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Creation of crystal structure reproducing X-ray diffraction pattern without using database

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npj Computational Materials 2023年第1期9卷 946-954页

作者： Joohwi Lee Junpei Oba Nobuko Ohba Seiji Kajita toyota central r&d labs. Inc.41-1 YokomichiNagakuteAichi 480-1192Japan

When a sample’s X-ray diffraction pattern(Xrd)is measured,the corresponding crystal structure is usually determined by searching for similar Xrd patterns in the database.However,if a similar Xrd pattern is not found,it is tremendously laborious to identify the crystal structure even for experts.This case commonly happens when researchers develop novel and complex materials.In this study,we propose a crystal structure creation scheme that reproduces a given Xrd pattern.We employed a combinatorial inverse design method using an evolutionary algorithm and crystal morphing(Evolv&Morph)supported by Bayesian optimization,which maximizes the similarity of the Xrd patterns between target one and those of the created crystal structures.For sixteen different crystal structure systems with twelve simulated and four powder target Xrd patterns,Evolv&Morph successfully created crystal structures with the same Xrd pattern as the target(cosine similarity 99%for the simulated ones and>96%the experimentally measured ones).Furthermore,the present method has merits in that it is an automated crystal structure creation scheme,not dependent on a database.We believe that Evolv&Morph can be applied not only to determine crystal structures but also to design materials for specific properties.

关键词： properties crystal structure

Continuous-wave operation of 1550 nm low-threshold triple-lattice photonic-crystal surface-emitting lasers

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Light(Science & Applications) 2024年第3期13卷 446-453页

作者： Ziye Wang Xia Liu Pinyao Wang Huanyu Lu Bo Meng Wei Zhang Lijie Wang Yanjing Wang Cunzhu Tong State Key Laboratory of Luminescence and Applications Changchun Institute of OpticsFine Mechanics and PhysicsChinese Academy of SciencesChangchun 130033China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China central research Institute Planning dept 2012 LabsHuawei Technologies Company Ltd.Shenzhen 518129China

Benefitting from narrow beam divergence,photonic crystal surface-emitting lasers are expected to play an essential role in the ever-growing fields of optical communication and light detection and ranging.Lasers operating with 1.55μm wavelengths have attracted particular attention due to their minimum fiber loss and high eye-safe threshold.However,high interband absorption significantly decreases their performance at this 1.55μm wavelength.Therefore,stronger optical feedback is needed to reduce their threshold and thus improve the output power.Toward this goal,photonic-crystal resonators with deep holes and high dielectric contrast are often used.Nevertheless,the relevant techniques for high-contrast photonic crystals inevitably complicate fabrication and reduce the final yield.In this paper,we demonstrate the first continuous-wave operation of 1.55μm photonic-crystal surface-emitting lasers by using a‘triple-lattice photonic-crystal resonator’,which superimposes three lattice point groups to increase the strength of in-plane optical feedback.Using this geometry,the in-plane 180°coupling can be enhanced threefold compared to the normal single-lattice structure.detailed theoretical and experimental investigations demonstrate the much lower threshold current density of this structure compared to‘single-lattice’and‘double-lattice’photonic-crystal resonators,verifying our design principles.Our findings provide a new strategy for photonic crystal laser miniaturization,which is crucial for realizing their use in future high-speed applications.

关键词： resonator crystal lattice

Artificial-intelligence-assisted mass fabrication of nanocantilevers from randomly positioned single carbon nanotubes

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Microsystems & Nanoengineering 2023年第2期9卷 333-343页

作者： Yukihiro Tadokoro Keita Funayama Keisuke Kawano Atsushi Mura Jun Hrotani Yutaka Ohno Hiroya Tanaka toyota central r&d labs. Inc.NagakuteAichiJapan toyota research Institute of North America Ann ArborMIUSA Nagoya University NagoyaAichiJapan

Nanoscale cantilevers(nanocantilevers)made from carbon nanotubes(CNTs)provide tremendous benefits in sensing and electromagnetic applications.This nanoscale structure is generally fabricated using chemical vapor deposition and/or dielectrophoresis,which contain manual,time-consuming processes such as the placing of additional electrodes and careful observation of single-grown CNTs.Here,we demonstrate a simple and Artificial Intelligence(Al)-assisted method for the effcient fabrication of a massive CNT-based nanocantilever.We used randomly positioned single CNTs on the substrate.The trained deep neural network recognizes the CNTs,measures their positions,and determines the edge of the CNT on which an electrode should be clamped to form a nanocantilever.Our experiments demonstrate that the recognition and measurement processes are automatically completed in 2 s,whereas comparable manual processing requires 12 h.Notwithstanding the small measurement error by the trained network(within 200 nm for 90%of the recognized CNTs),more than 34 nanocantilevers were successfully fabricated in one process.Such high accuracy contributes to the development of a massive field emitter using the CNT-based nanocantilever,in which the output current is obtained with a low applied voltage.We further showed the benefit of fabricating massive CNT-nanocantilever-based field emitters for neuromorphic computing.The activation function,which is a key function in a neural network,was physically realized using an individual CNT-based field emitter.The introduced neural network with the CNT-based field emitters recognized handwritten images successfully.We believe that our method can accelerate the research and development of CNT-based nanocantilevers for realizing promising future applications.

关键词： cantilever carbon network

Synthesis of Highly ordered Large Size Mesoporous Silica and Effect of Stabilization as Enzyme Supports in Organic Solvent

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Chemical research in Chinese Universities 2002年第2期18卷 200-205页

作者： LI Bo Inagaki S Miyazaki C Takahashi H toyota central r&d labs. Inc.411YokomichiNagakute choAichi 4801192Japan

FSM 16, MCM 41 and SBA 15 types of hexagonal mesoporous silica with a highly ordered 2 dimensional structure were synthesized by using different silicon sources and surfactants. In the 2 dimensional silicate framework, pore size can be uniformly controlled by the combined use of the surfactants having different alkyl chain lengths and the swelling agents(triisopropyl benzene). The pore diameter of FSM 16 and MCM 41 can be expanded to be 10 nm, SBA 15 to be 15 nm. The crystal regularity was decreased with the increase of the pore diameter. In FSM 16 derived from kanemite(silicon source) and MCM 41 from water glass, their anionic characteristics on the pore wall may be stronger than those of SBA 15 derived from oligomeric tetramethoxysilane(TMOS). We have successfully used FSM 16 and MCM 41 to immobilize the enzyme having cationic residues below isoelectric point. The level of adsorption of enzymes in FSM 16 and MCM 41 was relatively high, but was low in SBA 15 support. The mechanism of enzyme to be adsorbed in mesoporous silica was suggested to be the ionic interactions. In aqueous solutions, horseradish peroxidase(HTP) was immobilized in FSM 16 with 8.9 nm mesopores and the highest loading amount(183 mg/mg FSM) was obtained, but for the FSM 16 of pore diameter 30 nm only an amount of 28 mg/mg FSM was obtained. The catalytic activity in the organic solvent was high when HrP was immobilized in FSM 16 and MCM 41, but it was low in case of SBA 15.

关键词： Mesoporous silica Surfactant Swelling agent Enzyme Activity

Efects of amine, amine salt and amide on the behaviour of carbon dioxide absorption into calcium hydroxide suspension to precipitate calcium carbonate

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Journal of Environmental Sciences 2013年第12期25卷 2507-2515页

作者： Wittaya Chuajiw Mitsuru Nakano Kazumasa Takatori Toshiya Kojima Yoshiki Wakimoto Yoshiaki Fukushima toyota Technological Institute 2-12-1 HisakataTempaku-kuTenpaku Moon Chome toyota central r&d labs. Inc. Yokomichi Aisin Seiki Co. Ltd.2-1Asahi-machi

The amount of carbon dioxide （CO2） absorption and calcium ion （Ca^2＋） concentration besides the pH of aqueous solution were observed during the COz absorption to precipitate calcium carbonate （CaCO3） from calcium hydroxide （Ca（OH）2）. A reaction rate-limiting effect of an amount of CO2 absorption without any organic additives in the early stage of the precipitation was observed, which was attributed to an interruption effect of bicarbonate ion （HCO3） on the precipitation of CaCO3. The improvement for the reaction rate was achieved not only by amine additives but also by neutral additives such as ε-caprolactam or amine salt. When the hexamethylene diamine was dissolved in the solution, successive change of crystal forms of CaCO3 aragonite to calcite in aqueous suspensions, confirmed by Ca^2＋ concentration change and X-ray diffraction, was concluded that a local environment around the amine group in aqueous solution and an interaction of the diamine with precipitated CaCO3 particles were important factors for these reactions.

关键词： carbon dioxide absorption calcium carbonate precipitation local functional group interaction

dynamic microstructure evolution and mechanical properties of dilute Mg-Al-Ca-Mn alloy during hot rolling

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Journal of Materials Science & Technology 2022年第34期129卷 1-14页

作者： Shiwei Xu Congcong Zhu Zhanhong Lin Chen Jin S.Kamado K.Oh-ishi Yun Qin College of Materials Science and Engineering Hunan UniversityChangsha 410082China State Key Laboratory of Advanced design and Manufacturing for Vehicle Body Hunan UniversityChangsha 410082China Qinghai Salt Lake Teli Magnesium Co.Ltd. Xining 810000China department of Mechanical Engineering Nagaoka University of TechnologyNagaoka 940-2188Japan toyota central r&d labs. Inc.41-1 YokomichiNagakuteAichi 480-1192Japan research Institute(r&d Centre) Baowu Steel Group CorporationShanghai 201900China

The dynamic microstructure and texture of dilute Mg-0.50Al-0.71Ca-0.33Mn(wt.%) during hot rolling at two slab temperatures were investigated by electron backscattered diffraction(EBSd) and high resolution transmission electron microscopy(HrTEM). The results show that the development of the rolling microstructures is to first form {10–12} extension twins in the original grains, thereby forming the extension-twinned regions, and then to further form {10–11}-{10–12} double twins and kinks in the extension-twinned regions, and finally to form continuous dynamic recrystallized(continuous drXed)grains in the double twins and the cross parts of the shear-deformed coarse extension-twinned regions.These extension twins, double twins and kinks show a decisive effect on the formation of rolling texture.The number of {10–11}-{10–12} double twins and resultant the continuous drX process are strongly affected by the rolling slab temperature and the reduction thickness per pass. By optimizing the rolling conditions, texture and microstructures of the multi-pass rolled Mg-Al-Ca-Mn alloy sheets are successfully modified. Although the total alloy content is only 1.5 wt.%, these Mg-Al-Ca-Mn alloy sheets show much higher strength than the commercial Mg-3Al-1 Zn(wt.%)(AZ31B) sheet.

关键词： Mg-Al-Ca-Mn alloy Hot rolling dynamic recrystallization Texture control Mechanical properties

Surface Activities of Calix [4]resorcinarenes Bearing Four Hydrophobic Chains and Its Solubilization for Organic Compounds

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Chemical research in Chinese Universities 2002年第2期18卷 206-210页

作者： LI Bo Yoshifumi KOIdE Kunio ESUMI toyota central r&d labs. Inc.411YokomichiNagakuteAichi 4801192Japan departemnt of Applied Chemistry and Institute of Colloid and Interface Science Science University of Tokyo

Calix resorcinarenes bearing four hydrophobic side chains ( Ar-rn, Ar-Ph, and Ar-N) orient stably on water oil interface and show high solubilization capacities for organic compounds, such as long chain alcohols, benzene, toluene and dyes. The capacities are high even near the cmc of polyalkylated calix resorcinarenes, but the solubilities of organic compounds(solubilizates) decrease with the increase of the size of the solubilizates. Ar-r 6, with a chain length of six carbons, is the most effective among Ar-r n , Ar-Ph, and Ar-N; 11 fold mol of hexanol is dissolved in 2×10 -3 mol/L Ar-r 6. Moreover, Ar-r n bearing four alkyl side chains solubilizes the chain alcohols of the same chain length mostly. The solubilization capacities are presumably brought by inclusion in a large cavity of the polyalkylated calix resorcinarenes and by an efficient orientation of the solubilizates.

关键词： Calix resorcinarene Hydrophobic chain Polyalkylate Solubilizate

Topology optimization based on reduction methods with applications to multiscale design and additive manufacturing

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Frontiers of Mechanical Engineering 2020年第1期15卷 151-165页

作者： Emmanuel TrOMME Atsushi KAWAMOTO James KGUEST department of Civil Engineering Johns Hopkins UniversityBaltimoreMD 21218USA toyota central r&d labs. Inc.NagakuteAichi 480-1192Japan

Advanced manufacturing processes such as additive manufacturing offer now the capability to control material placement at unprecedented length scales and thereby dramatically open up the design space.This includes the considerations of new component topologies as well as the architecture of material within a topology offering new paths to creating lighter and more efficient structures.Topology optimization is an ideal tool for navigating this multiscale design problem and leveraging the capabilities of advanced manufacturing technologies.However,the resulting design problem is computationally challenging as very fine discretizations are needed to capture all micro-structural details.In this paper,a method based on reduction techniques is proposed to perform efficiently topology optimization at multiple scales.This method solves the design problem without length scale separation,i.e.,without iterating between the two scales.Ergo,connectivity between space-varying micro-structures is naturally ensured.Several design problems for various types of micro-structural periodicity are performed to illustrate the method,including applications to infill patterns in additive manufacturing.

关键词： multiscale topology optimization micro-structure additive manufacturing reduction techniques substructuring static condensation super-element

Synthesis,Style Editing,and Animation of 3d Cartoon Face

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Tsinghua Science and Technology 2024年第2期29卷 506-516页

作者： Ming Guo Feng Xu Shunfei Wang Zhibo Wang Ming Lu Xiufen Cui Xiao Ling School of Software and BNrist Tsinghua UniversityBeijing 100084China department of Multimedia and Smart Guangdong OPPO Mobile Telecommunications Corp.Ltd.Dongguan 523860China Intel labs IntelBeijing 100089China

As a popular kind of stylized face,cartoon faces have rich application scenarios.It is challenging to create personalized 3d cartoon faces directly from 2d real photos.Besides,in order to adapt to more application scenarios,automatic style editing,and animation of cartoon faces is also a crucial problem that is urgently needed to be solved in the industry,but has not yet had a perfect solution.To solve this problem,we first propose“3d face cartoonizer”,which can generate high-quality 3d cartoon faces with texture when fed into 2d facial images.We contribute the first 3d cartoon face hybrid dataset and a new training strategy which first pretrains our network with low-quality triplets in a reconstruction-then-generation manner,and then finetunes it with high-quality triplets in an adversarial manner to fully leverage the hybrid dataset.Besides,we implement style editing for 3d cartoon faces based on k-means,which can be easily achieved without retrain the neural network.In addition,we propose a new cartoon faces'blendshape generation method,and based on this,realize the expression animation of 3d cartoon faces,enabling more practical applications.Our dataset and code will be released for future research.

关键词： cartoon 3d face animation computer graphics