Initialising ...
Initialising ...
Initialising ...
Initialising ...
Initialising ...
Initialising ...
Initialising ...
小林 恵太; 中村 博樹; 板倉 充洋
Materialia, 48, p.102823_1 - 102823_8, 2026/08
二酸化ウラン(UO
)は典型的な核燃料材料であるが、その熱物性を広い温度範囲にわたって予測することは依然として困難である。この困難の一因は、低温で現れる複雑な磁気秩序にある。UOではスピン軌道相互作用により、スピンと格子の自由度の間に強い結合が生じる。本研究では、UOの磁気状態を記述するために、スピン自由度とスピン・軌道相互作用を明示的に組み込んだスピンニューラルネットワークポテンシャルを開発した。スピンダイナミクスを取り入れた機械学習分子動力学シミュレーションにより、反強磁性・常磁性転移を再現することに成功した。得られた転移温度は実験で観測される値と同程度のオーダーであり、機械学習ポテンシャルがアクチノイド酸化物における大規模なスピン格子シミュレーションを可能にし、複雑な磁性材料の予測モデリングに向けた実用的な手法を提供できることを示している。
telier effect in an Al-Mg-Zn-based crossover aluminum alloyZhang, X.*; Li, Y.*; Wei, S.*; Guo, H.*; He, Z.*; Yang, C.*; Gong, W.; Harjo, S.; Zhou, D.*; Li, Z.*; et al.
Acta Materialia, 308, p.121990_1 - 121990_18, 2026/04
被引用回数：7 パーセンタイル：98.38(Materials Science, Multidisciplinary)Dynamic strain aging (DSA) causes serrated flow, known as the Portevin-Le Chtelier (PLC) effect, through interactions between solute atoms and dislocations. In this study, tensile tests on an Al-Mg-Zn crossover solid-solution alloy revealed that DSA and strain-induced dynamic precipitation jointly control serration behavior. At low strain rates, DSA-assisted precipitation produced Type C serrations, whereas high strain rates suppressed precipitation and promoted Type A serrations. High-energy X-ray diffraction and TEM analyses showed that screw dislocations dominated early deformation and governed plastic flow localization through cross-slip. Frequent cross-slip at high strain rates generated dislocation microbands responsible for Type A serrations, highlighting the primary role of screw dislocations rather than edge dislocations. A constitutive model incorporating DSA-assisted strengthening successfully predicted flow behavior over a wide strain-rate range.
伊東 達矢; 小川 祐平*; Gong, W.; 川崎 卓郎; 柴田 曉伸*; Harjo, S.
Scripta Materialia, 273, p.117084_1 - 117084_6, 2026/03
被引用回数：5 パーセンタイル：60.79(Nanoscience & Nanotechnology)The effect of solute hydrogen on stacking fault evolution in austenitic steels remains debated. In this study, the changes in stacking fault probability in the 
111
//loading direction grains family (
) of hydrogen-charged and non-charged Fe-24Cr-19Ni austenitic steels were evaluated using 
neutron diffraction during tensile deformation at 223 and 177 K. When values were plotted against macroscopic strain, hydrogen apparently enhanced stacking fault evolution. However, when identical data were translated into the form of versus stress, the superficial hydrogen-effect on notably disappeared. Rather, deformation temperature played more predominant role - lower temperature led to higher regardless of hydrogen-charging, reflecting the reduction of stacking fault energy with decreasing temperature. These findings demonstrate that hydrogen has a minor effect on stacking fault evolution compared with temperature and applied stress.
Li, H.*; Gong, W.; 川崎 卓郎; Harjo, S.; Zheng, R.*; 他6名*
Acta Materialia, 305, p.121884_1 - 121884_10, 2026/02
被引用回数：3 パーセンタイル：96.93(Materials Science, Multidisciplinary)The quest for lightweight and highly formable magnesium (Mg) alloys has drawn significant attention due to the growing demand for energy-efficient structural materials. Achieving high ductility in Mg at room temperature, which is critical for mass production of structural components, remains a formidable challenge despite decades of research. In this study, we demonstrate super-ductility in an ultrafine-grained (UFG) Mg alloy at room temperature. By microalloying with trace manganese (Mn) and reducing the grain size to sub-micron scale, Mg-0.3Mn binary alloy achieves an exceptional room temperature tensile elongation of 135% at a quasi-static strain rate. Detailed microstructural analysis reveals that grain boundary (GB) sliding, rather than intragranular dislocation slip, is the dominant deformation mechanism in the UFG Mg-0.3Mn alloy. Unlike conventional alloying strategies that lead to GB pinning, the segregation of Mn element along GBs in a manner of nano-clusters could reduce interfacial bonding strength, acting as a lubricant to facilitate GB sliding and thus dramatically boost the ductility. This innovative GB engineering approach unlocks unprecedentedly remarkable deformability of Mg-based alloys at room temperature, paving the way for next-generation lightweight structural applications.
Zhu, L.*; Dong, W.*; Naeem, M.*; Kong, H.*; Hu, C.*; Fan, Z.*; Gong, W.; Harjo, S.; Lan, S.*; Wu, Y.*; et al.
Acta Materialia, 303, p.121734_1 - 121734_10, 2026/01
被引用回数：3 パーセンタイル：60.79(Materials Science, Multidisciplinary)Body-centered cubic (BCC) metals typically exhibit high yield strength but limited work hardening and uniform elongation, especially at low temperatures. High-entropy alloys (HEAs) offer opportunities to overcome these limitations, though their deformation mechanisms remain unclear. Using in situ neutron diffraction and microstructural analysis, this study identifies the origin of the exceptionally large uniform elongation at liquid nitrogen temperature in a single-phase BCC (TiZrHf)
Al
Nb
HEA. Initial plastic deformation is governed by a BCC-to-orthorhombic (
") transformation, followed by " twinning and deformation-induced amorphization at later stages. The cooperation of these mechanisms suppresses work softening from dislocation plasticity, enabling high yield strength with large uniform elongation and providing a viable strategy for designing cryogenic structural materials.
Cho, K.*; 山下 葵平*; 角谷 心之輔*; 齊藤 拓馬*; 佐々木 泰祐*; 澤泉 克彦*; 奥川 将行*; 小泉 雄一郎*; 眞山 剛*; 菊川 泰地*; et al.
Acta Materialia, 303, p.121696_1 - 121696_18, 2026/01
被引用回数：10 パーセンタイル：82.42(Materials Science, Multidisciplinary)The deformation behavior and strengthening mechanism of Inconel 718 with a hierarchical structure composed of microscale crystallographic lamellar microstructure (CLM) and nanoscale cellular structure, fabricated by laser powder bed fusion, were clarified via nanoscale microstructural and in-situ neutron diffraction analyses. The CLM is a layered structure parallel to the building direction (BD) and consists of relatively wide main and narrow sub-layers with 110 and 100 orientations, respectively, with respect to BD. This is the first study to demonstrate that the yield stress of the alloys depends strongly on deformation stresses of the sub-layers, even though Schmid factors of the primary slip system for both layers are the same. The sub-layer continues to deform elastically even beyond the micro-yield point of the main layer, which results in the macroscopic strengthening at an early stage of deformation. On the other hand, the cellular structure is formed in both layers, associated with a dendritic cell growth along 100 direction, Nb segregation between the cells and an accumulation of dislocations to decrease a residual stress. The cell boundaries with numerous dislocations and Nb segregation act as a strong barrier to dislocation motion resulting in a stress increase through the Hall-Petch law, even though they are low-angle grain boundaries. The spacing and morphology of the cell boundary depend strongly on fabrication conditions. The optimized cellular structure provides significant strengthening comparable to or greater than that caused by large-angle grain boundaries, thereby increasing the macroscopic strength of the alloys through hardening of the sub-layer.
Chong, Y.*; 都留 智仁; Gholizadeh, R.*; Minor, A. M.*; 辻 伸泰*
Acta Materialia, 301, p.121523_1 - 121523_12, 2025/12
被引用回数：6 パーセンタイル：77.29(Materials Science, Multidisciplinary)六方最密充填(HCP)チタン合金は、非対称なHCP結晶構造のため本質的に独立した滑り系が少ないため、大きな延性を達成するには双晶形成が不可欠である。一般に双晶形成は原理的には微量の格子間酸素によって抑制され、チタンの延性が大幅に低下することが知られているが、その根本的なメカニズムは議論の余地がある。本研究では、Ti-O合金の双晶形成/双晶回復挙動に関する体系的なマルチスケール研究を報告し、格子間酸素が双晶形成を阻害する要因を検討した。アトムプローブトモグラフィーを使用して、酸素原子が{10
2}
引張双晶境界と{11
2}圧縮双晶境界の両方に偏析することを初めて明らかにした。また、第一原理計算によって、酸素シャッフルメカニズムによる双晶境界への酸素原子の強いピン止め効果が示され、これにより異なる温度でのTi-O合金の双晶境界の特異な移動形態を説明することに成功した。これらの実験と計算による研究から得られた知見は、格子間不純物含有量の変動に対する許容度を高めたチタン合金の設計の根拠となり、この高強度で軽量な材料のより広範な使用に大きな意味をもたらす。
neutron diffraction analysis染川 英俊*; Gong, W.; 川崎 卓郎; Harjo, S.; Singh, A.*; 友田 陽*
Scripta Materialia, 269, p.116921_1 - 116921_6, 2025/12
被引用回数：4 パーセンタイル：60.79(Nanoscience & Nanotechnology)Deformation mechanism at room-temperature of fine-grained Pure Mg, AZ31 and Mg-Mn alloys is examined through in-situ neutron diffraction method and postmortem microstructural observations. Extension twins do not form in any of the specimens. In the AZ31 alloy, lattice strain and integrated intensity of individual planes change differently with progression of tensile tests, indicating large plastic anisotropy. This is due to large number of dislocation slips on not only basal but also prismatic planes. Whereas, Pure Mg and Mg-Mn alloy show a small difference in lattice strain and integrated intensity between diffraction peaks, because grain boundary sliding plays a role in relaxation of stress accumulations at grain boundaries, with less dependence on crystallographic orientation. Neutron diffraction analysis in Pure Mg and Mg-Mn alloy reveals that dislocation slips (on mainly basal plane) are generated by mechanisms associated with both accommodation process for grain boundary sliding and general intragranular plastic deformation.
山口 正剛; 海老原 健一; 板倉 充洋
Scripta Materialia, 268, p.116887_1 - 116887_6, 2025/11
被引用回数：8 パーセンタイル：82.42(Nanoscience & Nanotechnology)Understanding the mechanism of hydrogen embrittlement in steel requires knowledge of hydrogen trapping behavior at lattice defects in iron. However, first-principles calculations using atomistic modeling of an edge dislocation core in body-centered cubic ferromagnetic iron remain challenging because they require several hundred atoms for the core structure and must account for the influence of a long-range strain field around the core. We calculated the hydrogen trapping energies at iron's most common edge dislocation core from first principles; we used a relatively small unit cell (378 Fe atoms) containing two cores of opposite signs with periodic boundary conditions. The cell size dependence of the hydrogen trapping energies was estimated using a recently developed machine-learning neural network potential for the iron-hydrogen system. Although the small cell size led to overestimating the trapping energy, it was less than 10 %.
(Al, Zn)
Approximant crystal; Influence of chemical disorder清水 一行*; 山口 正剛; 赤丸 悟士*; 西村 克彦*; 阿部 李音*; 佐々木 泰祐*; Wang, Y.*; 戸田 裕之*
Scripta Materialia, 265, p.116730_1 - 116730_7, 2025/08
被引用回数：5 パーセンタイル：77.29(Nanoscience & Nanotechnology)The approximant crystal Mg(Al, Zn) (T-phase in Al-Zn-Mg alloys) holds the potential for enhancing both strength and hydrogen embrittlement resistance in aluminum alloys when present as nano-precipitates. Our previous computational exploration indicated strong hydrogen trapping but neglected the inherent chemical disorder of this approximant crystal. This study revisits hydrogen trapping in Mg(Al, Zn), directly including chemical disorder via special quasirandom structures. Density functional theory calculations reveal that, while chemical disorder introduces variations in trapping energies, the overall trend of strong trapping persists. Tetrahedral sites coordinated by Mg atoms exhibit particularly strong trapping, with smaller tetrahedral volumes correlating with stronger trapping due to enhanced Mg-H interactions. Multiple hydrogen occupation of these sites is also calculated, resulting in high hydrogen densities. Experimental validation using thermal desorption spectroscopy on a bulk Mg(Al, Zn) sample confirms hydrogen trapping, reinforcing the potential of this phase for designing advanced, hydrogen-resistant aluminum alloys.
Zheng, R.*; Gong, W.; 他6名*
Acta Materialia, 293, p.121098_1 - 121098_12, 2025/07
被引用回数：10 パーセンタイル：88.88(Materials Science, Multidisciplinary)Hall-Petch law fails when grains smaller than a critical size, due to grain boundary (GB) kinetics-dominated plasticity. To enhance strength, improving GB stability is a consideration. However, this often requires a significant amount of alloying elements, posing resource challenges. Additionally, practical fabrication of extremely fine grains is still an issue. In our study, we firstly demonstrate a remarkable hardening-by-annealing phenomenon in magnesium (Mg) with relatively large grain sizes of 0.2-0.5 
m, even with ultra-low yttrium (Y) addition. We reveal that annealing induces GB segregation/relaxation, effectively limiting the GB kinetics and promoting dislocation-dominated plasticity. Furthermore, the accompanying dislocation annihilation hinders deformation due to dislocation scarcity. As a result, we discovered extraordinary hardening in bulk ultrafine grained Mg-Y ultra-dilute alloy. This work offers a promising avenue for developing energy- and resource-efficient sustainable Mg alloys with superior mechanical properties.
Lin, Z. M.*; Liu, B. X.*; Ming, K. S.*; 徐 平光; Yin, F. X.*; Zheng, S. J.*
Scripta Materialia, 263, p.116692_1 - 116692_7, 2025/07
被引用回数：3 パーセンタイル：60.79(Nanoscience & Nanotechnology)Complementary layer thickness effects on strength and plasticity in Q235 and SUS304 steels provide a novel strategy to realize high strength and high plasticity of heterogeneous Q235/SUS304 multilayered steel. In this work, the tensile deformation behaviors and fracture characteristics of vacuum hot-rolled Q235/SUS304 multilayered steel with various layer thicknesses ranging from 223 m to 5 m were deeply investigated. The tensile strength improved with the reduction of layer thickness, and the uniform elongation were first increasing and then decreasing with the decrease of layer thickness, and the peak value appeared at the layer thickness of 20 m. Interestingly, the fracture elongation forms a high plateau value within the 10
20 m range. Further analysis reveals that the severe strain localization in the brittle SUS304 thin layers is delayed by the ductile Q235 layers, which is mainly attributed to the different texture evolution and dislocation configuration characteristics during tensile deformation.
Mao, W.*; Gong, W.; 川崎 卓郎; Gao, S.*; 伊東 達矢; 山下 享介*; Harjo, S.; Zhao, L.*; Wang, Q.*
Scripta Materialia, 264, p.116726_1 - 116726_6, 2025/07
被引用回数：3 パーセンタイル：46.97(Nanoscience & Nanotechnology)An ultrafine-grained 304 austenitic stainless steel exhibited pronounced serrated Luders deformation at 20 K, with stress and temperature oscillations reaching 200 MPa and 20 K. 
neutron diffraction and digital image correlation revealed discontinuous Luders band propagation and burst martensite formation. During deformation, austenite phase stress remained lower than at upper yielding, indicating elastic behavior. Notably, martensite phase stress stayed lower than austenite until fracture, likely due to stress relaxation from burst martensitic transformation at 20 K. The low martensite stress delayed brittle fracture until austenite plastically yielded during uniform deformation.
Park, M.-H.*; 柴田 曉伸*; Harjo, S.; 辻 伸泰*
Acta Materialia, 292, p.121061_1 - 121061_13, 2025/06
被引用回数：52 パーセンタイル：99.57(Materials Science, Multidisciplinary)Dual-phase (DP) steel, composed of soft ferrite and hard martensite, offers excellent strength-ductility balance and low cost. This study found that refining the DP microstructure enhanced both yield strength and strain hardening, improving strength and ductility. Digital image correlation (DIC) revealed strain localization in ferrite, but refinement reduced strain differences between ferrite and martensite, suppressing crack initiation. More ferrite/martensite interfaces promoted plasticity in martensite via enhanced deformation constraint. neutron diffraction showed martensite bore higher phase stress, which increased with refinement. By combining -DIC and neutron data, individual stress-strain curves for ferrite and martensite were constructed for the first time, explaining the strength-ductility synergy through interphase constraint. These findings offer guidance for designing heterostructured materials to overcome the strength-ductility trade-off.
Kim, Y. S.*; Kang, T.*; Hong, S.-K.*; Brechtl, J.*; Lebyodkin, M.*; Cheng, Y.-H.*; Huang, E.-W.*; Liaw, P. K.*; Harjo, S.; Gong, W.; et al.
Acta Materialia, 292, p.120970_1 - 120970_16, 2025/06
被引用回数：15 パーセンタイル：96.30(Materials Science, Multidisciplinary)Metallic materials can exhibit low-temperature serrated deformation (LTSD) at cryogenic temperatures, potentially causing sudden failures. Understanding LTSD is thus crucial for ensuring material reliability in such environments. LTSD has been explained by two main mechanisms: (i) dislocation-based mechanical instability and (ii) thermomechanical instability, but each has limitations when considered alone. To address this, we propose a new LTSD mechanism, a thermally induced dislocation dynamics model, based on cryogenic experimental evidence. This model accounts for dislocation avalanches and localized heating, leading to hierarchical dislocation networks and transitions in deformation modes. A modified deformation-mechanism map for SS316L is also presented. Our findings highlight the rate-dependent nature of LTSD and negative strain-rate sensitivity, including the first observation of links between small stress fluctuations and large serrations.
Wang, Y.*; Gong, W.; Harjo, S.; 他7名*
Acta Materialia, 288, p.120840_1 - 120840_14, 2025/04
被引用回数：38 パーセンタイル：99.30(Materials Science, Multidisciplinary)Low yield strength and the presence of Luders bands constitute principal impediments to the extensive applications of conventional medium Mn steels with a duplex microstructure of ferrite and austenite. Flash heating and the concept of chemical heterogeneity have been combined to engineer a duplex austenite-martensite microstructure in medium Mn steels, which has proven effective in augmenting the yield strength and mitigating the occurrence of Luders bands. However, the underlying mechanisms remain ambiguous. In the present work, the effect of austenite stability on yielding behavior was systematically investigated in an austenite-martensite duplex medium Mn steel. Austenite stability was identified as the critical factor governing yield strength, where reduced stability promotes early stage deformation induced martensite transformation, thereby decreasing yield strength. Diminished austenite stability may as well induce enhanced work hardening, thereby result in the inclination and eventual elimination of yield plateau, concomitant with the disappearance of Luders bands. These observations expand our current understanding of the yielding behavior in medium Mn steels and offer insights for the design of other advanced high strength steels.
neutron diffraction study伊東 達矢; 小川 祐平*; Gong, W.; Mao, W.*; 川崎 卓郎; 岡田 和歩*; 柴田 曉伸*; Harjo, S.
Acta Materialia, 287, p.120767_1 - 120767_16, 2025/04
被引用回数：24 パーセンタイル：98.39(Materials Science, Multidisciplinary)Incorporating solute hydrogen into Fe-Cr-Ni-based austenitic stainless steels enhances both strength and ductility, providing a promising solution to hydrogen embrittlement by causing solid-solution strengthening and assisting deformation twinning. However, its impacts on the relevant lattice defects evolution (
, dislocations, stacking faults, and twins) during deformation remains unclear. This study compared the tensile deformation behavior in an Fe-24Cr-19Ni (mass%) austenitic steel with 7600 atom ppm hydrogen-charged (H-charged) and without hydrogen-charged (non-charged) using neutron diffraction. Hydrogen effects on the lattice expansion, solid-solution strengthening, stacking fault probability, stacking fault energy, dislocation density, and strain/stress for twin evolution were quantitatively evaluated to link them with the macroscale mechanical properties. The H-charged sample showed improvements in yield stress, flow stress, and uniform elongation, consistent with earlier findings. However, solute hydrogen exhibited minimal influences on the evolution of dislocation and stacking fault. This fact contradicts the previous reports on hydrogen-enhanced dislocation and stacking fault evolutions, the latter of which can be responsible for the enhancement of twinning. The strain for twin evolution was smaller in the H-charged sample compared to the non-charged one. Nevertheless, when evaluated as the onset stress for twin evolution, there was minimal change between the two samples. These findings suggest that the increase in flow stress due to the solid-solution strengthening by hydrogen is a root cause of accelerated deformation twinning at a smaller strain, leading to an enhanced work-hardening rate and improved uniform elongation.
吉田 周平*; Gong, W.; 他9名*
Acta Materialia, 283, p.120498_1 - 120498_15, 2025/01
被引用回数：20 パーセンタイル：90.29(Materials Science, Multidisciplinary)Face-centered cubic (FCC) high/medium entropy alloys (HEAs/MEAs), novel multi-principal element alloys, are known to exhibit exceptional mechanical properties at room temperature; however, the origin is still elusive. Here, we report the deformation microstructure evolutions in a tensile-deformed Co
Cr
Ni representative MEA and Co
Ni alloy, a conventional binary alloy for comparison. These FCC alloys have high/low friction stresses, and share similar other material properties. The CoCrNi MEA exhibited higher yield strength and work-hardening ability than in the CoNi alloy. Deformation microstructures in the CoCrNi alloy were marked by the presence of coarse dislocation cells (DCs) regardless of grain orientation and a few deformation twins (DTs) in grains with the tensile axis (TA) near 1 1 1. In contrast, the MEA developed three distinct deformation microstructures depending on grain orientations: fine DCs in grains with the TA near 1 0 0, planar dislocation structure (PDS) in grains with other orientations, and a high density of DTs along with PDS in grains oriented 1 1 1. These findings demonstrate that FCC HEAs/MEAs with high friction stresses naturally develop unique deformation microstructures which is beneficial for realizing superior mechanical properties compared to conventional materials.
山口 正剛; 海老原 健一; 板倉 充洋; 都留 智仁
Scripta Materialia, 255, p.116366_1 - 116366_5, 2025/01
被引用回数：9 パーセンタイル：59.47(Nanoscience & Nanotechnology)鉄鋼やアルミニウム合金の粒界破壊の原因候補の一つとして水素がもたらす粒界凝集エネルギー低下が考えられている。最近はそれに対する粒界偏析元素の影響が第一原理計算により調べられているが、粒界凝集エネルギーを定量的に評価した研究はない。本研究では、第一原理計算結果を利用した定量的評価手法について述べ、いくつかのテスト計算の例を示す。
岡田 和歩*; 柴田 曉伸*; 木村 勇次*; 山口 正剛; 海老原 健一; 辻 伸泰*
Acta Materialia, 280, p.120288_1 - 120288_14, 2024/11
被引用回数：22 パーセンタイル：89.23(Materials Science, Multidisciplinary)The present study aimed at strengthening prior austenite grain boundary (PAGB) cohesive energy using carbon segregation and investigated the effect of carbon segregation at PAGB on the microscopic crack propagation behavior of hydrogen-related intergranular fractures in high-strength martensitic steels. At the low hydrogen content (below 0.2 wt. ppm), the fracture initiation toughness (
) and tearing modulus (
), corresponding to crack growth resistance, were significantly improved by carbon segregation. In contrast, and did not change by carbon segregation at the high hydrogen content (above 0.5 wt. ppm). Considering the non-linear relationship between the toughness properties and the PAGB cohesive energy, the experimentally evaluated toughness properties ( and ) and the GB cohesive energy previously calculated by first-principles calculations were semi-quantitatively consistent even at the high hydrogen content. The microstructure observation confirmed that the plastic deformation associated with crack propagation, such as the local ductile fracture of uncracked ligaments and the formation of dislocation cell structures/nano-voids, played an important role in the non-linear relationship between the toughness properties and PAGB cohesive energy.
