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論文

Complementary layer thickness effects of Q235 and SUS304 layers of multilayered steels for improving of tensile strength and plasticity simultaneously

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:0 パーセンタイル:0.00(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 $$mu$$m to 5 $$mu$$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 $$mu$$m. Interestingly, the fracture elongation forms a high plateau value within the 10$$sim$$20 $$mu$$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.

論文

Ordered graphane nanoribbons synthesized via high-pressure diels-alder polymerization of 2,2'-bipyrazine

Li, F.*; Tang, X.*; Fei, Y.*; Zhang, J.*; Liu, J.*; Lang, P.*; Che, G.*; Zhao, Z.*; Zheng, Y.*; Fang, Y.*; et al.

Journal of the American Chemical Society, 147(17), p.14054 - 14059, 2025/04

 被引用回数:0 パーセンタイル:0.00(Chemistry, Multidisciplinary)

2,2'-ビピラジン(BPZ)の圧力誘起重合により結晶性グラファンナノリボン(GANR)を合成した。中性子回折データのリートベルト精密化,核磁気共鳴スペクトル,赤外スペクトル,理論計算を行った結果、BPZは$$pi$$ $$cdots$$ $$pi$$積層した芳香環の間でディールス・アルダー重合し、並外れた長距離秩序を持つ伸びたボート型GANR構造を形成することがわかった。未反応の-C=N-基がボートの両端を橋渡ししており、さらなる機能化の余地がある。このGANRのバンドギャップは2.25eVであり、光電応答は良好である(I$$_{on}$$/I$$_{off}$$ =18.8)。われわれの研究は、高圧トポケミカル重合法が、特定の構造と望んだ特性を持つグラファンの精密な合成に有望な方法であることを強調している。

論文

Neutron reflectometry study on the interfacial layer of epoxy resin to improve adhesion strength

Liu, Y.*; 宮田 登*; 宮崎 司*; 春藤 淳臣*; 川口 大輔*; 田中 敬二*; 青木 裕之

ACS Applied Materials & Interfaces, 8 Pages, 2025/00

The performance of structural adhesives is strongly influenced by the interfacial structure between the adhesive and adherend. In this study, we developed a nanometric stable interfacial layer derived from an epoxy resin system containing excess hardener. This layer, formed on solid substrates, exhibited excellent structural stability, even after extensive solvent washing. Neutron reflectometry (NR) was employed to investigate its structure under both dry and humid conditions, revealing a robust and well-defined interface that suppressed moisture accumulation at the adherend interface. FT-IR spectroscopy confirmed an excess of unreacted amino groups in the adsorbed layer, enabling further curing reactions with freshly applied epoxy resin. Re-coating experiments demonstrated that the adsorbed layer remained intact after thermal curing, suggesting strong interfacial compatibility. Notably, the presence of the adsorbed layer led to a significant enhancement in adhesive performance. Lap shear tests showed that the adhesion strength of the epoxy resin nearly doubled when the adsorbed layer was introduced at the interface. This approach does not rely on external coupling agents or primers, but instead utilizes a homologous material system to tailor interfacial properties through molecular-level design. The strategy presented here offers a practical and scalable method for improving adhesion in epoxy systems. By directly engineering the adhesive interface using components intrinsic to the epoxy formulation, this method enables reliable and enhanced bonding performance without altering the bulk material.

論文

Soft, wearable, microfluidic system for fluorometric analysis of loss of amino acids through eccrine sweat

Cho, S. H.*; Cho, S. W.*; Lv, Z.*; 関根 由莉奈; Liu, S.*; Zhou, M.*; Nuxoll, R. F.*; Kanatzidis, E. E.*; Ghaffari, R.*; Kim, D.*; et al.

Lab on a Chip, 9 Pages, 2025/00

 被引用回数:0 パーセンタイル:0.00(Biochemical Research Methods)

アミノ酸は体内のタンパク質合成と代謝プロセスに不可欠な物質である。本研究では、運動中の汗からのアミノ酸損失について定量的に調べることを目的とした。汗中のアミノ酸含有量をリアルタイムで分析するため、測定のための技術基盤としてウェアラブルなマイクロ流体システムを構築した。定量分析を実現するため、ウェアラブルデバイスに蛍光アッセイを組み込み、さらにスマートフォンベースの画像化技術を統合させたシステムを開発した。

論文

Strong low-energy rattling modes enabled liquid-like ultralow thermal conductivity in a well-ordered solid

Liu, P.-F.*; Li, X.*; Li, J.*; Zhu, J.*; Tong, Z.*; 古府 麻衣子*; 楡井 真実; Xu, J.*; Yin, W.*; Wang, F.*; et al.

National Science Review, 11(12), p.nwae216_1 - nwae216_10, 2024/12

 被引用回数:12 パーセンタイル:91.22(Multidisciplinary Sciences)

Crystalline solids exhibiting inherently low lattice thermal conductivity ($$kappa_{rm L}$$) are of great importance in applications such as thermoelectrics and thermal barrier coatings. However, $$kappa_{rm L}$$ cannot be arbitrarily low and is limited by the minimum thermal conductivity related to phonon dispersions. In this work, we report the liquid-like thermal transport in a well-ordered crystalline CsAg$$_5$$Te$$_3$$, which exhibits an extremely low $$kappa_{rm L}$$ value of $$sim$$ 0.18 Wm$$^{-1}$$K$$^{-1}$$. On the basis of first-principles calculations and inelastic neutron scattering measurements, we find that there are lots of low-lying optical phonon modes at $$sim$$ 3.1 meV hosting the avoided-crossing behavior with acoustic phonons. These strongly localized modes are accompanied by weakly bound rattling Ag atoms with thermally induced large amplitudes of vibrations. Using the two-channel model, we demonstrate that coupling of the particle-like phonon modes and the heat-carrying wave-like phonons is essential for understanding the low $$kappa_{rm L}$$, which is heavily deviated from the $$1/T$$ temperature dependence of the standard Peierls theory. In addition, our analysis indicates that the soft structural framework with liquid-like motions of the fluctuating Ag atoms is the underlying cause that leads to the suppression of the heat conduction in CsAg$$_5$$Te$$_3$$. These factors synergistically account for the ultralow $$kappa_{rm L}$$ value. Our results demonstrate that the liquid-like heat transfer could indeed exist in a well-ordered crystal.

論文

Measurements of displacement cross sections of metals for 120-GeV proton beam irradiation

岩元 洋介; 松田 洋樹*; 明午 伸一郎; 米原 克也*; Pellemoine, F.*; Liu, Z.*; Lynch, K.*; 吉田 誠*; 藪内 敦*; 義家 敏正*; et al.

Nuclear Instruments and Methods in Physics Research B, 557, p.165543_1 - 165543_8, 2024/12

 被引用回数:0 パーセンタイル:0.00(Instruments & Instrumentation)

陽子加速器施設における材料の照射損傷の指標として、原子1個当たりの変位数(dpa)が広く用いられている。金属材料のdpaを検証するために、3GeV以下の陽子に対する実験が行われてきた。しかし、3GeV以上の高エネルギー陽子に対する弾き出し断面積の測定は行われておらず、計算による検証も行われていない。そこで、高エネルギー領域における金属の弾き出し断面積を検証するため、温度8Kにおけるアルミニウム、銅、タングステンのワイヤーの電気抵抗率変化を、エネルギー120GeVの陽子を用いて測定した。その結果、粒子・重イオン輸送計算コードPHITSの従来の照射損傷モデルは実験データを過大評価することがわかった。一方、熱再結合補正モデルを用いた新たな計算結果は、測定された弾き出し断面積と一致した。この結果は、1GeV以上の陽子エネルギー領域では、弾き出し断面積はほぼ一定であり、1GeV陽子照射下での材料の損傷エネルギーは120GeV陽子照射下とほぼ同じであることに起因すると推定される。

論文

Likely existence of bound states and the Efimov effect in the triple-$$J/Psi$$ system

Pan, Y.-W.*; Liu, Z.-W.*; Geng, L.-S.*; 保坂 淳; Liu, X.*

Physical Review D, 110(9), p.094004_1 - 094004_8, 2024/11

 被引用回数:0 パーセンタイル:0.00(Astronomy & Astrophysics)

3つの$$J/Psi$$粒子からなる系が浅い束縛状態を作る可能性を指摘した。これはエフィモフ効果が関わっていると解釈される。

論文

Study on heat transfer behavior of a cylindrical particle bed with volumetric heating

Wen, J.*; 鎌田 悠斗*; 横山 貢成*; 松元 達也*; Liu, W.*; 守田 幸路*; 今泉 悠也; 田上 浩孝; 松場 賢一; 神山 健司

Proceedings of 13th Korea-Japan Symposium on Nuclear Thermal Hydraulics and Safety (NTHAS13) (Internet), 8 Pages, 2024/11

The influence of water pool height, particles diameter and wall cooling on particle bed-water pool heat transfer was evaluated by assessing the time variation of average temperatures of the particle bed and water pool, and their difference. The concept of macroscopic heat transfer coefficient of the particle bed-water pool system was introduced to elucidate the intensity of natural convection. The results show that the time variation of temperature difference initially increases, peaks, and then decreases. Based on this phenomenon, the process of heat transfer of the particles bed-water pool system was explained. According to the result, the water pool height and particle diameter will affect the heat transfer, but the current cooling conditions have little influence on the heat transfer of the particle bed.

論文

Study on heat transfer behavior of a rectangular particle bed with volumetric heating

Wen, J.*; 鎌田 悠斗*; 横山 貢成*; 松元 達也*; Liu, W.*; 守田 幸路*; 今泉 悠也; 田上 浩孝; 松場 賢一; 神山 健司

Proceedings of 31st International Conference on Nuclear Engineering (ICONE31) (Internet), 8 Pages, 2024/11

To investigate the coolability of fuel debris bed immersed in molten steel, a rectangular experimental system was built in which the particle bed was volumetrically heated via direct current heating. The experimental apparatus consists of a particle bed immersed in water and a water pool above it, which simulate disrupted solid fuel and molten steel, respectively. Computer code simulations with reactor safety analysis code SIMMER-IV were performed to help understanding the heat transfer characteristics and to validate the applicability of the newly embedded momentum exchange function (MXF) models. Under the current experimental conditions, some key parameters like the particle bed average temperature, water pool average temperature, and temperature difference between the bed and the pool were evaluated to compare with the simulation results. The comparison results showed the most applicable MXF model under the current experimental conditions, and the analysis with it well reproduced the phenomena which was observed in the experiments.

論文

Enhancing mechanical properties of medium Mn steel by warm rolling based on laminated elemental segregation

Chen, H. F.*; Liu, B. X.*; 徐 平光; Fang, W.*; Tong, H. C.*; Yin, F. X.*

Journal of Materials Research and Technology, 32, p.3060 - 3069, 2024/09

 被引用回数:0 パーセンタイル:0.00(Materials Science, Multidisciplinary)

The hot-rolled microstructure of medium Mn steel has coarse grains and severe elemental segregation, resulting in low strength and plasticity. Constructing a multiphase structure, refining the microstructure, and regulating elemental segregation enhance the mechanical properties. In this study, liquid nitrogen treatment created a layered distribution of austenite and martensite. Warm rolling was then used to reduce layer thickness and refine grain structure. After liquid nitrogen and warm rolling treatments, the strength and plasticity of medium Mn steel increased to 1270 MPa and 23.3%, respectively, far exceeding the hot-rolled state (724 MPa, 12.8%). Warm rolling also triggers austenite reverted transformation (ART) and introduces high-density dislocations, further improving austenite stability. This strengthening effect is higher than that from intercritical annealing alone. Improved austenite stability delays the transformation induced plasticity (TRIP) effect, preventing brittle fracture and enhancing deformation coordination between layers, significantly increasing the plastic deformation capacity of medium Mn steel.

論文

Brightening triplet excitons enable high-performance white-light emission in organic small molecules via integrating n-$$pi^*/pi$$-$$pi^*$$ transitions

Yang, Q.*; Yang, X.*; Wang, Y.*; Fei, Y.*; Li, F.*; Zheng, H.*; Li, K.*; Han, Y.*; 服部 高典; Zhu, P.*; et al.

Nature Communications (Internet), 15, p.7778_1 - 7778_9, 2024/09

 被引用回数:9 パーセンタイル:88.46(Multidisciplinary Sciences)

明るい一重項励起子と三重項励起子を同時に発現する発光材料は、オプトエレクトロニクス、サイネージ、情報暗号化において大きな可能性を秘めている。しかしながら、高性能の白色発光を実現するためには、蛍光と燐光の寄与が不均衡であることが大きな障害となっている。ここでは、水素結合の協同効果による圧力処理エンジニアリングによって、n-$$pi^*/pi$$-$$pi^*$$遷移の混合を実現し、イソフタル酸(IPA)中で三重項状態の発光を7%から40%に高めることで、この課題に対処した。加圧処理したIPAでは、蛍光と燐光のハイブリッドに基づく優れた白色発光が得られ、フォトルミネッセンス量子収率は当初の19%(青色発光)から75%に増加した。その場での高圧IRスペクトル、X線回折、中性子回折から、圧力の上昇に伴い水素結合が連続的に強化されることが明らかになった。さらに、この強化された水素結合は、圧力処理後も常圧条件下まで保持され、バランスの取れた一重項/三重項励起子集団のための効率的な系間交差を目的としたIPAに与え、効率的な白色発光をもたらした。この研究は、有機低分子の三重項状態を明るくするルートを提案するだけでなく、一重項励起子と三重項励起子の比率を調節して、高性能の白色発光を構築するものである。

論文

Antiferromagnetism and phase stability of CrMnFeCoNi high-entropy alloy

Zhu, L.*; He, H.*; Naeem, M.*; Sun, X.*; Qi, J.*; Liu, P.*; Harjo, S.; 中島 健次; Li, B.*; Wang, X.-L.*

Physical Review Letters, 133(12), p.126701_1 - 126701_6, 2024/09

 被引用回数:1 パーセンタイル:48.32(Physics, Multidisciplinary)

It has long been suspected that magnetism could play a vital role in the phase stability of multi- component high-entropy alloys. However, the nature of the magnetic order, if any, has remained elusive. Here, by using elastic and inelastic neutron scattering, we demonstrate evidence of antiferromagnetic order below $$sim$$80 K and strong spin fluctuations persisting to room temperature in a single-phase face-centered cubic (fcc) CrMnFeCoNi high-entropy alloy. Despite the chemical complexity, the magnetic structure in CrMnFeCoNi can be described as $$gamma$$-Mn-like, with the magnetic moments confined in alternating (001) planes and pointing toward the $$langle$$111$$rangle$$ direction. Combined with first-principles calculation results, it is shown that the antiferromagnetic order and spin fluctuations help stabilized the fcc phase in CrMnFeCoNi high-entropy alloy.

論文

Low-energy spin excitations in detwinned FeSe

Liu, R.*; 中村 充孝; 蒲沢 和也*; Lu, X.*

Chinese Physics Letters, 41(6), p.067401_1 - 067401_7, 2024/08

 被引用回数:0 パーセンタイル:0.00(Physics, Multidisciplinary)

Antiferromagnetic spin fluctuation is regarded as the leading driving force for electron pairing in high-$$T_{rm c}$$ superconductors. Here, we use inelastic neutron scattering (INS) to investigate the symmetry and in-plane wave-vector dependence of low-energy spin excitations in uniaxial-strain detwinned FeSe. The low-energy spin excitations ($$E$$ $$<$$ 10 meV) appear mainly at $$Q$$ = ($$pm$$ 1, 0) in the superconducting state ($$T$$ $$_sim^{<}$$ 9 K) and the nematic state ($$T$$ $$_sim^{<}$$ 90 K), confirming the constant C$$_{2}$$ rotational symmetry and ruling out the C$$_{4}$$ mode at $$E$$ $$approx$$ 3 meV reported in a prior INS study. Moreover, our results reveal an isotropic spin resonance in the superconducting state, which is consistent with the $$s$$$$^{pm}$$ wave pairing symmetry. At slightly higher energy, low-energy spin excitations become highly anisotropic.

論文

Influence of interstitial carbon on bulk texture evolution of carbide-free high-entropy alloys during cold rolling using neutron diffraction

Fang, W.*; Liu, C.*; Zhang, J.*; 徐 平光; Peng, T.*; Liu, B.*; 諸岡 聡; Yin, F.*

Scripta Materialia, 249, p.116046_1 - 116046_6, 2024/08

 被引用回数:2 パーセンタイル:63.37(Nanoscience & Nanotechnology)

The influence of interstitial carbon on the texture evolution of high-entropy alloys during cold rolling was investigated. To prevent carbide formation, elements with weak carbon affinity were carefully selected in the (FeMnCoNi)$$_{96.5}$$C$$_{3.5}$$ alloy. Neutron diffraction, electron channeling contrast imaging, and electron backscatter diffraction were used to analyze the texture and microstructure evolution in alloys with and without carbon addition. Though their texture components are similar at the early stage of deformation, the Brass and Goss textures in the carbon-containing alloy at 50% cold rolling reduction are obviously higher than those in the carbon-free alloy, while Copper and S textures are lower. A large number of deformation twins induced in the carbon containing alloy is attributed as the significant reason for the texture differences. This work helps to understand the impact of interstitial carbon on the texture evolution of high-entropy alloys, providing valuable insights for microstructure and performance optimization.

論文

Stability enhancement by hydrophobic anchoring and a cross-linked structure of a phospholipid copolymer film for medical devices

内田 和杜*; 増田 造*; 原 伸太郎*; 松尾 陽一*; Liu, Y.*; 青木 裕之; 浅野 吉彦*; 宮田 一輝*; 福間 剛士*; 小野 俊哉*; et al.

ACS Applied Materials & Interfaces, 16(30), p.39104 - 39116, 2024/07

 被引用回数:1 パーセンタイル:35.94(Nanoscience & Nanotechnology)

Zwitterionic MPC polymer coatings effectively deter blood coagulation and protein buildup on medical devices. Researchers synthesized MPC copolymers containing a cross-linking unit (MPTMSi) plus one of four hydrophobic anchoring groups (MPTSSi, BMA, EHMA, LMA) and applied them to PDMS, PP, and PMP. These treatments yielded uniformly hydrophilic, electrically neutral surfaces. Protein adsorption tests showed that PMBSi (BMA) best resisted fluorescently labeled BSA, while PMLSi (LMA) was comparatively weaker, although all four coatings minimized platelet adhesion. Further analyses linked these differences in protein adsorption to varying swelling behaviors in water. Indeed, PMLSi absorbed more water, allowing some protein infiltration yet still repelling platelets. When tested under circulating flow to mimic shear stress, PMMMSi (MPTSSi) and PMLSi coatings on PP and PMP demonstrated excellent durability and platelet repellency. Overall, this study highlights how hydrophobic moieties can boost both hemocompatibility and stability of MPC-based coatings, promising improved performance in medical devices requiring low protein fouling, reduced platelet adhesion, and long-term reliability.

論文

In-plane movement of isolated poly(methacrylate) chains on a hydrophilic solid surface

Kawano, Masayuki*; 盛満 裕真*; Liu, Y.*; 宮田 登*; 宮崎 司*; 青木 裕之; 川口 大輔*; 山本 悟*; 田中 敬二*

Macromolecules, 57(14), p.6625 - 6633, 2024/07

 被引用回数:0 パーセンタイル:0.00(Polymer Science)

A better understanding of the dynamic behavior of polymer chains on solid surfaces is indispensable for the design and construction of high-performance polymer composites. We herein visualized the in-plane movement of isolated poly(methyl methacrylate) (PMMA) and poly(tert-butyl methacrylate) (PtBMA) single chains on hydrophilic silicon wafers under ambient conditions by atomic force microscopy. Isolated PMMA chains adsorbed to the substrate, whereas PtBMA chains diffused, the degree of which was dependent on the humidity. Neutron reflectivity revealed the formation of a layer of condensed water on the substrate. All-atomistic molecular dynamics simulations implied that the diffusivity difference of the two polymers was based on the submerged depth in which a part of a chain existed. That is, the interaction of a polymer with the surface of the hydrophilic substrate primarily governs its lateral movement, or adsorption behavior, facilitated by the presence of water.

論文

Dual nanoprecipitation and nanoscale chemical heterogeneity in a secondary hardening steel for ultrahigh strength and large uniform elongation

Wang, S.*; Wang, J.*; Zhang, S.*; Wei, D.*; Chen, Y.*; Rong, X.*; Gong, W.; Harjo, S.; Liu, X.*; Jiao, Z.*; et al.

Journal of Materials Science & Technology, 185, p.245 - 258, 2024/06

 被引用回数:15 パーセンタイル:97.90(Materials Science, Multidisciplinary)

Nanoprecipitates and nanoscale retained austenite (RA) with suitable stability play crucial roles in determining the yield strength (YS) and ductility of ultrahigh strength steels (UHSSs). However, owing to the kinetics incompatibility between nanoprecipitation and austenite reversion, it is highly challenging to simultaneously introduce high-density nanoprecipitates and optimized RA in UHSSs. In this work, through the combination of austenite reversion treatment (ART) and subsequent flash austenitizing (FA), nanoscale chemical heterogeneity was successfully introduced into a low-cost UHSS prior to the aging process. This chemical heterogeneity involved the enrichment of Mn and Ni in the austenite phase. The resulting UHSS exhibited dual-nanoprecipitation of Ni(Al,Mn) and (Mo,Cr)$$_{2}$$ C and nanoscale austenite stabilized via Mn and Ni enrichment. The hard martensitic matrix strengthened by high-density dual-nanoprecipitates constrains the plastic deformation of soft RA with a relatively low fraction, and the presence of relatively stable nanoscale RA with adequate Mn and Ni enrichment leads to a marginal loss in YS but keeps a persistent transformation-induced plasticity (TRIP) effect. As a result, the newly-developed UHSS exhibits an ultrahigh YS of 1.7 GPa, an ultimate tensile strength (UTS) of 1.8 GPa, a large uniform elongation (UE) of 8.5 percent, and a total elongation (TE) of 13 percent. The strategy of presetting chemical heterogeneity to introduce proper metastable phases before aging can be extended to other UHSSs and precipitation-hardened alloys.

論文

Signatures of Kitaev interactions in the van der Waals ferromagnet VI$$_{3}$$

Gu, Y. Q.*; Gu, Y. M.*; Liu, F.*; 河村 聖子; 村井 直樹; Zhao, J.*

Physical Review Letters, 132(24), p.246702_1 - 246702_7, 2024/06

 被引用回数:2 パーセンタイル:48.32(Physics, Multidisciplinary)

Materials manifesting the Kitaev model, characterized by bond-dependent interactions on a honeycomb lattice, can host exotic phenomena like quantum spin liquid states and topological magnetic excitations. However, finding such materials remains a formidable challenge. Here, we report high-resolution inelastic neutron scattering measurements performed on VI$$_{3}$$, a van der Waals ferromagnetic Mott insulator, covering a wide range of reciprocal space. Our measurements unveil highly anisotropic magnetic excitations in momentum space. Through a comprehensive comparative analysis of various models that incorporate diverse symmetry-allowed magnetic interactions, we find the observed excitations are well captured by a model with a large bond-dependent Kitaev interaction. These results not only help to understand the intriguing properties of VI$$_{3}$$, such as the pronounced anomalous thermal Hall effects and strong pressure or structure dependence of magnetism, but also open a new avenue for exploring Kitaev physics.

論文

A Systematic approach for the adequacy analysis of a set of experimental databases; Application in the framework of the ATRIUM activity

Baccou, J.*; Glantz, T.*; Ghione, A.*; Sargentini, L.*; Fillion, P.*; Damblin, G.*; Sueur, R.*; Iooss, B.*; Fang, J.*; Liu, J.*; et al.

Nuclear Engineering and Design, 421, p.113035_1 - 113035_16, 2024/05

 被引用回数:6 パーセンタイル:97.32(Nuclear Science & Technology)

In the Best-Estimate Plus Uncertainty (BEPU) framework, the use of best-estimate code requires to go through a Verification, Validation and Uncertainty Quantification process (VVUQ). The relevance of the experimental data in relation to the physical phenomena of interest in the VVUQ process is crucial. Adequacy analysis of selected experimental databases addresses this problem. The outcomes of the analysis can be used to select a subset of relevant experimental data, to encourage designing new experiments or to drop some experiments from a database because of their substantial lack of adequacy. The development of a specific transparent and reproducible approach to analyze the relevance of experimental data for VVUQ still remains open and is the topic of this contribution. In this paper, the concept of adequacy initially introduced in the OECD/NEA SAPIUM (Systematic APproach for model Input Uncertainty quantification Methodology) activity is formalized. It is defined through two key properties, called representativeness and completeness, that allows considering the multifactorial dimension of the adequacy problem. A new systematic approach is then proposed to analyze the adequacy of a set of experimental databases. It relies on the introduction of two sets of criteria to characterize representativeness and completeness and on the use of multi-criteria decision analysis method to perform the analysis. Finally, the approach is applied in the framework of the new OECD/NEA ATRIUM activity which includes a set of practical IUQ exercises in thermal-hydraulics to test the SAPIUM guideline in determining input uncertainties and forward propagating them on an application case. It allows evaluating the adequacy of eight experimental databases coming from the Super Moby-dick, Sozzi-Sutherland and Marviken experiments and identifying the most adequate ones.

論文

Crystal-liquid duality driven ultralow two-channel thermal conductivity in $$alpha$$-MgAgSb

Li, J.*; Li, X.*; Zhang, Y.*; Zhu, J.*; Zhao, E.*; 古府 麻衣子; 中島 健次; Avdeev, M.*; Liu, P.-F.*; Sui, J.*; et al.

Applied Physics Reviews (Internet), 11(1), p.011406_1 - 011406_8, 2024/03

 被引用回数:7 パーセンタイル:91.57(Physics, Applied)

The desire for intrinsically low lattice thermal conductivity ($$kappa_L$$) in thermoelectrics motivates numerous efforts on understanding the microscopic mechanisms of heat transport in solids. Here, based on theoretical calculations, we demonstrate that $$alpha$$-MgAgSb hosts low-energy localized phonon bands and avoided crossing of the rattler modes, which coincides with the inelastic neutron scattering result. Using the two-channel lattice dynamical approach, we find, besides the conventional contribution ($$sim$$70% at 300 K) from particlelike phonons propagating, the coherence contribution dominated by the wavelike tunneling of phonons accounts for $$sim$$30% of total $$kappa_L$$ at 300 K. By considering dual contributions, our calculated room-temperature $$kappa_L$$ of 0.64 Wm$$^{-1}$$K$$^{-1}$$ well agrees with the experimental value of 0.63 Wm$$^{-1}$$K$$^{-1}$$. More importantly, our computations give a nonstandard $$kappa_L propto T^{-0.61}$$ dependence, perfectly explaining the abnormal temperature-trend of $$sim T^{-0.57}$$ in experiment for $$alpha$$-MgAgSb. By molecular dynamics simulation, we reveal that the structure simultaneously has soft crystalline sublattices with the metavalent bonding and fluctuating liquid-like sublattices with thermally induced large amplitude vibrations. These diverse forms of chemical bonding arouse mixed part-crystal part-liquid state, scatter strongly heat-carrying phonons, and finally produce extremely low $$kappa_L$$. The fundamental research from this study will accelerate the design of ultralow-$$kappa_L$$ materials for energy-conversion applications.

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