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Yamaguchi, Masatake; Ebihara, Kenichi; Itakura, Mitsuhiro; Tsuru, Tomohito
Scripta Materialia, 255, p.116366_1 - 116366_5, 2025/01
Times Cited Count:0Reduction of grain boundary cohesive energy by hydrogen has been considered as one of the candidate causes of grain boundary fracture in steels and aluminum alloys. Recently, the effects of grain boundary segregation elements have been investigated by first-principles calculations, but there are few studies that quantitatively estimate the grain boundary cohesive energy. In this study, we describe a quantitative evaluation method using first-principles calculation results and show some examples of experimental calculations.
Yano, Rei*; Tanaka, Masaki*; Yamasaki, Shigeto*; Morikawa, Tatsuya*; Tsuru, Tomohito
Materials Transactions, 65(10), p.1260 - 1267, 2024/10
Impact tests and tensile tests were conducted between 77K and 450K in order to elucidate the temperature dependence of absorbed-impact energy, yield stress, effective shear stress, activation volume, and activation enthalpy. The impact-absorbed energy decreased with decreasing test temperature, however, this alloy did not undergo low-temperature embrittlement although it has a bcc structure. Tensile tests showed changes in both the work-hardening rate and the temperature dependence of yield stress at approximately 120 K. This suggests a change in the mechanism behind the plastic deformation at the temperature. The temperature dependence of the activation enthalpy for dislocation glide suggests that double-kink nucleation of a screw dislocation is the dominant mechanism for the dislocation glide from 150K to 200 K, while the interaction between a dislocation and solute atoms dominantly controls the dislocation glide above 200 K. Superelasticity appears in stress-strain curves tested below 120 K, suggesting that the yielding is governed by transformation-induced plasticity below 120 K. The enhanced toughness at low temperatures in these alloys is discussed from the viewpoint of dislocation shielding theory.
Tsuru, Tomohito
Materials Transactions, 65(9), p.988 - 994, 2024/09
Times Cited Count:0 Percentile:0.00(Materials Science, Multidisciplinary)Some high-entropy alloys (HEAs) with the face-centered cubic (FCC) structure have an excellent strength-ductility balance. While unique deformation modes such as fine twinning patterns other than dislocation glide contribute to the mechanical properties, it has not understood what fundamental properties and features of HEAs cause such unique deformation. In the present study, fundamental properties responsible for the excellent mechanical properties of CoCrFeNiMn and its subsystems were explored comprehensively by the first-principles calculations. The local lattice distortion reaches almost 2% of the Burger vector, which contributes to improving strength in HEAs. Furthermore, the stacking fault energy (SFE) was significantly low in random solid solution, while it increases around some domains where the short-range order (SRO) is formed. The increase in the SFE is caused by the disturbance of the chemical SRO and the spin order due to the SF formation. Our calculations suggest that low and high SFE domains distributed in a solid solution region unique to HEAs lead to successive activation of various deformation modes (Plaston), which achieves excellent strength-ductility balance.
Ahmed, A.*; Uttarasak, K.*; Tsuchiya, Taiki*; Lee, S.*; Nishimura, Katsuhiko*; Nunomura, Norio*; Shimizu, Kazuyuki*; Hirayama, Kyosuke*; Toda, Hiroyuki*; Yamaguchi, Masatake; et al.
Journal of Alloys and Compounds, 988, p.174234_1 - 174234_9, 2024/06
Times Cited Count:3 Percentile:87.51(Chemistry, Physical)This study aims to clarify the growth process of the-phase in Al-Mg-Si alloys from the point of view of morphology evolution. For this research, the -phase orientation relationship, shape, growth process, misfit value, and interfacial condition between the -phase and Al matrix were investigated using high-resolution transmission electron microscopy (HR-TEM), focus ion beam (FIB), and optical microscope (OM). Results include the identification of {111} facets at the edges of the -phase, as well as the proposal of two new three-dimensional shapes for the -phase. We purposed the morphology evolution during the growth process of MgSi crystal and calculated the misfit to understand the unstable (111) facet has a higher misfit value as compared to the (001) and (011) facets. Our observations provide how they influence the behavior of MgSi crystals.
Shimizu, Kazuyuki*; Nishimura, Katsuhiko*; Matsuda, Kenji*; Akamaru, Satoshi*; Nunomura, Norio*; Namiki, Takahiro*; Tsuchiya, Taiki*; Lee, S.*; Higemoto, Wataru; Tsuru, Tomohito; et al.
Scripta Materialia, 245, p.116051_1 - 116051_6, 2024/05
Times Cited Count:0 Percentile:0.00(Nanoscience & Nanotechnology)Hydrogen at the mass ppm level causes hydrogen embrittlement in metallic materials, but it is extremely difficult to experimentally elucidate the hydrogen trapping sites. We have taken advantage of the fact that positive muons can act as light isotopes of hydrogen to study the trapping state of hydrogen in matter. Zero-field muon spin relaxation experiments and the density functional theory (DFT) calculations for hydrogen trapping energy are carried out for AlMn. The DFT calculations for hydrogen in AlMn have found four possible trapping sites in which the hydrogen trapping energies are 0.168 (site 1), 0.312 (site 2), 0.364 (site 3), and 0.495 (site 4) in the unit of eV/atom. Temperature variations of the deduced dipole field width () indicated step-like changes at temperatures, 94, 193, and 236 K. Considering their site densities, the observed change temperatures are interpreted by trapping muons at sites 1, 3, and 4.
Suzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito; Mori, Hideki*
Journal of Applied Physics, 135(7), p.075102_1 - 075102_7, 2024/02
Times Cited Count:0 Percentile:0.00(Physics, Applied)Fracture of body centred cubic (bcc) metals and alloys below the ductile-to-brittle transition temperature is brittle. This is theoretically explained by the notion that the critical stress intensity factor of a given crack front for brittle fracture is smaller than that for plasticdeformation; hence, brittle fracture is chosen over plastic deformation. Although this view is true from a macroscopic point of view, such brittle fracture is always accompanied by small-scale plastic deformation in the vicinity of the crack tip, i.e. crack tip plasticity. This short paper investigates the origin of this plasticity using atomistic modeling with a recently developed machine-learning interatomic potential of -Fe. The computational results identified the precursor of crack tip plasticity, i.e. the group of activated atoms dynamically nucleated by fast crack propagation.
Somekawa, Hidetoshi*; Tsuru, Tomohito; Singh, A.*
Materials Science & Engineering A, 893, p.146066_1 - 146066_8, 2024/02
Times Cited Count:2 Percentile:71.29(Nanoscience & Nanotechnology)The effect of p-block elements (Ga, Ge and In) addition on grain boundary structures and room temperature mechanical responses was investigated on extruded Mg binary alloys with fine-grained structures. Grain boundary segregation was confirmed in the Mg-Ga and Mg-In alloys, whereas the Mg-Ge alloy did not show such microstructures associated with solubility. Grain boundary segregation affected the plastic deformation of the Mg-Ga and Mg-In alloys. In particular, the Mg-In alloy had a large strain rate dependency and exhibited good deformability at low strain rate regimens. First-principles calculations indicated that p-block elements produce a bond-weakening effect at grain boundaries, and atomistic distances at grain boundaries varies according to the element. Solute atom which brings about both bond-weakening and bond-expansion effects to Mg atoms is effective in enhancing the contribution of grain boundary sliding in deformation.
Tsuru, Tomohito; Han, S.*; Matsuura, Shutaro*; Chen, Z.*; Kishida, Kyosuke; Lobzenko, I.; Rao, S.*; Woodward, C.*; George, E.*; Inui, Haruyuki*
Nature Communications (Internet), 15, p.1706_1 - 1706_10, 2024/02
Times Cited Count:8 Percentile:97.61(Multidisciplinary Sciences)Refractory high-entropy alloys (RHEAs) have attracted attention because of their potential for use in ultrahigh-temperature applications. Unfortunately, their body-centered-cubic (BCC) crystal structures make them more brittle than the ductile and fracture-resistant face-centered-cubic (FCC) HEAs. RHEAs also display significantly lower creep strengths than a leading Ni-base superalloy and its FCC matrix. To overcome these drawbacks and develop RHEAs into viable structural materials, improved fundamental understanding is needed of factors that control strength and ductility. Here we investigate two model RHEAs, TiZrHfNbTa and VNbMoTaW, and show that the former is plastically compressible down to 77 K, whereas the latter is not below 298 K. We find that hexagonal close-packed (HCP) elements in TiZrHfNbTa lower its dislocation core energy, increase its lattice distortion, and lower its shear modulus relative to VNbMoTaW whose elements are all BCC, leading to the formers higher ductility and modulus-normalized yield strength. Consistent with our yield strength models, primarily screw dislocations are present in TiZrHfNbTa after deformation, but equal numbers of edge and screw segments in VNbTaMoW. Dislocation cores are compact in VNbTaMoW and extended in TiZrHfNbTa, and different macroscopic slip planes are activated in the two RHEAs, which we attribute to the concentration of HCP elements. Our findings demonstrate how electronic structure changes related to the ratio of HCP to BCC elements can be used to control strength, ductility, and slip behavior to develop the next generation of high-temperature materials for more efficient power plants and transportation.
Suzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito; Mori, Hideki*
Zairyo, 73(2), p.129 - 135, 2024/02
Body-centered-cubic transition metals, such as Fe and W, cleave along the {100} plane. To find out the mechanism of this response, atomistic simulations of curved crack-fronts of bcc Fe were conducted at 0 K using an interatomic potential created by an artificial neural network (ANN) technique. We discovered that dislocations can be emitted from the curved crack fronts along the {110} crack plane, and this phenomenon explains why the cleavage is observed only along the {100} plane. In addition, the cleavage simulations along {100} at the elevated temperature were found to be accompanied by plasticity; namely, they represented more realistic fracture.
Tsuru, Tomohito; Lobzenko, I.; Ogata, Shigenobu*; Han, W.-Z.*
Journal of Materials Research and Technology, 28, p.1013 - 1021, 2024/01
Times Cited Count:2 Percentile:22.95(Materials Science, Multidisciplinary)Some solute atoms induce hardening and embrittlement in body-centered-cubic refractory metals. Especially interstitial oxygen has a dramatic hardening effect in Nb, where the yield stress of oxygen-doped Nb alloys becomes more than twice as high as that of pure Nb. Conventional mechanisms cannot explain the oxygen-induced dramatic hardening since the interaction between dislocation and oxygen is relatively weak. Here, we focused on the three-body interaction of a screw dislocation with oxygen and vacancy. Our first-principles calculations revealed that the formation of vacancy-oxygen pair enhances the attractive interaction with a screw dislocation though the interaction between oxygen and dislocation is repulsive. Furthermore, this feature was found to be a unique nature of oxygen in Nb. The vacancy-oxygen pair increases the energy barrier for dislocation motion more significantly than an isolated vacancy and oxygen interstitial. We have discovered a new oxygen-induced mechanism: a unique octahedral-tetrahedral shuffling process of oxygen dominantly contributes to the dramatic hardening. Thus, the widely distributed vacancy-oxygen pairs behave as strong obstacles for dislocation motion that causes damage accumulation and successive hardening in oxygen-doped BCC alloys.
Yamaguchi, Masatake; Ebihara, Kenichi; Tsuru, Tomohito; Itakura, Mitsuhiro
Materials Transactions, 64(11), p.2553 - 2559, 2023/11
Times Cited Count:4 Percentile:42.11(Materials Science, Multidisciplinary)We attempted to calculate the hydrogen trapping energies on the incoherent interfaces of MgZn precipitates and MgSi crystallites in aluminum alloys from first-principles calculations. Since the unit cell containing the incoherent interface does not satisfy the periodic boundary condition, resulting in a discontinuity of crystal blocks, the hydrogen trapping energy was calculated in a region far from the discontinuity (vacuum) region. We found considerable trapping energies for hydrogen atoms at the incoherent interfaces consisting of assumed atomistic arrangement. We also conducted preliminary calculations of the reduction in the cohesive energy by hydrogen trapping on the incoherent interfaces of MgSi in the aluminum matrix.
Yano, Rei*; Tanaka, Masaki*; Yamasaki, Shigeto*; Morikawa, Tatsuya*; Tsuru, Tomohito
Keikinzoku, 73(10), p.497 - 503, 2023/10
Impact tests and tensile tests were conducted between 77 K and 450 K in order to elucidate the temperature dependence of absorbed-impact energy, yield stress, effective shear stress, and activation volume. The impact-absorbed energy decreased with decreasing test temperature, however, this alloy did not undergo low-temperature embrittlement although it has a bcc structure. Tensile tests showed changes in both the work-hardening rate and the temperature dependence of yield stress at approximately 120 K. This suggests a change in the mechanism behind the plastic deformation at the temperature. The temperature dependence of the activation enthalpy for dislocation glide suggests that double-kink nucleation of a screw dislocation is the dominant mechanism for the dislocation glide from 150 K to 200 K, while the interaction between a dislocation and solute atoms dominantly controls the dislocation glide above 200 K. On the other hand, superelasticity appears below 120 K, suggesting that the yielding is governed by transformation-induced plasticity below 120 K. The enhanced toughness at low temperatures in these alloys is discussed from the viewpoint of dislocation shielding theory.
Chong, Y.*; Gholizadeh, R.*; Guo, B.*; Tsuru, Tomohito; Zhao, G.*; Yoshida, Shuhei*; Mitsuhara, Masatoshi*; Godfrey, A.*; Tsuji, Nobuhiro*
Acta Materialia, 257, p.119165_1 - 119165_14, 2023/09
Times Cited Count:19 Percentile:96.86(Materials Science, Multidisciplinary)Metastable titanium alloys possess excellent strain-hardening capability, but suffer from a low yield strength. As a result, numerous attempts have been made to strengthen this important structural material in the last decade. Here, we explore the contributions of grain refinement and interstitial additions in raising the yield strength of a Ti-12Mo (wt.%) metastable titanium alloy. Surprisingly, rather than strengthening the material, grain refinement actually lowers the ultimate tensile strength in this alloy. This unexpected and anomalous behavior is attributed to a significant enhancement in strain-induced martensite phase transformation, where in-situ synchrotron X-ray diffraction analysis reveals, for the first time, that this phase is much softer than the parent phase. Instead, a combination of both oxygen addition and grain refinement is found to realize an unprecedented strength-ductility synergy in a Ti-12Mo-0.3O (wt.%) alloy. The advantageous effect of oxygen solutes in this ternary alloy is twofold. Firstly, solute oxygen largely suppresses strain-induced transformation to the martensite phase, even in a fine-grained microstructure, thus avoiding the softening effect of excessive amounts of martensite. Secondly, oxygen solutes readily segregate to twin boundaries, as revealed by atom probe tomography. This restricts the growth of deformation twins, thereby promoting more extensive twin nucleation, leading to enhanced microstructural refinement. The insights from our work provide a cost-effective rationale for the design of strong yet tough metastable titanium alloys, with significant implications for more widespread use of this high strength-to-weight structural material.
Lobzenko, I.; Tsuru, Tomohito; Shiihara, Yoshinori*; Iwashita, Takuya*
Materials Research Express (Internet), 10(8), p.085201_1 - 085201_12, 2023/08
Times Cited Count:0 Percentile:0.00(Materials Science, Multidisciplinary)Unlike alloys with a crystal lattice, metallic glasses (MG) do not possess distinctive defects but demonstrate a highly heterogeneous response to mechanical deformation, even in near-elastic regimes. The difficulties in describing such non-uniform behavior hamper the prediction of the mechanical properties of MGs. We apply first-principles calculations of atomic stress in CuZr MG to reveal its response to shear strain. That approach allows one to probe such parameters as displacement vector, charge transfer, or change in chemical bonds on the lowest atomic level. We find correlations between the mentioned parameters and show the importance of atomic von Mises stress in the comprehensive description of the mechanical state of a glassy system.
Kurihara, Kensuke*; Lobzenko, I.; Tsuru, Tomohito; Serizawa, Ai*
Materials Transactions, 64(8), p.1930 - 1936, 2023/08
Times Cited Count:0 Percentile:0.00(Materials Science, Multidisciplinary)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 estimate the effect of local bonding on the formation of nanoclusters. Monte Carlo simulations were subsequently performed to investigate the stable structure of the nanocluster formed in Al-0.95 mass pct Mg-0.81 mass pct Si alloy. We found that the Mg-Si and Si-Vac pairs are stable in the Al matrix. The result shows that the solute atoms easily aggregate with different types of solute atoms and that the Si atom has a strong attractive interaction with a vacancy. Furthermore, Mg-Si-vacancy three-body clusters is more stable than Mg-Si and Si-vacancy pairs in the Al matrix. The nanoclusters in the Al matrix were thermally stabilized by the stable configurations between solute atoms and vacancy. Thus, the electronic structure calculations suggested that the local bondings within a nanocluster play a significant role in not only the thermal stability but also the formation and growth behavior of nanoclusters during aging at low temperatures.
Tsuru, Tomohito; Nishimura, Katsuhiko*; Matsuda, Kenji*; Nunomura, Norio*; Namiki, Takahiro*; Lee, S.*; Higemoto, Wataru; Matsuzaki, Teiichiro*; Yamaguchi, Masatake; Ebihara, Kenichi; et al.
Metallurgical and Materials Transactions A, 54(6), p.2374 - 2383, 2023/06
Times Cited Count:1 Percentile:22.95(Materials Science, Multidisciplinary)Although hydrogen embrittlement susceptibility of high-strength Al alloys is recognized as a critical issue in the practical use of Al alloys, identifying the hydrogen trapping or distribution has been challenging. In the present study, an effective approach based on experiment and simulation is proposed to explore the potential trap sites in Al alloys. Zero-field muon spin relaxation experiments were carried out for Al-0.5%Mg, Al-0.2%Cu, Al-0.15%Ti, Al-0.011%Ti, Al-0.28%V, and Al-0.015%V (at.%) in the temperature range from 5 to 300 K. The temperature variations of the dipole field widths have revealed three peaks for Al-0.5%Mg, four peaks for Al-0.2%Cu, three peaks for Al-0.011%Ti and Al-0.015%V. Atomic configurations of the muon trapping sites corresponding to the observed peaks are well assigned using the first-principles calculations for the trap energies of hydrogen around a solute and solute-vacancy pair. The extracted linear relationship between the muon peak temperature and the trap energy enables us to explore the potential alloying elements and their complex that have strong binding energies with hydrogen in Al alloys.
Mori, Hideki*; Tsuru, Tomohito; Okumura, Masahiko; Matsunaka, Daisuke*; Shiihara, Yoshinori*; Itakura, Mitsuhiro
Physical Review Materials (Internet), 7(6), p.063605_1 - 063605_8, 2023/06
Times Cited Count:2 Percentile:20.10(Materials Science, Multidisciplinary)The introduction of obstacles (e.g., precipitates) for controlling dislocation motion in molecular structures is a prevalent method for designing the mechanical strength of metals. Owing to the nanoscale size of the dislocation core ( 1 nm), atomic modeling is required to investigate the interactions between the dislocation and obstacles. However, conventional empirical potentials are not adequately accurate, in contrast to the calculations based on density functional theory (DFT). Therefore, the atomic-level details of the interactions between the dislocations and obstacles remain unclarified. To this end, this study applied an artificial neural network (ANN) framework to construct an atomic potential by leveraging the high accuracy of DFT. Using the constructed ANN potential, we investigated the dynamic interaction between the edge dislocation and obstacles in BCC iron. When the dislocation crossed the void, an ultrasmooth and symmetric half-loop was observed for the bowing-out dislocation. Except for the screw dislocation, the Peierls stress of all the dislocations predicted using the ANN was less than 100 MPa. More importantly, the results confirmed the formation of an Orowan loop in the interaction between a rigid sphere and dislocation. Furthermore, we discovered a phenomenon in which the Orowan loop disintegrated into two small loops during its interaction with the rigid sphere and dislocation.
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
Times Cited Count:20 Percentile:94.23(Multidisciplinary Sciences)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:67 Percentile:99.58(Engineering, Mechanical)