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Lobzenko, I.; Wei, D.*; Itakura, Mitsuhiro; Shiihara, Yoshinori*; Tsuru, Tomohito
Results in Materials (Internet), 17, p.100364_1 - 100364_7, 2023/03
High-entropy alloys (HEAs) have received attention for their excellent mechanical and thermodynamic properties. A recent study revealed that Co-free face-centered cubic HEAs carried a potential to improve strength and ductility, which is of high importance for nuclear materials. Here, we implemented first-principles calculations to explore the fundamental mechanism of improving mechanical properties in Co-free HEA. We found that the local lattice distortion of Co-free HEA is more significant than that of the well-known Cantor alloy. In addition, the short-range order formation in Co-free HEA caused highly fluctuated stacking fault energy. Thus, the significant local lattice distortion and the non-uniform solid solution states composed of low- and high-stacking fault regions contribute to improving strength and ductility.
Chong, Y.*; Gholizadeh, R.*; Tsuru, Tomohito; Zhang, R.*; Inoue, Koji*; Gao, W.*; Godfrey, A.*; Mitsuhara, Masatoshi*; Morris, J. W. Jr.*; Minor, A. M.*; et al.
Nature Communications (Internet), 14, p.404_1 - 404_11, 2023/02
Interstitial oxygen embrittles titanium, particularly at cryogenic temperatures, which necessitates a stringent control of oxygen content in fabricating titanium and its alloys. Here, we propose a structural strategy, via grain refinement, to alleviate this problem. Compared to a coarse-grained counterpart that is extremely brittle at 77K, the uniform elongation of an ultrafine-grained (UFG) microstructure (grain size 
2.0 
m) in Ti-0.3wt.%O was successfully increased by an order of magnitude, maintaining an ultrahigh yield strength inherent to the UFG microstructure. This unique strength-ductility synergy in UFG Ti-0.3wt.%O was achieved via the combined effects of diluted grain boundary segregation of oxygen that helps to improve the grain boundary cohesive energy and enhanced 
dislocation activities that contribute to the excellent strain hardening ability. The present strategy could not only boost the potential applications of high strength Ti-O alloys at low temperatures, but could also be applied to other alloy systems, where interstitial solution hardening results into an undesirable loss of ductility.
Wei, D.*; Gong, W.; Tsuru, Tomohito; Lobzenko, I.; Li, X.*; Harjo, S.; Kawasaki, Takuro; Do, H.-S.*; Bae, J. W.*; Wagner, C.*; et al.
International Journal of Plasticity, 159, p.103443_1 - 103443_18, 2022/12
Times Cited Count：5 Percentile：86.66(Engineering, Mechanical)Chong, Y.*; Tsuru, Tomohito; Guo, B.*; Gholizadeh, R.*; Inoue, Koji*; Tsuji, Nobuhiro*
Acta Materialia, 240, p.118356_1 - 118356_15, 2022/11
Times Cited Count：1 Percentile：54.24(Materials Science, Multidisciplinary)In this study, we systematically investigated the influences of nitrogen content and grain size on the tensile properties and deformation behaviors of titanium at room temperature. By high-pressure torsion and annealing, we obtained ultrafine-grained (UFG) Ti-0.3wt.%N alloy with a fully recrystallized microstructure, which combined an unprecedented synergy of ultrahigh yield strength (1.04 GPa) and large uniform elongation (10%). The hardening and strain-hardening mechanisms of Ti-0.3wt.%N alloy were comprehensively studied via deformation substructure observation and first-principles calculations. It is revealed that the contributions of nitrogen to the excellent strength/ductility balance in UFG Ti-0.3wt.%N were twofold. On one hand, nitrogen atoms inside the grains strongly impeded the motion of 
dislocations on prismatic plane due the shuffling of nitrogen from octahedral to hexahedral site, giving rise to a six-fold increase in the friction stress than pure Ti. Moreover, the greatly reduced stacking fault energy difference between prismatic and pyramidal planes in Ti-0.3wt.%N alloy facilitated an easier activation of dislocations, which contributed to an enhanced strain-hardening rate. On the other hand, some nitrogen atoms segregated near the grain boundaries, a phenomenon discovered in 
-titanium for the first time. These segregated nitrogen atoms served as an additional contributor to the yield strength of UFG Ti-0.3wt.%N, by raising the barrier against dislocation slip transfer between grains. Our experimental and theoretical calculation work provide insights for the design of affordable high strength titanium without a large sacrifice of ductility, shedding lights on a more widespread use of this high strength to weight material.
neutron diffractionWei, D.*; Gong, W.; Tsuru, Tomohito; Kawasaki, Takuro; Harjo, S.; Cai, B.*; Liaw, P. K.*; Kato, Hidemi*
International Journal of Plasticity, 158, p.103417_1 - 103417_17, 2022/11
Times Cited Count：7 Percentile：94.52(Engineering, Mechanical)Suzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito; Mori, Hideki*
Scientific Reports (Internet), 12, p.19701_1 - 19701_10, 2022/11
Times Cited Count：0 Percentile：0(Multidisciplinary Sciences)Body-centered-cubic (bcc) transition metals, such as -Fe and W, cleave along the {100} plane, even though the surface energy is the lowest along the {110} plane. To unravel the mechanism of this odd response, large-scale atomistic simulations of curved cleavage cracks of -Fe were conducted in association with stress intensity factor analyses of straight crack fronts using an interatomic potential created by an artificial neural network technique. The study provides novel findings: Dislocations are emitted from the crack fronts along the {110} cleavage plane, and this phenomenon explains why the {100} plane can be the cleavage plane. However, the simple straight crack-front analyses did not yield the same conclusion. It is suggested that atomistic modeling, at sufficiently large scales to capture the inherent complexities of materials using highly accurate potentials, is necessary to correctly predict the mechanical strength. The method adopted in this study is generally applicable to the cleavage problem of bcc transition metals and alloys.
Tsuru, Tomohito
Zairyo, 71(8), p.660 - 665, 2022/08
The dynamic behavior of individual defects at the nanoscale plays an important role in understanding the mechanical properties of highly controlled materials and the nature of their mechanical functions. The purpose of this study is to reveal the origin of the mechanical properties from the electronic structure calculations of dislocation core. In this paper, we propose a modeling that describes the slip bahavior based on the kink mechanism for alloys with a body-centered cubic lattice structure (BCC) that shows a unusual temperature dependence on mechanical properties. In addition, we introduce analytical model to understand the role of alloying elements on dislocation motion from the electronic structure and predict mechanical properties.
Kurihara, Kensuke*; Lobzenko, I.; Tsuru, Tomohito; Serizawa, Ai*
Keikinzoku, 72(7), p.427 - 429, 2022/07
Nanoclusters formed of the Al-Mg-Si alloy affect the aging behavior of the alloy depending on the formation temperature. Since Al, Mg and Si have adjacent atomic numbers, it is difficult to analyze them using the X-ray diffraction method. Therefore, in recent years, Al-Mg-Ge alloys in which Si is replaced with the homologous element Ge have been used. Attempts have been made to analyze the structure of the precipitate. In this study, we quantitatively evaluate the interaction between solute atoms and pores in Al-Mg-Si alloys and Al-Mg-Ge alloys using first-principles calculations based on the density general function theory, and solute atoms. From the viewpoint of bond stability between pores and pores, the precipitation behavior of both alloys was compared and examined.
Yamaguchi, Masatake; Tsuru, Tomohito; Itakura, Mitsuhiro; Abe, Eiji*
Scientific Reports (Internet), 12(1), p.10886_1 - 10886_7, 2022/07
Times Cited Count：0 Percentile：0(Multidisciplinary Sciences)no abstracts in English
Tsuru, Tomohito; Lobzenko, I.; Wei, D.*
Modelling and Simulation in Materials Science and Engineering, 30(2), p.024003_1 - 024003_11, 2022/03
Times Cited Count：1 Percentile：55.51(Materials Science, Multidisciplinary)High-entropy alloys (HEA) have been receiving increased attention for their excellent mechanical properties. Our recent study revealed that Si-doped face-centered cubic (FCC) HEAs have great potential to improve both strength and ductility. Here, we carried out first-principles calculations in cooperation with Monte Carlo simulation and structural factor analysis to explore the effect of Si addition on the macroscopic mechanical properties. As a result, Si addition increased the local lattice distortion and the stacking fault energy. Furthermore, the SRO formation in Si-doped alloy caused highly fluctuated SF energy. Thus, the heterogeneous solid solution states in which low and high SF regions are distributed into the matrix were nucleated. This unique feature in Si-doped FCC-HEA induces ultrafine twin formation in Si-doped alloys, which can be a dominant factor in improving both strength and ductility.
Wei, D.*; Wang, L.*; Zhang, Y.*; Gong, W.; Tsuru, Tomohito; Lobzenko, I.; Jiang, J.*; Harjo, S.; Kawasaki, Takuro; Bae, J. W.*; et al.
Acta Materialia, 225, p.117571_1 - 117571_16, 2022/02
Times Cited Count：27 Percentile：99.73(Materials Science, Multidisciplinary)Tsuru, Tomohito; Itakura, Mitsuhiro; Yamaguchi, Masatake; Watanabe, Chihiro*; Miura, Hiromi*
Computational Materials Science, 203, p.111081_1 - 111081_9, 2022/02
Times Cited Count：5 Percentile：57.96(Materials Science, Multidisciplinary)The deformation mode of some titanium (Ti) alloys differs from that of pure Ti due to the presence of alloying elements in -phase. Herein, we investigated all possible slip modes in pure Ti and the effects of Al and V solutes as typical additive elements on the dislocation motion in -Ti alloys using density functional theory (DFT) calculations. The stacking fault (SF) energies in possible slip planes indicated that both Al and V solutes reduce the SF energy in the basal plane and, in contrast, the Al solute increases the SF energy particularly in the prismatic plane. DFT calculations were subsequently performed to simulate dislocation core structures. The energy landscape of the transition between all possible dislocation core structures and the barriers for dislocation glide in various slip planes clarified the nature of dislocation motion in pure Ti. (i) the energy of prismatic core is higher than most stable pyramidal core, and thereby dislocations need to overcome the energy barrier of the cross-slip (22.8 meV/b) when they move in the prismatic plane, (ii) the energy difference between the prismatic and basal cores is larger (127 meV/b), that indicates the basal slip does not activate, (iii) however, the Peierls barrier for motion in the basal plane is not as high (16 meV/b). Direct calculations for the dislocation core around solutes revealed that both Al and V solutes facilitate dislocation motion in the basal plane by reducing the energy difference between the prismatic and basal cores. The effect of solutes characterizes the difference in the deformation mode of pure Ti and -Ti alloys.
Kurihara, Kensuke*; Lobzenko, I.; Tsuru, Tomohito; Serizawa, Ai*
Keikinzoku, 72(2), p.47 - 53, 2022/02
Nanoclusters formed in Al-Mg-Si alloys affect the aging behavior of the alloys depending on the formation temperature. In the present study, first-principles calculations were carried out to evaluate the two- and three-body interactions between Mg, Si atoms and vacancies in the Al matrix and to estimate the effect of local bond structures on the formation of nanoclusters. Monte Carlo simulations were subsequently performed to investigate the stable structure of nanocluster formed in Al-Mg-Si alloy. We found that Mg-Si bond and Si-Vac bond were stable in Al matrix. The result showed that the solute atoms are easy to aggregate with another type of atoms and that Si atom had a strong attractive interaction with a vacancy. Mg-Si-vacancy three-body bond were more stable than Mg-Si two-body bond and Si-vacancy two-body bond in Al matrix. Therefore, vacancies were strongly trapped within the cluster region due to the stable local bonds composed of Mg and Si atoms which indicates that the nanoclusters in Al matrix were thermally stabilized by the stable bonds between solute atoms and vacancy. In addition, these results suggested that inner bonds of nanocluster played a significant role in not only the thermal stability but also the formation and growth behavior of nanoclusters during aging at low temperatures.
Shiihara, Yoshinori*; Kanazawa, Ryosuke*; Matsunaka, Daisuke*; Lobzenko, I.; Tsuru, Tomohito; Koyama, Masanori*; Mori, Hideki*
Scripta Materialia, 207, p.114268_1 - 114268_4, 2022/01
Times Cited Count：4 Percentile：31.89(Nanoscience & Nanotechnology)This study reports grain boundary (GB) energy calculations for 46 symmetric-tilt GBs in -iron using molecular mechanics based on an artificial neural network (ANN) potential and compares the results with calculations based on the density functional theory (DFT), the embedded atom method (EAM), and the modified EAM (MEAM). The results by the ANN potential are in excellent agreement with those of the DFT (5% on average), while the EAM and MEAM significantly differ from the DFT results (about 27% on average). In a uniaxial tensile calculation of GB, the ANN potential reproduced the brittle fracture tendency of the GB observed in the DFT while the EAM and MEAM mistakenly showed ductile behaviors. These results demonstrate the effectiveness of the ANN potential in calculating grain boundaries of iron, which is in high demand in modern industry.
Gilbert, M. R.*; Arakawa, Kazuto*; Suzudo, Tomoaki; Tsuru, Tomohito; 26 of others*
Journal of Nuclear Materials, 554, p.153113_1 - 153113_31, 2021/10
Times Cited Count：18 Percentile：90.98(Materials Science, Multidisciplinary)Modelling will continue to do so until the first generation of fusion power plants come on line and allow long-term behaviour to be observed. In the meantime, the modelling is supported by experiments that attempt to replicate some aspects of the eventual operational conditions. In 2019, a group of leading experts met under the umbrella of the IEA to discuss the current position and ongoing challenges in modelling of fusion materials and how advanced experimental characterisation is aiding model improvement. This review draws from the discussions held during that workshop. Topics covering modelling of irradiation-induced defect production and fundamental properties, gas behaviour, clustering and segregation, defect evolution and interactions are discussed, as well as new and novel multiscale simulation approaches, and the latest efforts to link modelling to experiments through advanced observation and characterisation techniques.
Suzudo, Tomoaki; Tsuru, Tomohito
AIP Advances (Internet), 11(6), p.065012_1 - 065012_7, 2021/06
Times Cited Count：2 Percentile：33.17(Nanoscience & Nanotechnology)In the current study, we analyzed the self-interstitial atoms (SIAs) in BCC molybdenum (Mo) and tungsten (W) in comparison with other BCC transition metals utilizing first-principles method; particularly, we focused on uncommon dumbbells, whose direction are inclined from 
111
toward 110 on the {110} plane. Such a direction is not stable neither in the group 5 BCC metals (i.e., vanadium, niobium, and tantalum) nor in -iron. Our first-principles relaxation simulations indicated that inclined dumbbells were more energetically-favored than common 111 dumbbells in Mo, while this is not necessarily the case for W. However, under a certain degree of lattice strain, such as shear or expansive strain, could make inclined dumbbells more favored also in W, suggesting that the lattice strain can substantially influence the migration barrier of SIAs in these metals because inclined dumbbells generally have a larger migration barrier than 111 dumbbells.
Yamaguchi, Masatake; Itakura, Mitsuhiro; Tsuru, Tomohito; Ebihara, Kenichi
Materials Transactions, 62(5), p.582 - 589, 2021/05
Times Cited Count：7 Percentile：74.69(Materials Science, Multidisciplinary)no abstracts in English
Tsuru, Tomohito
Materia, 60(1), p.25 - 29, 2021/01
The plastic deformation is determined by the average collective motion of dislocations. The subsequent interaction between dislocations in different slip planes contributes to the hardening process. In this paper, I develop parallelized molecular dynamics and visualization codes to simulate three-dimensional polycrystalline models including intergranular dislocation sources and explore a mechanism of T-C asymmetry for UFG metals. In addition, we performed the first-principles calculations of the dislocation core and examined the interaction energy between a screw dislocation and solute and the change in energy barrier for dislocation motion, where a quadrupolar configuration was used to evaluate the effects of solute on dislocation motion.
-iron; A Molecular dynamics studySuzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito
AIP Advances (Internet), 10(11), p.115209_1 - 115209_8, 2020/11
Times Cited Count：5 Percentile：44.02(Nanoscience & Nanotechnology)The mechanism of their brittle fracture of BCC metals is not fully understood. In this study, we conduct a series of three-dimensional molecular dynamics simulations of cleavage fracture of -iron. In particular, we focus on mode-I loading starting from curved crack fronts. In the simulations, brittle fractures are observed at cleavages on the {100} plane, while the initial cracks become blunted on other planes as a result of dislocation emissions. Our modeling results agreed with a common experimental observation, that is, {100} is the preferential cleavage plane in bcc transition metals.
Toda, Hiroyuki*; Tsuru, Tomohito; Yamaguchi, Masatake; Matsuda, Kenji*; Shimizu, Kazuyuki*; Hirayama, Kyosuke*
Kagaku, 75(10), p.48 - 53, 2020/10
Highly-concentrated precipitations play therefore dominant role in mechanical properties and hydrogen embrittlement of aluminum alloys. It has been considered that the coherent interface between matrix and precipitation does not contribute to the crack initiation and embrittlement due to its coherency. Here, we discovered the origin of unprecedented quasi-cleavage fracture mode. Hydrogen partitioning at various defect sites is investigated comprehensively combined with experiment, theory and first-principles calculations. We demonstrate that despite low excess free volume, the aluminum-precipitation interface is more preferable trap site than void and grain boundary. The cohesivity of the interface deteriorates significantly with increasing occupancy while hydrogen atoms are trapped stably up to extremely high occupancy equivalent to spontaneous cleavage.
