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Nano Research 2024年第1期17卷 221-227页

作者： Yu Zhang Shuting Zhang Mengwei Yuan Yufeng Li Rong Liu Caiyun Nan Chen Chen Engineering Research Center of Advanced Rare Earth Materials Department of ChemistryTsinghua UniversityBeijing 100084China Beijing Key laboratory of Energy Conversion and Storage Materials Institution College of ChemistryBeijing Normal UniversityBeijing 100875China x-ray diffraction Lab Analytical and Testing CenterBeijing Normal UniversityBeijing 100875China

Co_(3)O_(4) is considered as one of promising cathode catalysts for lithium oxygen(Li-O_(2))batteries,which contains both tetrahedral Co^(2+)sites(Co^(2+)Td)and octahedral Co^(3+)sites(Co^(3+)Oh).It is important to reveal the effect of optimal geometric configuration and oxidation state of cobalt ion in Co_(3)O_(4) to improve the performance of Li-O_(2) ***,through regulating the synthesis process,Co^(2+)and Co^(3+)sites in Co_(3)O_(4) were replaced with Zn and Al atoms to form materials with a unique Co *** Li-O_(2) batteries based on ZnCo_(2)O_(4) showed longer cycle life than that of CoAl_(2)O_(4),suggesting that in Co_(3)O_(4),the Co^(3+)Oh site is a relatively better geometric configuration than Co^(2+)Td site for Li-O_(2) *** calculations revealed that Co^(3+)Oh sites provide higher catalysis activity,regulating the adsorption energy of the intermediate LiO_(2) and accelerating the kinetics of the reaction in batteries,which further leads to the change of the morphology of the discharge product and ultimately improves the electrochemical performance of the batteries.

关键词： lithium oxygen(Li-O_(2))batteries geometrical configuration oxidation state lithium peroxide

Simultaneous control of ferromagnetism and ferroelasticity by oxygen octahedral backbone stretching

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Chinese Physics B 2024年第09期 190-196页

作者：梁根豪曹慧成龙查君坤保明睿叶飞周华赵爱迪翟晓芳 Department of Physics University of Science and Technology of China School of Physical Science and Technology Shanghai Tech University Materials Science Division Argonne National Laboratory x-ray Science Division Advanced Photon Source Argonne National Laboratory

Coexistence of ferromagnetism and ferroelasticity in a single material is an intriguing phenomenon,but has been rarely *** we studied both the ferromagnetism and ferroelasticity in a group of LaCoO3films with systematically tuned atomic *** found that all films exhibit ferroelastic domains with four-fold symmetry and the larger domain size（higher elasticity） is always accompanied by stronger *** performed synchrotron x-ray diffraction studies to investigate the backbone structure of the CoO6octahedra,and found that both the ferromagnetism and the elasticity are simultaneously enhanced when the in-plane Co-O-Co bond angles are *** the study demonstrates the inextricable correlation between the ferromagnetism and ferroelasticity mediated through the octahedral backbone structure,which may open up new possibilities to develop multifunctional materials.

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Direct visualization of laser-driven dynamic fragmentation in tin by in situ x-ray diffraction

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Matter and Radiation at Extremes 2024年第5期9卷 109-114页

作者： Jing Yang xinxin Wang Liang xu Qiannan Wang Yi Sun Jiangtao Li Lin Zhang Yinghua Li Yuying Yu Pei Wang Qiang Wu Jianbo Hu laboratory for Shock Wave and Detonation Physics Institute of Fluid PhysicsChina Academy of Engineering PhysicsMianyang 621900China laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100094China

We present a novel method for investigating laser-driven dynamic fragmentation in tin using in situ x-ray *** experimental results demonstrate the feasibility of the method for simultaneously identifying the phase and temperature of fragments through analysis of the diffraction ***,we observe a deviation from the widely accepted isentropic release assumption,with the temperature of the fragments being found to be more than 100 K higher than expected,owing to the release of plastic work during dynamic *** findings are further verified through extensive large-scale molecular dynamics simulations,in which strain energies are found to be transferred into thermal energies during the nucleation and growth of voids,leading to an increase in *** findings thus provide crucial insights into the impact-driven dynamic fragmentation phenomenon and reveal the significant influence of plastic work on material response during shock release.

关键词： dynamic release diffraction

In-Situ Annealing Study of Transformation of α and γ Texture of Interstitial-Free Steel Sheet by High-Energy x-ray diffraction

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Journal of Iron and Steel Research International 2013年第5期20卷 38-41页

作者： LIU Yan-dong ZHANG Yu-dong REN Yang Albert Tidu ZUO Liang Key laboratory for Anisotropy and Texture of Materials of Ministry of Education Northeastern University LETAM/ISGMP CNRS x-ray Science Division Argonne National laboratory

High-energy synchrotron diffraction offers great potential for experimental study of recrystallization kinetics. An experimental design to study the recrystallization mechanism of interstitial-free （IF） steel was implemented. The whole annealing process of cold-rolled IF steel with 80% reduction was observed in situ using high-energy x-ray diffraction （HExRD）. The results show how the main texture component of IF steel change, i.e. the α [∥rolling direction （RD）] fiber texture decreases and the γ [∥normal direction （ND）] fiber texture increases. The important part of the α fiber texture is that both the {100} and {112} texture decrease at the beginning of recrystallization. The γ fiber texture increases at the early stage of recrystallization which stems from the increase of {111}. Nevertheless, the {111} does not change after recrystallization. The dynamic evolution of the main texture components {100}, {112}, {111} and {111} is given by in-situ HExRD.

关键词： IF steel texture recrystallization high-energy x-ray diffraction Debye-Scherrer ring

Titanium, Ti, A New Mineral Species from Luobusha, Tibet, China

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Acta Geologica Sinica(English Edition) 2013年第5期87卷 1275-1280页

作者： FANG Qingsong BAI Wenji YANG Jingsu RONG He SHI Nicheng LI Guowu xIONG Ming MA Zhesheng Institute of Geology CAGS x-ray diffraction laboratory China University of Geosciences

We describe the new mineral species titanium, ideally Ti, found in the podiform chromitites of the Luobusha ophiolite in Tibet, People＇s Republic of China. The irregular crystals range from 0.1 to 0.6 mm in diameter and form an intergrowth with coesite and kyanite. Titanium is silver grey in colour, the luster is metallic, it is opaque, the streak is grayish black, and it is non-fluorescent. The mineral is malleable, has a rough to hackly fracture and has no apparent cleavage. The estimated Mohs hardness is 4, and the calculated density is 4.503 g/cm3. The composition is Ti 99.23-100.00 wt%. The mineral is hexagonal, space group P6flmmc. Unit-cell parameters are a 2.950 （2） ~, c 4.686 （1） A,V 35.32 （5） A3, Z = 2. The five strongest powder diffraction lines [d in A （hkl）（I/I0）] are： 2.569 （010）（32）, 2.254（011）（100）, 1.730 （012）（16）, 1.478 （110）（21）, and 0.9464 （121）（8）. The species and name were approved by the CNMNC （IMA 2010-044）.

关键词： Titanium new mineral species Ti chromitite Luobusha ophiolite Tibet

Synthesis,Spectra,x-ray diffraction and Thermal Studies of New Zn(Ⅱ) Compounds Based on Dibenzoylmethane

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Chinese Journal of Structural Chemistry 2016年第10期35卷 1582-1592页

作者： FARZIN Marandi NASTARAN Shahinpour QUAH CHING Kheng HOONG KUN Fun Department of Chemistry Payame Noor University x-ray Crystallography Unit School of PhysicsUniversity Sains Malaysia

Two new zinc（Ⅱ） compounds with dibenzoylmethane and N-donor ancillary ligands,[Zn（μ-pyz）（dbm）_2]_n（1） and [Zn（dbm）_2（μ-bpe）Zn（dbm）_2]（2）（Hdbm = dibenzoylmethane,pyz = pyrazine and bpe = 1,2-bis（4-pyridyl）ethane）,have been prepared and characterized using elemental analysis,IR,~1H NMR and 13 C NMR spectroscopy,and studied by thermal gravimetric analysis as well as single-crystal x-ray diffraction. The crystal and molecular structures of 1 and 2 have been solved by x-ray diffraction and they turned out to be a one-dimensional coordination polymer with linear dispositions of metal atoms and binuclear compound,respectively. These one-dimensional polymers are further connected to form a 3D supramolecular network by C–H···O（only in 2） and π-π interactions.

关键词： dibenzoylmethane 1 2-bis(4-pyridyl)ethane pyrazine zinc(Ⅱ)

High-energy x-ray diffraction study on phase transition asymmetry of plastic crystal neopentylglycol

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Chinese Physics B 2022年第3期31卷 461-465页

作者： Zhe Zhang Yan-Na Chen Ji Qi Zhao Zhang Koji Ohara Osami Sakata Zhi-Dong Zhang Bing Li Shenyang National laboratory(SYNL)for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 10016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016 China Synchrotron x-ray Group Research Center for Advanced Measurement and CharacterizationNational Institute for Materials Science(NIMS)SayoJapan SPring-8 Diffraction and Scattering DivisionCenter for Synchrotron Radiation Research InstituteJapan Synchrotron Radiation Research InstituteSayoJapan

As a prototype material of colossal barocaloric effects, neopentylglycol is investigated by combining high-precision differential scanning calorimetric measurement and high-energy x-ray diffraction measurement. The diffraction data at constant temperatures indicate a first-order phase transition with thermal hysteresis as well as the phase transition asymmetry,specifically, the phase transition is completed faster at cooling than at heating. The analysis of resulting pair distribution function confirms the intermolecular disorder in the high-temperature phase. The phase transition asymmetry is quantitatively characterized by time-resolved x-ray diffraction, which is in agreement with the thermal measurement. Also, such an asymmetry is observed to be suppressed at high pressures.

关键词： colossal barocaloric effect plastic crystals phase transition asymmetry

Temperature-dependent constitutive modeling of a magnesium alloy ZEK100 sheet using crystal plasticity models combined with in situ high-energy x-ray diffraction experiment

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Journal of Magnesium and Alloys 2022年第10期10卷 2801-2816页

作者： Hyuk Jong Bong xiaohua Hu xin Sun Yang Ren Materials Deformation Department Korea Institute of Materials ScienceChangwonGyeongnam 51508South Korea Energy and Transportation Science Division Oak Ridge National LaboratoryOak RidgeTN 37831USA x-ray Science Division Argonne National LaboratoryIL 60439USA

A multiscale crystal plasticity model accounting for temperature-dependent mechanical behaviors without introducing a larger number of unknown parameters was *** model was implemented in elastic-plastic self-consistent(EPSC)and crystal plasticity finite element(CPFE)frameworks for grain-scale simulations.A computationally efficient EPSC model was first employed to estimate the critical resolved shear stress and hardening parameters of the slip and twin systems available in a hexagonal close-packed magnesium alloy,*** constitutive parameters were thereafter refined using the *** crystal plasticity frameworks incorporated with the temperature-dependent constitutive model were used to predict stress–strain curves in macroscale and lattice strains in microscale at different testing temperatures up to 200℃.In particular,the predictions by the crystal plasticity models were compared with the measured lattice strain data at the elevated temperatures by in situ high-energy x-ray diffraction,for the first *** comparison in the multiscale improved the fidelity of the developed temperature-dependent constitutive model and validated the assumption with regard to the temperature dependency of available slip and twin systems in the magnesium ***,this work provides a time-efficient and precise modeling scheme for magnesium alloys at elevated temperatures.

关键词： High-energy x-ray diffraction Crystal plasticity finite element Elastic-plastic self-consistent model Twin Temperature

Development of High-Pressure Multigrain x-ray diffraction for Exploring the Earth’s Interior

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Engineering 2019年第3期5卷 441-447页

作者： Li Zhang Hongsheng Yuan Yue Meng Ho-Kwang Mao Center for High Pressure Science and Technology Advanced Research (HPSTAR) Shanghai 201203 China HPCAT X-Ray Science Division Argonne National Laboratory Argonne IL 60439 USA Geophysical laboratory Carnegie Institution of Washington Washington DC 20015 USA

The lower mantle makes up more than a half of our planet’s volume. Mineralogical and petrological experiments on realistic bulk compositions under high pressure–temperature (P–T) conditions are essential for understanding deep mantle processes. Such high P–T experiments are commonly conducted in a laser-heated diamond anvil cell, producing a multiphase assemblage consisting of 100 nm to submicron crystallite grains. The structures of these lower mantle phases often cannot be preserved upon pressure quenching;thus, in situ characterization is needed. The x-ray diffraction (xRD) pattern of such a multiphase assemblage usually displays a mixture of diffraction spots and rings as a result of the coarse grain size relative to the small x-ray beam size (3–5 lm) available at the synchrotron facilities. Severe peak overlapping from multiple phases renders the powder xRD method inadequate for indexing new phases and minor phases. Consequently, structure determination of new phases in a high P–T multiphase assemblage has been extremely difficult using conventional xRD techniques. Our recent development of multigrain xRD in high-pressure research has enabled the indexation of hundreds of individual crystallite grains simultaneously through the determination of crystallographic orientations for these individual grains. Once indexation is achieved, each grain can be treated as a single crystal. The combined crystallographic information from individual grains can be used to determine the crystal structures of new phases and minor phases simultaneously in a multiphase system. With this new development, we have opened up a new area of crystallography under the high P–T conditions of the deep lower mantle. This paper explains key challenges in studying multiphase systems and demonstrates the unique capabilities of high-pressure multigrain xRD through successful examples of its applications.

关键词： High pressure Synchrotron x-ray Multigrain Diamond anvil cell Minerals Petrology Earth’s interior

The crystal structure of (Fe_(4)Cr_(4)Ni)_(9)C_(4)

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Science China Earth Sciences 2005年第3期48卷 338-345页

作者： SHI Nicheng1, MA Zhesheng1, xIONG Ming1, DAI Mingquan1, BAI Wenji2, FANG Qingsong2, YAN Binggang2 & YANG Jingsui2 1. x-ray diffraction laboratory, China University of Geosciences, Beijing 100083, China 2. Institute of Geology, Chinese Academy of Geological Sciences, Beijing 100037, China x-ray diffraction laboratory China University of Geosciences Beijing China Institute of Geology Chinese Academy of Geological Sciences Beijing China

(Fe4Cr4Ni)9C4 is a metal carbide mineral formed by combination of Fe, Cr and Ni with C. It occurs in a chromite deposit in the Luobusha ophiolite, Tibet. Based on the determina- tion of its crystal structure, the empirical formula is (Fe4.12Cr3.84Ni0.96)8.92C3.70 and the simplified formula is (Fe4Cr4Ni)4C9. The mineral is hexagonal with a = 1.38392(2) nm, c = 0.44690(9) nm, space group P63 m c, Z=6 and the calculated specific gravity Dx = 7.089 g/cm3. Fe, Cr and Ni occupy different crystallographic sites and their coordination numbers are approximately 12, forming an alternate stacking sequence of flat and puckered layers along the c axis. Some me- tallic atoms have a defect structure. The interatomic distances of Fe, Cr and Ni are 0.2525— 0.2666 nm, and the distances between Fe, Cr, Ni and C are 0.1893—0.2169 nm. The coordina- tion number of carbon is 6. It occurs in interstices of the metallic atoms Fe, Cr and Ni to form trigonal-prismatically coordinated polyhedra. These coordination polyhedra are linked with each other via shared corners or shared edges into a new type of metal carbide structure.

关键词： Luobusha of Tibet, metal carbide, crystal structure.