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Elaborating strengthen mechanism of Pt-Ir solid solution superalloy at finite temperature

Rare Metals 2024年第3期43卷 1243-1256页

作者： Wei Yu Xiao-Yu Chong Yun-Xuan Zhou Meng-Di Gan Ying-Xue Liang Yan Wei Ai-Min Zhang Chang-Yi Hu Xing-Yu Gao Li Chen Hai-Feng Song Jing Feng Faculty of Materials science and engineering Kunming University of Science and TechnologyKunming650093China Yunnan Precious Metals laboratory Co.LTD Kunming650106China laboratory of computational Physics Institute of Applied Physics and Computational MathematicsBeijing100088China

Pt-Ir alloy is potential superalloys used above 1300℃because of their high strength and creep ***,the ductility of Pt-Ir alloy has rapidly deteriorated with the increase of Ir,resulting in poor *** work quantitatively evaluated the solid solution strengthening(SSS)and grain refinement strengthening(GRS)of Pt-Ir alloy using first-principles calculations combined with experimental ***,the stretching force constants in the second nearest neighbor region(SFC^(2nd))of pure Ir(193.7 eV·nm^(-2))are 3.40 times that of pure Pt(57.0 eV·nm^(-2)),i.e.,the interatomic interaction is greatly enhanced with the increase of Ir content,which leads to the decrease of ductility,and modulus misfit plays a dominant role in ***,the physical mechanisms responsible for the hardness(H_(V))of Pt-Ir alloy,using the power-law-scaled function of electron work function coupled SSS and GRS,are attributed to the electron redistribution caused by different Ir ***,a thorough assessment of the thermodynamic characteristics of Pt-Ir binary alloy was conducted,culminating in development of a mapping model that effectively relates enmposition,temperature and *** results revealed that the compressive strength incrcases with the Ir content,and the highest strength was observed in Pt_(0.25)Ir_(0.75).This study provides valuable insights into the Pt-Ir alloy system.

关键词： Elastic properties Phonon Solid solution strengthen Force constants CALPHAD

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Topological magnetoelectric response in ferromagnetic axion insulators

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National science Review 2024年第2期11卷 8-14页

作者： Yuhao Wan Jiayu Li Qihang Liu Department of Physics and Shenzhen Institute for Quantum science and engineering(SIQSE) Southern University of Science and Technology Shenzhen Key laboratory of Advanced Quantum Functional Materials and Devices Southern University of Science and Technology Guangdong Provincial Key laboratory for computational science and Material Design Southern University of Science and Technology

The topological magnetoelectric effect （TME） is a hallmark response of the topological field theory,which provides a paradigm shift in the study of emergent topological ***,its direct observation is yet to be realized due to the demanding magnetic configuration required to gap all surface ***,we theoretically propose that axion insulators with a simple ferromagnetic configuration,such as the MnBi2Te4/（Bi2Te3）nfamily,provide an ideal playground to realize the *** the designed triangular prism geometry,all the surface states are magnetically *** a vertical electric field,the surface Hall currents give rise to a nearly half-quantized orbital moment,accompanied by a gapless chiral hinge mode circulating in ***,the orbital magnetization from the two topological origins can be easily distinguished by reversing the electric *** work paves the way for direct observation of the TME in realistic axion-insulator materials.

关键词： topological magnetoelectric effect axion insulator magnetic topological 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

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Phase-field simulations of the effect of temperature and interface for zirconiumδ-hydrides

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Chinese Physics B 2024年第4期33卷 701-710页

作者：陈子航盛杰刘瑜施小明黄厚兵许可王越超武帅孙博刘海风宋海峰 School of Materials science and engineering Beijing Institute of TechnologyBeijing 100081China Advanced Research Institute of Multidisciplinary science Beijing Institute of TechnologyBeijing 100081China laboratory of computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Department of Physics University of Science and Technology BeijingBeijing 100083China

Hydride precipitation in zirconium cladding materials can damage their integrity and *** temperature and material defects have a significant effect on the dynamic growth of *** this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(613 K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium *** results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride *** ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree *** escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection ***,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial ***,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack *** research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

关键词： zirconium hydride phase-field method temperature effect mismatch degree

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Neural-field-assisted transport-of-intensity phase microscopy: partially coherent quantitative phase imaging under unknown defocus distance

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Photonics Research 2024年第7期12卷 1494-1501页

作者： YANBO JIN LINPENG LU SHUN ZHOU JIE ZHOU YAO FAN CHAO ZUO Smart computational Imaging laboratory(SCILab) School of Electronic and Optical EngineeringNanjing University of Science and TechnologyNanjing 210094China Smart computational Imaging Research Institute(SCIRI)of Nanjing University of science and Technology Nanjing 210019China Jiangsu Key laboratory of Spectral Imaging&Intelligent Sense Nanjing 210094China

The transport-of-intensity equation(TIE) enables quantitative phase imaging(QPI) under partially coherent illumination by measuring the through-focus intensities combined with a linearized inverse reconstruction algorithm. However, overcoming its sensitivity to imaging settings remains a challenging problem because of the difficulty in tuning the optical parameters of the imaging system accurately and because of the instability to long-time measurements. To address these limitations, we propose and experimentally validate a solution called neural-field-assisted transport-of-intensity phase microscopy(NFTPM) by introducing a tunable defocus parameter into neural field. Without weak object approximation, NFTPM incorporates the physical prior of partially coherent image formation to constrain the neural field and learns the continuous representation of phase object without the need for training. Simulation and experimental results of He La cells demonstrate that NFTPM can achieve accurate, partially coherent QPI under unknown defocus distances, providing new possibilities for extending applications in live cell biology.

关键词： field coherent phase

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Polaron interfacial entropy as a route to high thermoelectric performance in DAE-doped PEDOT:PSS films

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National science Review 2024年第3期11卷 259-270页

作者： Jiajia Zhang Caichao Ye Genwang Wei Liang Guo Yuhang Cai Zhi Li Xinzhi Wu Fangyi Sun Qikai Li Yupeng Wang Huan Li Yuchen Li Shuaihua Wang Wei Xu Xuefeng Guo Wenqing Zhang Weishu Liu Department of Materials science and engineering Southern University of Science and Technology Academy for Advanced Interdisciplinary Studies and Guangdong Provincial Key laboratory of computational science and Material Design Southern University of Science and Technology Department of Mechanical and Energy engineering Southern University of Science and Technology Beijing National laboratory for Molecular sciences Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences College of Chemistry and Molecular engineering National Biomedical Imaging Centre Peking University Guangdong Provincial Key laboratory of Functional Oxide Materials and Devices Southern University of Science and Technology

Enhancing the thermoelectric transport properties of conductive polymer materials has been a long-term challenge, in spite of the success seen with molecular doping strategies. However, the strong coupling between the thermopower and the electrical conductivity limits thermoelectric performance. Here, we use polaron interfacial occupied entropy engineering to break through this intercoupling for a PEDOT:PSS(poly（3,4-ethylenedioxythiophene）-poly（4-styrenesulfonate）) thin film by using photochromic diarylethene（DAE） dopants coupled with UV-light modulation. With a 10-fold enhancement of the thermopower from 13.5 μV K-1to 135.4 μV K-1and almost unchanged electrical conductivity, the DAE-doped PEDOT:PSS thin film achieved an extremely high power factor of 521.28 μW m-1K-2from an original value of 6.78 μW m-1K-2. The thermopower was positively correlated with the UV-light intensity but decreased with increasing temperature, indicating resonant coupling between the planar closed DAE molecule and PEDOT. Both the experiments and theoretical calculations consistently confirmed the formation of an interface state due to this resonant coupling. Interfacial entropy engineering of polarons could play a critical role in enhancing the thermoelectric performance of the organic film.

关键词： thermoelectric PEDOT: PSS interfacial occupied entropy resonant coupling UV-light modulation

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Physics-informed deep learning for fringe pattern analysis

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Opto-Electronic Advances 2024年第1期7卷 4-15页

作者： Wei Yin Yuxuan Che Xinsheng Li Mingyu Li Yan Hu Shijie Feng Edmund Y.Lam Qian Chen Chao Zuo Smart computational Imaging laboratory(SCILab) School of Electronic and Optical EngineeringNanjing University of Science and TechnologyNanjing 210094China Smart computational Imaging Research Institute(SCIRI)of Nanjing University of science and Technology Nanjing 210019China Jiangsu Key laboratory of Spectral Imaging&Intelligent Sense Nanjing 210094China Department of Electrical and Electronic engineering The University of Hong KongPokfulamHong Kong SAR 999077China

Recently,deep learning has yielded transformative success across optics and photonics,especially in optical *** neural networks (DNNs) with a fully convolutional architecture (e.g.,U-Net and its derivatives) have been widely implemented in an end-to-end manner to accomplish various optical metrology tasks,such as fringe denoising,phase unwrapping,and fringe ***,the task of training a DNN to accurately identify an image-to-image transform from massive input and output data pairs seems at best naive,as the physical laws governing the image formation or other domain expertise pertaining to the measurement have not yet been fully exploited in current deep learning *** this end,we introduce a physics-informed deep learning method for fringe pattern analysis (PI-FPA) to overcome this limit by integrating a lightweight DNN with a learning-enhanced Fourier transform profilometry (Le FTP) *** parameterizing conventional phase retrieval methods,the Le FTP module embeds the prior knowledge in the network structure and the loss function to directly provide reliable phase results for new types of samples,while circumventing the requirement of collecting a large amount of high-quality data in supervised learning *** by the initial phase from Le FTP,the phase recovery ability of the lightweight DNN is enhanced to further improve the phase accuracy at a low computational cost compared with existing end-to-end *** results demonstrate that PI-FPA enables more accurate and computationally efficient single-shot phase retrieval,exhibiting its excellent generalization to various unseen objects during *** proposed PI-FPA presents that challenging issues in optical metrology can be potentially overcome through the synergy of physics-priors-based traditional tools and data-driven learning approaches,opening new avenues to achieve fast and accurate single-shot 3D imaging.

关键词： optical metrology deep learning physics-informed neural networks fringe analysis phase retrieval

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Highly active organocatalyst from a trivalent phosphazenium salt for ring-opening copolymerization of epoxides and cyclic anhydrides enhanced by hydrogen bonding interactions

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science China Chemistry 2024年第9期67卷 3111-3120页

作者： Chunhuan Jiang Junqi Wang Xiaoyu Liu Xiaoxia You Ronglin Zhong Chuanli Ren Zhibo Li Key laboratory of Biobased Polymer Materials Shandong Provincial Education DepartmentCollege of Polymer Science and EngineeringQingdao University of Science and TechnologyQingdao 266042China College of Chemical engineering Qingdao University of Science and TechnologyQingdao 266042China laboratory of Theoretical and computational Chemistry Institute of Theoretical ChemistryCollege of ChemistryJilin UniversityChangchun 130012China

It is highly desirable to develop simple organocatalysts for the controlled ring-opening alternating copolymerization(ROAC)of epoxides and cyclic anhydrides,leading to high molecular weight ***,a phosphazenium salt,namely tri[tris(dimethylamino)phosphoranylidenamino]phosphonium chloride(P_(4)^(+)Cl^(-)),is developed as a catalyst for the ROAC of epoxides and cyclic ***,the combination of P_(4)^(+)Cl^(-)with a protonic initiator,such as 1,4-benzenedimethanol(BDM)exhibited high efficiency in the copolymerization of propylene oxide(PO)and phthalic anhydride(PA).This led to the production of polyester with an exceptional high molecular weight(M_n)of up to 126 k Da,which represented a rare example of poly(PO-alt-PA)with Mnsurpassing 100 k *** that the core P atom is trivalent status and the tris[tris(dimethylamino)]phosphoranyl group will share one proton in the P_(4)^(+)Cl^(-)*** combined with protonic species,the P_(4)^(+)Cl^(-)will not only serve as a proton acceptor but also as a hydrogen bonding donor for the cyclic ***,it was assumed that the P_(4)^(+)plus proton served dual role in mimic of base/urea pair to effectively catalyze ROAC,which was supported by density functional theory(DFT)calculations.

关键词： ring-opening copolymerization organocatalyst epoxides cyclic anhydrides phosphazenium salt

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Stereoselective recognition of morphine enantiomers by μ-opioid receptor

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National science Review 2024年第3期11卷 183-191页

作者： Yibo Wang Van A.Ngo Xiaohui Wang laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of Sciences Advanced Computing for Life sciences and engineering Group Science Engagement Section National Center for Computational Sciences Oak Ridge National Lab School of Applied Chemistry and engineering University of Science and Technology of China Beijing National laboratory for Molecular sciences

Stereospecific recognition of chiral molecules plays a crucial role in biological systems. The μ-opioid receptor（MOR） exhibits binding affinity towards（-）-morphine, a well-established gold standard in pain management, while it shows minimal binding affinity for the（+）-morphine enantiomer, resulting in a lack of analgesic activity. Understanding how MOR stereoselectively recognizes morphine enantiomers has remained a puzzle in neuroscience and pharmacology for over half-a-century due to the lack of direct observation techniques. To unravel this mystery, we constructed the binding and unbinding processes of morphine enantiomers with MOR via molecular dynamics simulations to investigate the thermodynamics and kinetics governing MOR's stereoselective recognition of morphine enantiomers. Our findings reveal that the binding of（-）-morphine stabilizes MOR in its activated state, exhibiting a deep energy well and a prolonged residence time. In contrast,（+）-morphine fails to sustain the activation state of ***, the results suggest that specific residues, namely D1142.50and D1473.32, are deprotonated in the active state of MOR bound to（-）-morphine. This work highlights that the selectivity in molecular recognition goes beyond binding affinities, extending into the realm of residence time.

关键词： stereoselective recognition thermodynamics and kinetics residence time morphine enantiomers μ-opioid receptor

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CONVERGENCE ANALYSIS OF SOME FINITE ELEMENT PARALLEL ALGORITHMS FOR THE STATIONARY INCOMPRESSIBLE MHD EQUATIONS

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Journal of computational Mathematics 2024年第1期42卷 49-70页

作者： Xiaojing Dong Yinnian He Hunan Key laboratory for Computation and Simulation in science and engineering Key Laboratory of Intelligent Computing&Information Processing of Ministry of EducationSchool of Mathematics and Computational ScienceXiangtan UniversityXiangtan 411105China Institute of Applied Physics and computational Mathematics Beijing 100088China School of Mathematics and Statistics Xi'an Jiaotong UniversityXi'an 710049China

By combination of iteration methods with the partition of unity method(PUM),some finite element parallel algorithms for the stationary incompressible magnetohydrodynamics(MHD)with different physical parameters are presented and *** algorithms are highly *** first,a global solution is obtained on a coarse grid for all approaches by one of the iteration *** parallelized residual schemes,local corrected solutions are calculated on finer meshes with overlapping *** subdomains can be achieved flexibly by a class of *** proposed algorithm is proved to be uniformly stable and ***,one numerical example is presented to confirm the theoretical findings.

关键词： Partition of unity method Local and parallel algorithm Finite element method Iteration methods Magnetohydrodynamics

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