 K within the MD the ith X cluster, and n represents the total number of X clusters.
2300
H. Huang, X. Yuan, L. Ma et al. Nuclear Engineering and Technology 55 (2023) 2298e2304

Fig. 3. Fractions of point defects in clusters of size two or more as a function of irradiation dose. (a) Interstitial. (b) Vacancy.

When NX  2, it is simply identified as a vacancy or interstitial interstitial while a decrease in the proportion of Nint > 3 clusters.
cluster. For the case of interstitial clustering, a proportion of zero For the case of vacancy clustering, a proportion of zero may emerge
rarely occurs for the three types of clusters over the course of the occasionally in the profile of Nint > 3 clusters. Meanwhile, what's a
process, indicating that it is easy for isolated interstitials to aggre- little strange is that the proportion of Nvac > 3 clusters suddenly
gate after irradiation. The proportion of tri-interstitial clusters increases dramatically near 1.048, 2.176, 3.208, or 3.892 cDPA.
almost remains stable at around 8%, independent of irradiation However, from an overall perspective, the proportion of tri-vacancy
doses. However, the proportion of di-interstitial or Nint > 3 clusters or Nvac > 3 clusters remains relatively stable at around 4% or 2%,
frequently switches between approximately 12% and 28% or be- respectively. The proportion of di-vacancy clusters fluctuates in the
tween approximately 4% and 60% at random, respectively. In a range of approximately 10e28% at random. The very low pro-
sense, an increase in irradiation doses does not seem to trigger portions of tri-vacancy and Nvac > 3 clusters (especially Nvac > 3
irregular changes in the proportions of different types of interstitial clusters) indicate that the formation of large vacancy clusters is
clusters. Among them, the Nint > 3 clusters have either the largest or very difficult due to the high migration energy of isolated vacancies
the smallest proportion. The frequent step changes up and down or di-vacancy clusters at 300 K [47]. As a result, this makes di-
may be explained as follows. First, since the lower-order clusters vacancy clusters the highest proportion of all vacancy clusters,
are often prone to become the nucleation sites of prism-plane which has an important impact on vacancy clustering and evolu-
dislocation loops in hcp crystals that give them relatively low for- tion at high doses. Taken together, the clustering fraction of in-
mation energy [25,47], most of the newly inserted interstitials terstitials is significantly higher than that of vacancies. Interstitials
prefer to form di-interstitial clusters instantly in each FPA loop, have a greater probability of forming large clusters, while it is very
resulting in that the clusters initially accounted for the largest difficult for vacancies to accumulate into voids under current
proportion. This speculation also may be indirectly confirmed by conditions. Many experimental observations have demonstrated
Fig. S2(a), in which the proportion of di-interstitial clusters remains that the failure of metals is dominated by irradiation hardening and
relatively stable independent of the PKA energy and ambient embrittlement below 0.4Tm (where Tm denotes the melting tem-
temperature and its mean is higher than that of other clusters, perature) [52], which results from the generation of interstitial-
showing that an interstitial cluster with di-interstitial model may type dislocations or dislocation loops and their interactions
be remarkably stable for the irradiated hcp Ti. Next, the abundant [53,54]. The phenomenon observed in this simulation work that the
di-interstitial clusters tend to further glide back and forth along the interstitial-type dislocations are more prone to form can also
[1210] direction and then aggregate or be trapped by other large confirm the experimental conclusions.
clusters, causing a decline in the proportion of di-interstitial clus- To acquire a better intuition of the evolution of different types of
ters while an increase in the proportion of Nint > 3 clusters. How- clusters, the snapshots of the distributions of defect clusters with
ever, with the increase in dose, a supersaturated cluster may be different sizes in the simulation box after 0.028, 0.164, 2.0, and 4.0
decomposed into several small clusters (e.g., di-interstitial clusters) cDPA are presented Fig. 4, respectively. At 0.028 cDPA, only a small
under local deformation stress during its migration [48e51]. number of di-vacancy clusters form, while no other types of va-
Finally, this can again cause an increase in the proportion of di- cancy clusters. Compared to vacancies, interstitials are more likely

2301
H. Huang, X. Yuan, L. Ma et al. Nuclear Engineering and Technology 55 (2023) 2298e2304

Fig. 4. Distributions of defect clusters with size two or more after different irradiation doses in the simulation box. (a) 0.028 cDPA. (b) 0.164 cDPA. (c) 2.0 cDPA. (d) 4.0 cDPA. The
pink spheres and laurel-green cubes represent interstitials and vacancies, respectively. In panel (c3), a 1/3<1210> interstitial-type dislocation loop aligned in bands parallel with the
(0001) plane is extracted and displayed. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)

to form clusters (especially Nint > 3 clusters), and several complex the a-axis while a contraction along the c-axis [24,40]. At 4.0 cDPA,
interstitial clusters emerge. We can observe that the small inter- there is a significant increase in the number of Nvac > 3 clusters, as
stitial clusters (e.g., di-interstitial and tri-interstitial clusters) have well as their sizes, because of further self-trapping of clusters on
the same arrangement as that of parallel crowdions with their axis circumjacent defects. On the whole, defect clusters with large sizes
along the [1210] direction, and the complex clusters tend to form prefer to form at a very low dose or a high dose, whereas it is
the dislocation loops with a Burgers vector of b ¼ 1/3<1210>. At difficult for point defects to accumulate into large clusters when FPs
0.164 cDPA, both interstitial and vacancy clusters increase signifi- are most abundant.
cantly, especially di-interstitial and di-vacancy clusters. However, it
is very surprising that the sizes of Nint > 3 clusters show a signifi-
4. Conclusions
cant decline although the irradiation dose is elevated, which may
be because the artificially created excessive vacancies gradually
In summary, the FPA simulations based on the MD method were
recombine or annihilate spontaneously with those large interstitial
performed to study the defect accumulation and evolution in an
clusters. This highlights the intrinsic self-healing ability of the
irradiated a-titanium. During exposure to an irradiation dose of 4.0
material. At 2.0 cDPA, a lot of di-interstitial and tri-interstitial
cDPA, the content of surviving defects in the system shows a sharp
clusters that sprang up before 0.164 cDPA are reduced to a very
rise before 0.04 cDPA, followed by a slow decline after 0.1
0.3 cDPA
low level, since the created FPs far exceed the dilute defect limit and
to tend to stabilize, which exhibits a strong correlation with the
then intensify the recombination and/or annihilation between in-
change of system energy. The dramatic increase may originate from
terstitials and vacancies. Interestingly, the Nint > 3 clusters, which
the newly created FPs being separated from each other and the lack
have tended to degrade in size before 0.164 cDPA, boost again and
of the chance of the reorganization of disorder. After breaking
with the decrease of their number density, they become even larger
through the dilute defect limit, defects' recombination and/or
than those at 0.028 cDPA, suggesting that there is a powerful self-
annihilation becomes frequently stimulated by thermal relaxation,
trapping and aggregation with each other among defect clusters.
and large clusters and dislocations unceasingly emerge. However,
Further analysis reveals that the region around the single large
the fluctuation of the defect clustering fraction is not directly
cluster in Fig. 4(c3) generates a perfect 1/3<1210> interstitial-type
related to the increase in irradiation dose. Especially, the proportion
dislocation loop aligned in bands parallel with the (1010) plane due
of tri-interstitial, tri-vacancy, or Nvac > 3 clusters remains relatively
to the continuous glide and aggregation of small clusters along the
stable over the course of the process. On the other hand, the pro-
[1210] direction, highly consistent with the experimental obser-
portion of the di-interstitial, Nint > 3, or di-vacancy clusters
vations [24]. This may contribute to explaining the irradiation
frequently alters, either regularly or irregularly, which can be
growth of the hcp-textured material, namely, an expansion along
attributed to the synergistic effects between the frequent insertion
2302
H. Huang, X. Yuan, L. Ma et al. Nuclear Engineering and Technology 55 (2023) 2298e2304

of new FPs, their clustering and trapping by other existing defects, [12] D. Sziroczak, H. Smith, A review of design issues specific to hypersonic flight
vehicles, Prog. Aero. Sci. 84 (2016) 1e28, https://doi.org/10.1016/
and defects’ recombination and decomposition. Compared to va-
j.paerosci.2016.04.001.
cancies, interstitials are more likely to form clusters, especially Nint [13] M. Naito, H. Kitamura, M. Koike, et al., Applicability of composite materials for
> 3 clusters, which may further cause the formation of 1/3<1210> space radiation shielding of spacecraft, Life Sci. Space Res. 31 (2021) 71e79,
interstitial-type dislocation loops and eventually result in irradia- https://doi.org/10.1016/j.lssr.2021.08.004.
[14] L.W. Townsend, Implications of the space radiation environment for human
tion growth of titanium. All these results can provide a reliable exploration in deep space, Radiat. Protect. Dosim. 115 (2005) 44e50, https://
theoretical basis and reference for the assessment of the irradiation doi.org/10.1093/rpd/nci141.
tolerance of titanium in nuclear-powered spacecraft. [15] S. Pagliarini, L. Benites, M. Martins, et al., Evaluating architectural, redun-
dancy, and implementation strategies for radiation hardening of FinFET in-
tegrated circuits, IEEE Trans. Nucl. Sci. 68 (2021) 1045e1053, https://doi.org/
Declaration of competing interest 10.1109/TNS.2021.3070643.
[16] S. Bhowmik, R. Benedictus, J.A. Poulis, et al., High-performance nanoadhesive
bonding of titanium for aerospace and space applications, Int. J. Adhesion
The authors declare that they have no known competing Adhes. 29 (2009) 259e267, https://doi.org/10.1016/j.ijadhadh.2008.07.002.
financial interests or personal relationships that could have [17] V.A.R. Henriques, Titanium production for aerospace applications, J. Aero.
appeared to influence the work reported in this paper. Technol. Manag. 1 (2009) 7e17, https://doi.org/10.5028/jatm.2009.01010717.
[18] P. Singh, H. Pungotra, N.S. Kalsi, On the characteristics of titanium alloys for
the aircraft applications, Mater. Today Proc. 4 (2017) 8971e8982, https://
Acknowledgements doi.org/10.1016/j.matpr.2017.07.249.
[19] M.S. Lee, A.R. Jo, S.K. Hwang, et al., The role of strain rate and texture in the
deformation of commercially pure titanium at cryogenic temperature, Mater.
This work was supported by the National Natural Science Sci. Eng. 827 (2021), 142042, https://doi.org/10.1016/j.msea.2021.142042.
Foundation of China (Grant No. 12105249), the Key Project for [20] B.S. Rodchenkov, A.V. Kozlov, Y.G. Kuznetsov, et al., Irradiation behaviour of
Science and Technology Development of Henan Province (Grant No. titanium alloys for ITER blanket modules flexible attachment, J. Nucl. Mater.
307 (2002) 421e425, https://doi.org/10.1016/S0022-3115(02)01011-5.
212102210195), the Innovation Team Support Program for Coop- [21] J. Tao, X. Guo, Z. Huang, et al., Preparation and characterization of enamel
eration of Young Talents & Enterprises in Zhengzhou University coating on pure titanium as a hydrogen penetration barrier, Nucl. Eng. Des.
(Grant No. 32320368), the Henan Province Postdoctoral Science 259 (2013) 65e70, https://doi.org/10.1016/j.nucengdes.2013.02.041.
[22] Q. Bignon, F. Martin, Q. Auzoux, et al., Oxide formation on titanium alloys in
Foundation (Grant No. 202102012), the Research and Practice primary water of nuclear pressurised water reactor, Corrosion Sci. 150 (2019)
Project of Education and Teaching Reform in Zhengzhou University 32e41, https://doi.org/10.1016/j.corsci.2019.01.020.
(Grant No. 2022ZZUJG173), the Undergraduate Training Program [23] Y. Hamamoto, T. Uchikoshi, K. Tanabe, Comprehensive modeling of hydrogen
transport and accumulation in titanium and zirconium, Nucl. Mater. Energy
for Innovation and Entrepreneurship in Zhengzhou University 23 (2020), 100751, https://doi.org/10.1016/j.nme.2020.100751.
(Grant No. 2022cxcy362), the Large Power Material Irradiation [24] M. Griffiths, D. Faulkner, R.C. Styles, Neutron damage in a-titanium, J. Nucl.
Experimental System (LP-MIES) in Dalian University of Technology, Mater. 119 (1983) 189e207, https://doi.org/10.1016/0022-3115(83)90196-4.
[25] S.J. Wooding, D.J. Bacon, W.J. Phythian, A computer simulation study of
and the National Supercomputing Center in Zhengzhou.
displacement cascades in a-titanium, Philos. Mag. A 72 (1995) 1261e1279,
https://doi.org/10.1080/01418619508236254.
Appendix A. Supplementary data [26] S. T€ahtinen, P. Moilanen, B.N. Singh, Effect of displacement dose and irradia-
tion temperature on tensile and fracture toughness properties of titanium
alloys, J. Nucl. Mater. 367 (2007) 627e632, https://doi.org/10.1016/
Supplementary data to this article can be found online at j.jnucmat.2007.03.042.
https://doi.org/10.1016/j.net.2023.02.033. [27] S. Sadi, A. Paulenova, W.D. Loveland, et al., Microstructure damage of titanium
films by irradiation with fission fragments, Nucl. Instrum. Methods B 269
(2011) 3230e3232, https://doi.org/10.1016/j.nimb.2011.04.093.
References [28] H. Zhu, M. Qin, R. Aughterson, et al., The formation and accumulation of
radiation-induced defects and the role of lamellar interfaces in radiation
[1] T.J. Cole, J. Bassler, S. Cooper, et al., The challenges of designing a lightweight damage of titanium aluminum alloy irradiated with Kr-ions at room tem-
spacecraft structure for landing on the lunar surface, Acta Astronaut. 71 perature, Acta Mater. 195 (2020) 654e667, https://doi.org/10.1016/
(2012) 83e91, https://doi.org/10.1016/j.actaastro.2011.08.003. j.actamat.2020.06.009.
[2] S. Aftergood, D.W. Hafemeister, O.F. Prilutsky, et al., Nuclear power in space, [29] C.R. Lear, J.G. Gigax, O.El Atwani, et al., Effects of helium cavity size and
Sci. Am. 264 (1991) 42e49, https://doi.org/10.1038/scientificamerican0691- morphology on the strength of pure titanium, Scripta Mater. 212 (2022),
42. 114531, https://doi.org/10.1016/j.scriptamat.2022.114531.
[3] E. Demirkutlu, Ş. Çakmakçi, K. Çelik, et al., Overview of nuclear energy and [30] K. Nordlund, F. Djurabekova, Multiscale modelling of irradiation in nano-
power supply units for deep space and planetary science missions, IEEE 8th structures, J. Comput. Electron. 13 (2014) 122e141, https://doi.org/10.1007/
Inter. Conf. Recent Adv. Space Technol. (2017) 331e336, https://doi.org/ s10825-013-0542-z.
10.1109/RAST.2017.8002995. [31] Y. Zhang, S. Zhao, W.J. Weber, et al., Atomic-level heterogeneity and defect
[4] Z. Li, H. Zhang, Z. Huang, et al., Characteristics and optimation of heat pipe dynamics in concentrated solids-olution alloys, Curr. Opin. Solid St. M. 21
radiator for space nuclear propulsion spacecraft, Prog. Nucl. Energy 150 (2017) 221e237, https://doi.org/10.1016/j.cossms.2017.02.002.
(2022), 104307, https://doi.org/10.1016/j.pnucene.2022.104307. [32] J. Peng, S. Cui, Y. Tian, et al., Effects of grain boundary on irradiation-induced
[5] S.U.D. Khan, A.V. Nakhabov, Nuclear reactor technology development and zero-dimensional defects in an irradiated copper, Appl. Math. Mech. 43 (2022)
utilization, in: G. Velidi, U. Guven (Eds.), Nuclear-powered Space Reactor, 233e246, https://doi.org/10.1007/s10483-022-2803-5.
Woodhead Publishing, Amsterdam, 2020, pp. 407e431, https://doi.org/ [33] Y. Jin, H. Huang, Y. Zhong, et al., Role of interface on irradiation damage of
10.1016/B978-0-12-818483-7.00013-5. Cu
diamond composites using classical molecular dynamics simulations,
[6] S.J. Zinkle, G.S. Was, Materials challenges in nuclear energy, Acta Mater. 61 Ceram. Int. 48 (2022) 16813e16824, https://doi.org/10.1016/
(2013) 735e758, https://doi.org/10.1016/j.actamat.2012.11.004. j.ceramint.2022.02.232.
[7] S.J. Zinkle, K.A. Terranib, L.L. Snead, Motivation for utilizing new high- [34] M. Christensen, W. Wolf, C. Freeman, et al., Diffusion of point defects,
performance advanced materials in nuclear energy systems, Curr. Opin. nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and
Solid St. M. 20 (2016) 401e410, https://doi.org/10.1016/j.cossms.2016.10.004. classical simulations, J. Nucl. Mater. 460 (2015) 82e96, https://doi.org/
[8] G.R. Odette, S.J. Zinkle, Corrosion issues in current and next-generation nu- 10.1016/j.jnucmat.2015.02.013.
clear reactors, in: G.S. Was, T.R. Allen (Eds.), Structural Alloys for Nuclear [35] P.M. Derlet, S.L. Dudarev, Microscopic structure of a heavily irradiated ma-
Energy Applications, Elsevier, Amsterdam, 2019, pp. 211e246, https://doi.org/ terial, Phys. Rev. Mater. 4 (2020), 023605, https://doi.org/10.1103/
10.1016/B978-0-12-397046-6.00006-X. PhysRevMaterials.4.023605.
[9] L.S. Novikov, V.N. Mileev, E.N. Voronina, et al., Radiation effects on spacecraft [36] S. Plimpton, Fast parallel algorithms for short-range molecular dynamics,
materials, J. Surf. Invest. X-Rayþ 3 (2009) 199e214, https://doi.org/10.1134/ J. Comput. Phys. 117 (1995) 1e19, https://doi.org/10.1006/jcph.1995.1039.
S1027451009020062. [37] A. Stukowski, Visualization and analysis of atomistic simulation data with
[10] D.L. McDanels, T.T. Serafini, J.A. DiCarlo, Polymer, metal, and ceramic matrix OVITOethe Open Visualization Tool, Model. Simulat. Mater. Sci. Eng. 18
composites for advanced aircraft engine applications, J. Mater. Energy Syst. 8 (2009), 015012, https://doi.org/10.1088/0965-0393/18/1/015012.
(1986) 80e91, https://doi.org/10.1007/BF02833463. [38] X.W. Zhou, R.A. Johnson, H.N.G. Wadley, Misfit-energy-increasing dislocations
[11] M. Das, S. Sahu, D.R. Parhi, Composite materials and their damage detection in vapor-deposited CoFe/NiFe multilayers, Phys. Rev. B 69 (2014), 144113,
using AI techniques for aerospace application: a brief review, Mater. Today https://doi.org/10.1103/PhysRevB.69.144113.
Proc. 44 (2021) 955e960, https://doi.org/10.1016/j.matpr.2020.11.005. [39] C. Liu, Y. Li, T. Shi, et al., Oxygen defects stabilize the crystal structure of

2303
H. Huang, X. Yuan, L. Ma et al. Nuclear Engineering and Technology 55 (2023) 2298e2304

MgAl2O4 spinel under irradiation, J. Nucl. Mater. 527 (2019), 151830, https:// j.nimb.2020.06.034.
doi.org/10.1016/j.jnucmat.2019.151830. [47] F. Gao, D.J. Bacon, L.M. Howe, et al., Temperature-dependence of defect cre-
[40] C. Maxwell, J. Pencer, E. Torres, Atomistic simulation study of clustering and ation and clustering by displacement cascades in a-zirconium, J. Nucl. Mater.
evolution of irradiation-induced defects in zirconium, J. Nucl. Mater. 531 294 (2001) 288e298, https://doi.org/10.1016/S0022-3115(01)00483-4.
(2020), 151979, https://doi.org/10.1016/j.jnucmat.2019.151979. [48] B.D. Wirth, G.R. Odette, D. Maroudas, G.E. Lucas, Energetics of formation and
[41] J. Tian, Q. Feng, J. Zheng, X. Liu, W. Zhou, Radiation damage buildup and basal migration of self-interstitials and self-interstitial clusters in a-iron, J. Nucl.
vacancy cluster formation in hcp zirconium: a molecular dynamics study, Mater. 244 (1997) 185e194, https://doi.org/10.1016/S0022-3115(96)00736-
J. Nucl. Mater. 551 (2021), 152920, https://doi.org/10.1016/ 2.
j.jnucmat.2021.152920. [49] C.H. Woo, Defect accumulation behaviour in hcp metals and alloys, J. Nucl.
[42] H. Xu, From Electronic Structure of Point Defects to Physical Properties of Mater. 276 (2000) 90e103, https://doi.org/10.1016/S0022-3115(99)00172-5.
Complex Materials Using Atomic-Level Simulations, University of Florida, [50] N. de Diego, Y.N. Osetsky, D.J. Bacon, Mobility of interstitial clusters in alpha-
Gainesville, 2010. zirconium, Metall. Mater. Trans. A 33 (2002) 783e789, https://doi.org/
[43] J. Tian, H. Wang, Q. Feng, et al., Heavy radiation damage in alpha zirconium at 10.1007/s11661-002-0145-y.
cryogenic temperature: a computational study, J. Nucl. Mater. 555 (2021), [51] Y.N. Osetsky, D.J. Bacon, A. Serra, B.N. Singh, S.I. Golubov, Stability and
153159, https://doi.org/10.1016/j.jnucmat.2021.153159. mobility of defect clusters and dislocation loops in metals, J. Nucl. Mater. 276
[44] X.M. Bai, A.F. Voter, R.G. Hoagland, et al., Efficient annealing of radiation (2000) 65e77, https://doi.org/10.1016/S0022-3115(99)00170-1.
damage near grain boundaries via interstitial emission, Science 327 (2010) [52] I. Chant, K.L. Murty, Structural materials issues for the next generation fission
1631e1634, https://doi.org/10.1126/science.1183723. reactors, JOM 62 (2010) 67e74, https://doi.org/10.1007/s11837-010-0142-3.
[45] H. Huang, X. Tang, K. Xie, et al., Enhanced self-healing of irradiation defects [53] X. Xiao, Fundamental mechanisms for irradiation-hardening and embrittle-
near a Niegraphene interface by damaged graphene: insights from atomistic ment: a review, Metals 9 (2019) 1132, https://doi.org/10.3390/met9101132.
modeling, J. Phys. Chem. Solid. 151 (2021), 109909, https://doi.org/10.1016/ [54] H. Yuya, K. Yabuuchi, A. Kimura, Radiation embrittlement of clad-HAZ of RPV
j.jpcs.2020.109909. of a decommissioned BWR plant, J. Nucl. Mater. 557 (2021), 153300, https://
[46] R. Voskoboinikov, Statistics of primary radiation defects in pure nickel, Nucl. doi.org/10.1016/j.jnucmat.2021.153300.
Instrum. Methods B 478 (2020) 201e204, https://doi.org/10.1016/

2304