Cao, Y.*; Zhou, H.*; Khmelevskyi, S.*; Lin, K.*; Avdeev, M.*; Wang, C.-W.*; Wang, B.*; Hu, F.*; Kato, Kenichi*; Hattori, Takanori; et al.
Chemistry of Materials, 35(8), p.3249 - 3255, 2023/04
Hydrostatic and chemical pressure are efficient stimuli to alter the crystal structure and are commonly used for tuning electronic and magnetic properties in materials science. However, chemical pressure is difficult to quantify and a clear correspondence between these two types of pressure is still lacking. Here, we study intermetallic candidates for a permanent magnet with a negative thermal expansion (NTE). Based on in situ synchrotron X-ray diffraction, negative chemical pressure is revealed in HoFe on Al doping and quantitatively evaluated by using temperature and pressure dependence of unit cell volume. A combination of magnetization and neutron diffraction measurements also allowed one to compare the effect of chemical pressure on magnetic ordering with that of hydrostatic pressure. Intriguingly, pressure can be used to control suppression and enhancement of NTE. Electronic structure calculations indicate that pressure affected the top of the majority band with respect to the Fermi level, which has implications for the magnetic stability, which in turn plays a critical role in modulating magnetism and NTE. This work presents a good example of understanding the effect of pressure and utilizing it to control properties of functional materials.
Pohl, T.*; Sun, Y. L.*; Obertelli, A.*; Lee, J.*; Gmez-Ramos, M.*; Ogata, Kazuyuki*; Yoshida, Kazuki; Cai, B. S.*; Yuan, C. X.*; Brown, B. A.*; et al.
Physical Review Letters, 130(17), p.172501_1 - 172501_8, 2023/04
We report on the first proton-induced single proton- and neutron-removal reactions from the neutron deficient O nucleus with large Fermi-surface asymmetry at 100 MeV/nucleon. Our results provide the first quantitative contributions of multiple reaction mechanisms including the quasifree knockout, inelastic scattering, and nucleon transfer processes. It is shown that the inelastic scattering and nucleon transfer, usually neglected at such energy regime, contribute about 50% and 30% to the loosely bound proton and deeply bound neutron removal, respectively.
Lu, K.; Katsuyama, Jinya; Takamizawa, Hisashi; Li, Y.
JAEA-Research 2022-012, 39 Pages, 2023/02
For reactor pressure vessels (RPVs) in the light water reactors, the fracture toughness decreases due to the neutron irradiation embrittlement with operating years. In Japan, to prevent RPVs from a nil-ductile fracture, deterministic fracture mechanics methods in accordance with the codes provided by the Japan Electric Association are performed for assessing the structural integrity of RPVs under the pressurized thermal shock (PTS) events by taking the neutron irradiation embrittlement into account. On the other hand, in recent years, probabilistic methodologies for PTS evaluation are introduced into regulations in the United States and some European countries. For example, in the United States, a PTS screening criterion related to the reference temperature based on the probabilistic method is stipulated. If the screening criterion is not satisfied, it is allowable to perform the evaluation based on the probabilistic method by calculating numerical index such as through-wall crack frequency (TWCF). In addition, the reduction of non-destructive examination extent or extension of examination intervals for RPV welds have been discussed based on the probabilistic method. Here, the probabilistic method is a structural integrity assessment method based on probabilistic fracture mechanics (PFM) which is rational in calculating the failure probability of components by considering uncertainties of various factors related to the aged degradation due to the long-term operation. Based on these backgrounds, we developed a PFM analysis code PASCAL and released a guideline on structural integrity assessment based on PFM by reflecting the latest knowledge and expertise in 2017. Here, the main analysis target was the RPV of pressurized water rector considering neutron irradiation embrittlement and PTS events in the structural integrity assessment of RPVs. The objective of the guideline is that persons who have knowledge on the fracture mechanics can carry out the PFM analyses and
Takamizawa, Hisashi; Lu, K.; Katsuyama, Jinya; Masaki, Koichi*; Miyamoto, Yuhei*; Li, Y.
JAEA-Data/Code 2022-006, 221 Pages, 2023/02
As a part of the structural integrity assessment research for aging light water reactor (LWR) components, a probabilistic fracture mechanics (PFM) analysis code PASCAL (PFM Analysis of Structural Components in Aging LWR) has been developed in Japan Atomic Energy Agency. The PASCAL code can evaluate failure probabilities and failure frequencies of core region in reactor pressure vessel (RPV) under transients by considering the uncertainties of influential parameters. The continuous development of the code aims to improve the reliability by introducing the analysis methodologies and functions base on the state-of-the-art knowledge in fracture mechanics and domestic data. In the first version of PASCAL, which was released in FY2000, the basic framework was developed for analyzing failure probabilities considering pressurized thermal shock events for RPVs in pressurized water reactors (PWRs). In PASCAL Ver. 2 released in FY 2006, analysis functions including the evaluation methods for embedded cracks and crack detection probability models for inspection were introduced. In PASCAL Ver. 3 released in FY 2010, functions considering weld-overlay cladding on the inner surface of RPV were introduced. In PASCAL Ver. 4 released in FY 2017, we improved several functions such as the stress intensity factor solutions, probabilistic fracture toughness evaluation models, and confidence level evaluation function by considering epistemic and aleatory uncertainties related to influential parameters. In addition, the probabilistic calculation method was also improved to speed up the failure probability calculations. To strengthen the practical applications of PFM methodology in Japan, PASCAL code has been improved since FY 2018 to enable PFM analyses of RPVs subjected to a broad range of transients corresponding to both PWRs and boiling water reactors, including pressurized thermal shock, low-temperature over pressure, and normal operational transients. In particular, the stress intensi
Wu, P.*; Murai, Naoki; Li, T.*; Kajimoto, Ryoichi; Nakamura, Mitsutaka; Kofu, Maiko; Nakajima, Kenji; Xia, K.*; Peng, K.*; Zhang, Y.*; et al.
New Journal of Physics (Internet), 25(1), p.013032_1 - 013032_11, 2023/01
Elekes, Z.*; Juhsz, M. M.*; Sohler, D.*; Sieja, K.*; Yoshida, Kazuki; Ogata, Kazuyuki*; Doornenbal, P.*; Obertelli, A.*; Achouri, N. L.*; Baba, Hidetada*; et al.
Physical Review C, 106(6), p.064321_1 - 064321_10, 2022/12
The low-lying level structure of V and V was investigated for the first time. The neutron knockout reaction and inelastic proton scattering were applied for V while the neutron knock-out reaction provided the data for V. Four and five new transitions were determined for V and V, respectively. Based on the comparison to our shell-model calculations using the Lenzi-Nowacki-Poves-Sieja (LNPS) interaction, three of the observed rays for each isotope could be placed in the level scheme and assigned to the decay of the first 11/2 and 9/2 levels. The (,) excitation cross sections for V were analyzed by the coupled-channels formalism assuming quadrupole plus hexadecapole deformations. Due to the role of the hexadecapole deformation, V could not be unambiguously placed on the island of inversion.
Enciu, M.*; Liu, H. N.*; Obertelli, A.*; Doornenbal, P.*; Nowacki, F.*; Ogata, Kazuyuki*; Poves, A.*; Yoshida, Kazuki; Achouri, N. L.*; Baba, Hidetada*; et al.
Physical Review Letters, 129(26), p.262501_1 - 262501_7, 2022/12
The one-neutron knockout from Ca was performed at 230 MeV/nucleon combined with prompt spectroscopy. The momentum distributions corresponding to the removal of and neutrons were measured. The cross sections are consistent with a shell closure at the neutron number , found as strong as at and in Ca isotopes from the same observables. The analysis of the momentum distributions leads to a difference of the root-mean-square radii of the neutron and orbitals of 0.61(23) fm, in agreement with the modified-shell-model prediction of 0.7 fm suggesting that the large root-mean-square radius of the orbital in neutron-rich Ca isotopes is responsible for the unexpected linear increase of the charge radius with the neutron number.
Mano, Akihiro; Imai, Ryuta*; Miyamoto, Yuhei*; Lu, K.; Katsuyama, Jinya; Li, Y.
International Journal of Pressure Vessels and Piping, 199, p.104700_1 - 104700_13, 2022/10
Elastic-plastic analyses based on finite element methods are widely applied to simulate the nonlinear behaviors of materials. When the analysis is conducted by an implicit method, the stress values are generally updated with a time increment by using the so-called return mapping algorithm. This algorithm requires solving simultaneous nonlinear equations related to a constitutive model. In the present paper, we proposed a general method to reduce the number of equations in the return mapping algorithm based on the implicit function theorem. In addition, the proposed method was applied to the Gurson-Tvergaard-Needleman (GTN) model that considers the influence of damage due to nucleation and growth of microscopic void in materials in the simulation of the nonlinear behaviors. By using the GTN model with the proposed method, an elastic-plastic analysis was performed by the implicit method for a 4-point bending test of pipe with a through-wall crack. The numerical solution of the variation of the load-load line displacement from the analysis agreed with experimental result. Thus, we concluded that the proposed method is useful for simulating nonlinear behaviors, including void nucleation and growth in materials.
Lu, K.; Takamizawa, Hisashi; Katsuyama, Jinya; Li, Y.
International Journal of Pressure Vessels and Piping, 199, p.104706_1 - 104706_13, 2022/10
Smallcombe, J.; Garnsworthy, A. B.*; Korten, W.*; Singh, P.*; Ali, F. A.*; Andreoiu, C.*; Ansari, S.*; Ball, G. C.*; Barton, C. J.*; Bhattacharjee, S. S.*; et al.
Physical Review C, 106(1), p.014312_1 - 014312_9, 2022/07
Koiwai, Takuma*; Wimmer, K.*; Doornenbal, P.*; Obertelli, A.*; Barbieri, C.*; Duguet, T.*; Holt, J. D.*; Miyagi, Takayuki*; Navrtil, P.*; Ogata, Kazuyuki*; et al.
Physics Letters B, 827, p.136953_1 - 136953_7, 2022/04
no abstracts in English
Gerst, R.-B.*; Blazhev, A.*; Moschner, K.*; Doornenbal, P.*; Obertelli, A.*; Orlandi, R.; 62 of others*
Physical Review C, 105(2), p.024302_1 - 024302_11, 2022/02
Zhang, T.; Lu, K.; Mano, Akihiro; Yamaguchi, Yoshihito; Katsuyama, Jinya; Li, Y.
Fatigue & Fracture of Engineering Materials & Structures, 44(12), p.3399 - 3415, 2021/12
The Gurson-Tvergaard-Needleman (GTN) model is considered a promising approach in failure prediction as it takes the micromechanical behavior of ductile metals into consideration and its function exhibits a relatively clear physical meaning. Although the GTN model has been widely investigated in the past decades, its engineering applications have scarcely progressed due to the difficulty in determining the eight strongly coupled parameters. Based on the physical background of GTN model, a set of methods was established to determine the parameters in the GTN model. The knowledge of continuum damage mechanics was used to experimentally determine the development of void volume fraction through the variation of effective Young's modulus in a uniaxial tensile test, and three parameters regarding void nucleation were analytically derived using a newly established method. Other parameters in the GTN model were also uniquely determined through a joint use of the chemical composition analysis (for the initial void volume fraction), the cell model analyses (for the two constitutive parameters), and the inverse finite element method (for the two failure parameters). The reliability of this novel parameter determination method was verified through the failure prediction of both cracked and uncracked specimens of carbon steel STPT410.
Wang, X.*; Tang, X.*; Zhang, P.*; Wang, Y.*; Gao, D.*; Liu, J.*; Hui, K.*; Wang, Y.*; Dong, X.*; Hattori, Takanori; et al.
Journal of Physical Chemistry Letters (Internet), 12(50), p.12055 - 12061, 2021/12
Substituted polyacetylene is expected to improve the chemical stability, physical properties, and additional functions of the polyacetylene backbones, but its diversity is very limited. Here, by applying external pressure on solid acetylenedicarboxylic acid, we report the first crystalline poly-dicarboxylacetylene with every carbon on the trans-polyacetylene backbone bonded to a carboxyl group, which is very hard to synthesize by traditional methods. This unique structure combines the extremely high content of carbonyl groups and high conductivity of a polyacetylene backbone, which exhibits a high specific capacity and excellent cycling/rate performance as a Li-ion battery (LIB) anode. We present a completely functionalized crystalline polyacetylene and provide a high-pressure solution for the synthesis of polymeric LIB materials and other polymeric materials with a high content of active groups.
Doherty, D. T.*; Andreyev, A. N.; Seweryniak, D.*; Woods, P. J.*; Carpenter, M. P.*; Auranen, K.*; Ayangeakaa, A. D.*; Back, B. B.*; Bottoni, S.*; Canete, L.*; et al.
Physical Review Letters, 127(20), p.202501_1 - 202501_6, 2021/11
Yan, S. Q.*; Li, X. Y.*; Nishio, Katsuhisa; Lugaro, M.*; Li, Z. H.*; Makii, Hiroyuki; Pignatari, M.*; Wang, Y. B.*; Orlandi, R.; Hirose, Kentaro; et al.
Astrophysical Journal, 919(2), p.84_1 - 84_7, 2021/10
Katsube, Daiki*; Ono, Shinya*; Takayanagi, Shuhei*; Ojima, Shoki*; Maeda, Motoyasu*; Origuchi, Naoki*; Ogawa, Arata*; Ikeda, Natsuki*; Aoyagi, Yoshihide*; Kabutoya, Yuito*; et al.
Langmuir, 37(42), p.12313 - 12317, 2021/10
We investigated the oxidation of oxygen vacancies at the surface of anatase TiO(001) using supersonic seeded molecular beam (SSMB) of oxygen. The oxygen vacancies at the top-surface and sub-surface could be eliminated by the supply of oxygen using an SSMB. These results indicate that the interstitial vacancies can be mostly assigned to oxygen vacancies, which can be effectively eliminated by using an oxygen SSMB. Oxygen vacancies are present on the surface of anatase TiO(001) when it is untreated before transfer to a vacuum chamber. These vacancies, which are stable in the as-grown condition, could also be effectively eliminated using the oxygen SSMB.
Linh, B. D.*; Corsi, A.*; Gillibert, A.*; Obertelli, A.*; Doornenbal, P.*; Barbieri, C.*; Chen, S.*; Chung, L. X.*; Duguet, T.*; Gmez-Ramos, M.*; et al.
Physical Review C, 104(4), p.044331_1 - 044331_16, 2021/10
no abstracts in English
Li, L. K.*; Tanida, Kiyoshi; Belle Collaboration*; 187 of others*
Journal of High Energy Physics (Internet), 2021(9), p.75_1 - 75_21, 2021/09
Gao, D.*; Tang, X.*; Wang, X.*; Yang, X.*; Zhang, P.*; Che, G.*; Han, J.*; Hattori, Takanori; Wang, Y.*; Dong, X.*; et al.
Physical Chemistry Chemical Physics, 23(35), p.19503 - 19510, 2021/09
Pressure-induced phase transition and polymerization of nitrogen-rich molecules are widely focused due to its extreme importance for the development of green high energy density materials. Here, we present a study of the phase transition and chemical reaction of 1H-tetrazole up to 100 GPa by using Raman, IR, X-ray diffraction, neutron diffraction techniques and theoretical calculation. A phase transition above 2.6 GPa was identified and the high-pressure structure was determined with one molecule in a unit cell. The 1H-tetrazole polymerizes reversibly below 100 GPa, probably through a carbon-nitrogen bonding instead of nitrogen-nitrogen bonding. Our studies updated the structure model of the high pressure phase of 1H-tetrazole, and presented the possible intermolecular bonding route for the first time, which gives new insights to understand the phase transition and chemical reaction of nitrogen-rich compounds, and benefit for designing new high energy density materials.