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Semi-hydro-equivalent design and performance extrapolation between 100 kJ-scale and NIF-scale indirect drive implosion

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Matter and Radiation at Extremes 2024年第1期9卷 25-34页

作者： Huasen Zhang Dongguo Kang Changshu Wu Liang Hao Hao Shen Shiyang Zou Shaoping Zhu Yongkun Ding Laboratory of computational physics Institute of Applied Physics and Computational MathematicsBeijing 10088China Institute of Applied physics and computational Mathematics Beijing 10088China

Extrapolation of implosion performance between different laser energy scales is investigated for indirect drive through a semi-hydroequivalent *** radiation transport is non-hydro-equivalent,the peak radiation temperature of the hohlraum and the ablation velocity of the capsule ablator are not scale-invariant when the sizes of the hohlraum and the capsule are scale-varied.A semi-hydro-equivalent design method that keeps the implosion velocity V_(i),adiabat α_(F),and P_(L)/R_(hc)^(2) (where P_(L) is the laser power and R_(hc) is the hohlraum and capsule scale length)scale-invariant,is proposed to create hydrodynamically similar *** semi-hydro-equivalent design and the scaled implosion performance are investigated for the 100 kJ Laser Facility(100 kJ-scale)and the National Ignition Facility(NIF-scale)with about 2 MJ laser *** is found that the one-dimensional implosion performance is approximately hydro-equivalent when V_(i) and α_(F) are kept the *** to the non-hydro-equivalent radiation transport,the yield-over-clean without α-particle heating(YOC_(noα))is slightly lower at 100 kJ-scale than at NIF-scale for the same scaled radiation asymmetry or the same initial perturbation of the hydrodynamic *** overall scaled two-dimensional implosion performance is slightly lower at 100 *** general Lawson criterion factor scales asχ_(noα) ^(2D)∼S^(1.06±0.04)(where S is the scale-variation factor)for the semi-hydro-equivalent implosion design with a moderate YOC_(noα).Our study indicates that χ_(noα)≈0.379 is the minimum requirement for the 100 kJ-scale implosion to demonstrate the ability to achieve marginal ignition at NIF-scale.

关键词： performance transport slightly

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INCOMPRESSIBLE LIMIT OF IDEAL MAGNETOHYDRODYNAMICS IN A DOMAIN WITH BOUNDARIES

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Acta Mathematica Scientia 2024年第4期44卷 1441-1465页

作者： Qiangchang JU Jiawei WANG Institute of Applied physics and computational Mathematics Beijing 100088China

We study the incompressible limit of classical solutions to compressible ideal magneto-hydrodynamics in a domain with a flat *** boundary condition is characteristic and the initial data is *** first establish the uniform existence of classical solutions with respect to the Mach ***,we prove that the solutions converge to the solution of the incompressible MHD *** particular,we obtain a stronger convergence result by using the dispersion of acoustic waves in the half space.

关键词： incompressible limit ideal MHD equations boundary condition general initial data

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Recent advances in protein conformation sampling by combining machine learning with molecular simulation

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Chinese physics B 2024年第3期33卷 80-87页

作者：唐一鸣杨中元姚逸飞周运谈圆王子超潘瞳熊瑞孙俊力韦广红 Department of physics State Key Laboratory of Surface Physicsand Key Laboratory for Computational Physical Sciences (Ministry of Education)Shanghai 200438China

The rapid advancement and broad application of machine learning(ML)have driven a groundbreaking revolution in computational *** of the most cutting-edge and important applications of ML is its integration with molecular simulations to improve the sampling efficiency of the vast conformational space of large *** review focuses on recent studies that utilize ML-based techniques in the exploration of protein conformational *** first highlight the recent development of ML-aided enhanced sampling methods,including heuristic algorithms and neural networks that are designed to refine the selection of reaction coordinates for the construction of bias potential,or facilitate the exploration of the unsampled region of the energy ***,we review the development of autoencoder based methods that combine molecular simulations and deep learning to expand the search for protein ***,we discuss the cutting-edge methodologies for the one-shot generation of protein conformations with precise Boltzmann ***,this review demonstrates the promising potential of machine learning in revolutionizing our insight into the complex conformational ensembles of proteins.

关键词： machine learning molecular simulation protein conformational space enhanced sampling

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Digital signal acquisition system for complex nuclear reaction experiments

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Nuclear Science and Techniques 2024年第1期35卷 124-133页

作者： Wei-Liang Pu Yan-Lin Ye Jian-Ling Lou Jia-Hao Chen School of physics and State Key Laboratory of Nuclear physics and Technology Peking UniversityBeijing 100871China Institute of Applied physics and computational Mathematics Beijing 100094China

A digital data-acquisition system based on XIA LLC products was used in a complex nuclear reaction experiment using radioactive ion beams.A flexible trigger system based on a field-programmable gate array(FPGA)parametrization was developed to adapt to different experimental sizes.A user-friendly interface was implemented,which allows converting script language expressions into FPGA internal control *** proposed digital system can be combined with a conventional analog data acquisition system to provide more *** performance of the combined system was veri-fied using experimental data.

关键词： Digital signal acquisition system Trigger Programmable logic Timestamp

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A Composite Ansatz for Calculation of Dynamical Structure Factor

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Chinese physics Letters 2024年第1期41卷 92-103页

作者：张玉佩莫崇杰张平康炜 HEDPS Center for Applied Physics and Technologyand School of PhysicsPeking UniversityBeijing 100871China Beijing computational Science Research Center Beijing 100193China Institute of Applied physics and computational Mathematics Beijing 100088China HEDPS Center for Applied Physics and Technologyand College of EngineeringPeking UniversityBeijing 100871China

We propose an ansatz without adjustable parameters for the calculation of a dynamical structure *** ansatz combines the quasi-particle Green’s function,especially the contribution from the renormalization factor,and the exchange-correlation kernel from time-dependent density functional theory together,verified for typical metals and semiconductors from a plasmon excitation regime to the Compton scattering *** has the capability to reconcile both small-angle and large-angle inelastic x-ray scattering(IXS)signals with muchimproved accuracy,which can be used as the theoretical base model,in inversely inferring electronic structures of condensed matter from IXS experimental signals *** may also be used to diagnose thermal parameters,such as temperature and density,of dense plasmas in x-ray Thomson scattering experiments.

关键词： excitation inverse verified

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A deep learning interatomic potential suitable for simulating radiation damage in bulk tungsten

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Tungsten 2024年第2期6卷 304-322页

作者： Chang-Jie Ding Ya-Wei Lei Xiao-Yang Wang Xiao-Lin Li Xiang-Yan Li Yan-Ge Zhang Yi-Chun Xu Chang-Song Liu Xue-Bang Wu Key Laboratory of Materials physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island University of Science and Technology of ChinaHefei 230026China Laboratory of computational physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1/2 loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 128 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.

关键词： Machine learning Deep learning Interatomic potential Radiation damage Tungsten

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Influences of chemical reactions on polysulfide reduction reaction process on promotor surface in Li-S batteries

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Nano Research 2024年第4期17卷 2712-2718页

作者： Yufeng Luo Zhenhan Fang Zixin Hong Shaorong Duan Haitao Liu Hengcai Wu Qunqing Li Yuegang Zhang Shoushan Fan Wenhui Duan Jiaping Wang Tsinghua-Foxconn Nanotechnology Research Center Tsinghua UniversityBeijing 100084China Department of physics Tsinghua UniversityBeijing 100084China Laboratory of computational physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Frontier Science Center for Quantum Information Tsinghua UniversityBeijing 100084China

Polar promotors have been proven effective in catalyzing the polysulfide(PS)reduction reaction(PSRR)process in lithium-sulfur(Li-S)***,the promotor surface tends to be poisoned due to the accumulation of insoluble discharging products of lithium disulfide(Li_(2)S_(2))and lithium sulfide(Li_(2)S)during Li-S battery ***,we investigate the detailed PSRR mechanism on the surface of manganese sulfides(MnS)as a representative promoter by performing in-situ Raman mapping *** catalytic ability of MnS enables thorough electrochemical reduction of PSs to Li_(2)S_(2) and Li_(2)S on the MnS *** generated Li_(2)S_(2) and Li_(2)S then adsorb the dissolved PSs via chemical reactions among sulfur species during the subsequent PSRR *** phenomenon mitigates promotor poisoning and continuously improves the reversible ***,the assembled Li-S cell demonstrates excellent electrochemical performance after introducing a conductive interlayer containing a thin piece of carbon nanotube film and MnS promotors.

关键词： promotors polysulfides chemical reactions catalytic ability in-situ Raman measurements

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

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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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Scaling laws governing the elastic properties of 3D graphenes

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Science China(Technological Sciences) 2024年第6期67卷 1748-1756页

作者： LI Ming LU Guo YU HaoDong LI MengLei ZHENG FaWei Centre for Quantum physics Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement(MOE)School of PhysicsBeijing Institute of TechnologyBeijing100081China Beijing Key Lab of Nanophotonics&Ultrafine Optoelectronic Systems School of PhysicsBeijing Institute of TechnologyBeijing100081China Laboratory of computational physics Institute of Applied Physics and Computational MathematicsBeijing100088China Department of physics Capital Normal UniversityBeijing100048China

In this study,we comprehensively investigated the scaling law for elastic properties of three-dimensional honeycomb-like graphenes(3D graphenes)using hybrid neural network potential-based molecular dynamics simulations and theoretical *** elastic constants were obtained as functions of honeycomb hole size,denoted by the graphene wall length *** five independent elastic constants in the large-L limit are proportional to L^(-1).The associated coefficients are combinations of elastic constants of two-dimensional ***-order terms including L^(-2)and L^(-3)emerge for finite L *** have three origins,the distorted areas close to the joint lines of 3D graphenes,the variation in solid angles between graphene plates,and the bending distortion of graphene ***,the chirality becomes essential with decreasing L because the joint line structures are different between the armchair and zigzag-type 3D *** findings provide insights into the elastic properties of graphene-based superstructures and can be used for further studies on graphene-based materials.

关键词： scaling law neural network elastic properties 3D graphene

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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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