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Properties of radiation defects and threshold energy of displacement in zirconium hydride obtained by new deep-learning potential

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Chinese Physics B 2024年第7期33卷 456-465页

作者：王玺唐孟蒋明璇陈阳春刘智骁邓辉球 School of Physics and Electronics Hunan UniversityChangsha 410082China College of Materials science and Engineering Hunan UniversityChangsha 410082China

Zirconium hydride(ZrH_(2)) is an ideal neutron moderator material. However, radiation effect significantly changes its properties, which affect its behavior and the lifespan of the reactor. The threshold energy of displacement is an important quantity of the number of radiation defects produced, which helps us to predict the evolution of radiation defects in ZrH_(2).Molecular dynamics(MD) and ab initio molecular dynamics(AIMD) are two main methods of calculating the threshold energy of displacement. The MD simulations with empirical potentials often cannot accurately depict the transitional states that lattice atoms must surpass to reach an interstitial state. Additionally, the AIMD method is unable to perform largescale calculation, which poses a computational challenge beyond the simulation range of density functional theory. Machine learning potentials are renowned for their high accuracy and efficiency, making them an increasingly preferred choice for molecular dynamics simulations. In this work, we develop an accurate potential energy model for the ZrH_(2) system by using the deep-potential(DP) method. The DP model has a high degree of agreement with first-principles calculations for the typical defect energy and mechanical properties of the ZrH_(2) system, including the basic bulk properties, formation energy of point defects, as well as diffusion behavior of hydrogen and zirconium. By integrating the DP model with Ziegler–Biersack–Littmark(ZBL) potential, we can predict the threshold energy of displacement of zirconium and hydrogen in ε-ZrH_(2).

关键词： zirconium hydride deep learning potential radiation defects molecular dynamics threshold energy of displacement

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Coupling of quasi-localized and phonon modes in glasses at low frequency

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Chinese Physics B 2024年第5期33卷 564-571页

作者：段军蔡松林丁淦戴兰宏蒋敏强 State Key Laboratory of Nonlinear Mechanics Institute of MechanicsChinese Academy of SciencesBeijing 100190China School of Engineering science University of Chinese Academy of SciencesBeijing 101408China

Boson peak of glasses,a THz vibrational excess compared to Debye squared-frequency law,remains mysterious in condensed-matter physics and material *** appears in many different kinds of glassy matters and is also argued to exist in damped crystals.A consensus is that boson peak originates from the coupling of the(quasi)-localized non-phonon modes and the plane-wave-like phonon modes,but the coupling behavior is still not fully *** this paper,by modulating the content of localized modes and the frequencies of phonon modes,the coupling is clearly reflected in the localization and anharmonicity of low-frequency vibrational *** coupling enhances with increasing cooling rate and sample *** finite sample size,phonon modes do not fully intrude into the low frequency to form a dense spectrum and they are not sufficiently coupled to the localized modes,thus there is no Debye level and boson peak is *** suggestion remains valid in the presence of thermal motions induced by temperature,even though the anharmonicity comes into *** results point to the coupling of quasi-localized and phonon modes and its relation to the boson peak.

关键词： metallic glasses low-frequency vibrational modes plane wave boson peak

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Gate-field control of valley polarization in valleytronics

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Chinese Physics B 2024年第6期33卷 2-12页

作者：张婷婷韩依琳张闰午余智明 Institute of Physics Chinese Academy of SciencesBeijing 100190China Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement Beijing Key Laboratory of Nanophotonics&Ultrafine Optoelectronic Systemsand School of PhysicsBeijing Institute of TechnologyBeijing 100081China

Valleytronics materials are a kind of special semiconductors which can host multiple symmetry-connected and wellseparated electron or hole pockets in the Brillouin zone when the system is slightly n or p doped. Since the low-energy particles residing in these pockets generally are not easily scattered to each other by small perturbations, they are endowed with an additional valley degree of freedom. Analogous to spin, the valley freedom can be used to process information,leading to the concept of valleytronics. The prerequisite for valleytronics is the generation of valley polarization. Thus,a focus in this field is achieving the electric generation of valley polarization, especially the static generation by the gate electric field alone. In this work, we briefly review the latest progress in this research direction, focusing on the concepts of the couplings between valley and layer, i.e., the valley–layer coupling which permits the gate-field control of the valley polarization, the couplings between valley, layer, and spin in magnetic systems, the physical properties, the novel designing schemes for electronic devices, and the material realizations of the gate-controlled valleytronics materials.

关键词： band structure electronic transport optical properties spintronics

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Atomistic understanding of capacity loss in LiNiO_(2)for high-nickel Li-ion batteries:First-principles study

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Chinese Physics B 2024年第5期33卷 625-629页

作者：彭率陈丽娟何长春杨小宝 School of Physics and Optoelectronics South China University of TechnologyGuangzhou 510000China Center of Excellence for Advanced Materials Dongguan 523808China

Combining the first-principles calculations and structural enumeration with recognition,the delithiation process of LiNiO_(2)is investigated,where various supercell shapes are considered in order to obtain the formation energy of Li_(x)NiO_(2).Meanwhile,the voltage profile is simulated and the ordered phases of lithium vacancies corresponding to concentrations of 1/4,2/5,3/7,1/2,2/3,3/4,5/6,and 6/7 are *** understand the capacity decay in the experiment during the charge/discharge cycles,deoxygenation and Li/Ni antisite defects are calculated,revealing that the chains of oxygen vacancies will be energetically *** can be inferred that in the absence of oxygen atom in high delithiate state,the diffusion of Ni atoms is facilitated and the formation of Li/Ni antisite is induced.

关键词： Li-ion battery ground state formation energy oxygen vacancy Li/Ni antisite

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Prediction for permeability index of blast furnace based on VMD-PSO-BP model

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Journal of Iron and Steel Research International 2024年第3期31卷 573-583页

作者： Xiao-jie Liu Yu-jie Zhang Xin Li Zhi-feng Zhang Hong-yang Li Ran Liu Shu-jun Chen School of Metallurgy and Energy North China University of Science and TechnologyTangshan 063210HebeiChina Chengde Branch HBIS Group Co.Ltd.Chengde 067000HebeiChina

The permeability index is one of the important production indicators to monitor the operation of blast *** is crucial to grasp the trends of changes in the new permeability index in *** the complex vibration spectrum of the permeability index,a prediction model of the permeability index based on the VMD-PSO-BP(variational mode decomposition-particle swarm optimization-back propagation)method was ***,the key factors that affect the permeability index of blast furnace were studied from multiple ***,the permeability index was divided into multiple sub-modes based on the difference of frequency bands by the VMD algorithm,and a PSO-BP prediction model was established for each ***,the prediction results of each sub-mode were summed to obtain the final *** results show that the composite prediction accuracy by using the VMD algorithm is 3%higher than that of the traditional prediction method,which has better applicability.

关键词： Big data-Blast furnace Air permeability Variational mode decomposition Particle swarm optimization Back propagation Model prediction

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Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy

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Chinese Physics B 2024年第3期33卷 530-535页

作者：赵永鹏豆艳坤贺新福曹晗王林枫邓辉球杨文 Reactor Engineering Technology Research Division China Institute of Atomic EnergyBeijing 102413China School of Physics and Electronics Hunan UniversityChangsha 410082China

The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy(CSA)was studied using a molecular dynamics *** have performed displacement cascade simulations to explore the generation and evolution behavior of irradiation *** results demonstrate that the defect accumulation and agglomeration in TiVTa CSA are significantly suppressed compared to pure *** peak value of Frenkel pairs during cascade collisions in TiVTa CSA is much higher than that in pure V due to the lower formation energy of point ***,the longer lifetime of the thermal spike relaxation and slow energy dissipation capability of TiVTa CSA can facilitate the recombination of point *** defect agglomeration rate in TiVTa CSA is much lower due to the lower binding energy of interstitial clusters and reduced interstitial ***,the occurrence probability of dislocation loops in TiVTa CSA is lower than that in pure *** reduction in primary radiation damage may enhance the radiation resistance of TiVTa CSA,and the improved radiation tolerance is primarily attributed to the relaxation stage and long-term defect evolution rather than the ballistic *** results can provide fundamental insights into irradiation-induced defects evolution in refractory CSAs.

关键词： concentrated solid-solution alloy primary radiation damage molecular dynamics simulation

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Temporal assembly patterns of microbial communities in three parallel bioreactors treating low-concentration coking wastewater with differing carbon source concentrations

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Journal of Environmental sciences 2024年第3期137卷 455-468页

作者： Weijia Li Yu Xia Na Li Jie Chang Jing Liu Pei Wang Xuwen He School of Chemical and Environmental Engineering China University of Mining and Technology-BeijingBeijing 100083China

Carbon source is an important factor of biological treatment systems, the effects of which on their temporal community assembly patterns are not sufficiently understood *** this study, the temporal dynamics and driving mechanisms of the communities in three parallel bioreactors for low-concentration coking wastewater(CWW) treatment with differing carbon source concentrations(S0 with no glucose addition, S1 with 200 mg/L glucose addition and S2 with 400 mg/L glucose addition) were comprehensively studied. Highthroughput sequencing and bioinformatics analyses including network analysis and Infer Community Assembly Mechanisms by Phylogenetic bin-based null model(iCAMP) were used. The communities of three systems showed turnover rates of 0.0029~0.0034 every 15days. Network analysis results showed that the S0 network showed higher positive correlation proportion(71.43%) and clustering coefficient(0.33), suggesting that carbon source shortage in S0 promoted interactions and cooperation of microbes. The neutral community model analysis showed that the immigration rate increased from 0.5247 in S0 to 0.6478in S2. The iCAMP analysis results showed that drift(45.89%) and homogeneous selection(31.68%) dominated in driving the assembly of all the investigated microbial *** contribution of homogeneous selection increased with the increase of carbon source concentrations, from 27.92% in S0 to 36.08% in S2. The OTUs participating in aerobic respiration and tricarboxylic acid(TCA) cycle were abundant among the bins mainly affected by deterministic processes, while those related to the metabolism of refractory organic pollutants in CWW such as alkanes, benzenes and phenols were abundant in the bins dominated by stochastic processes.

关键词： Coking wastewater treatment Temporal dynamics Network analysis Deterministic processes Stochastic processes

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Gas film/regenerative composite cooling characteristics of the liquid oxygen/liquid methane (LOX/LCH4) rocket engine

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Journal of Zhejiang University-science A(Applied Physics & Engineering) 2024年第8期25卷 631-649页

作者： Xinlin LIU Jun SUN Zhuohang JIANG Qinglian LI Peng CHENG Jie SONG science and Technology on Scramjet Laboratory College of Aerospace Science and EngineeringNational University of Defense TechnologyChangsha 410073China

The thermal protection of rocket engines is a crucial aspect of rocket engine *** this paper,the gas film/regenerative composite cooling of the liquid oxygen/liquid methane(LOX/LCH4)rocket engine thrust chamber was investigated.A gas film/regenerative composite cooling model was developed based on the Grisson gas film cooling efficiency formula and the one-dimensional regenerative cooling *** accuracy of the model was validated through experiments conducted on a 6 kg/s level gas film/regenerative composite cooling thrust ***,key parameters related to heat transfer performance were *** results demonstrate that the model is sufficiently accurate to be used as a preliminary design *** temperature rise error of the coolant,when compared with the experimental results,was found to be less than 10%.Although the pressure drop error is relatively large,the calculated results still provide valuable guidance for heat transfer *** addition,the performance of composite cooling is observed to be superior to regenerative *** the gas film flow rate results in higher cooling efficiency and a lower gas-side wall ***,the position at which the gas film is introduced greatly impacts the cooling *** optimal introduction position for the gas film is determined when the film is introduced from a single row of *** optimal introduction position results in a more uniform wall temperature distribution and reduces the peak ***,it is observed that a double row of holes,when compared to a single row of holes,enhances the cooling effect in the superposition area of the gas film and further lowers the gas-side wall *** results provide a basis for the design of gas film/regenerative composite cooling systems.

关键词： Liquid oxygen/liquid methane(LOX/LCH4)rocket engine Gas film cooling Regenerative cooling Heat transfer characteristics

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High-stability double-layer polymer-inorganic composite electrolyte fabricated through ultraviolet curing process for solid-state lithium metal batteries

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Frontiers of Materials science 2024年第2期18卷 117-128页

作者： Xinghua Liang Pengcheng Shen Lingxiao Lan Yunmei Qin Ge Yan Meihong Huang Xuanan Lu Qiankun Hun Yujiang Wang Jixuan Wang Guangxi Key Laboratory of Automobile Components and Vehicle Technology Guangxi University of Science&TechnologyLiuzhou 545006China Guangxi Automobile Group Co. Ltd.Liuzhou 545006China School of Automotive Engineering Guangdong Polytechnic of Industry and CommerceGuangzhou 510510China

Electrolyte interface resistance and low ionic conductivity are essential issues for commercializing solid-state lithium metal batteries(SSLMBs).This work details the fabrication of a double-layer solid composite electrolyte(DLSCE)for *** composite comprises poly(vinylidene fluoride-co-hexafluoropropylene)(PVDF-HFP)and poly(methyl methacrylate)(PMMA)combined with 10 wt.%of Li_(6.4)La_(3)Zr_(1.4)Ta_(0.6)O_(12)(LLZTO),synthesized through an ultraviolet curing *** ionic conductivity of the DLSCE(2.6×10^(-4) S·cm^(-1))at room temperature is the high lithium-ion transference number(0.57),and the tensile strength is 17.8 *** this DLSCE was assembled,the resulted LFP/DLSCE/Li battery exhibited excellent rate performance,with the discharge specific capacities of 162.4,146.9,93.6,and 64.0 mA·h·g^(-1) at 0.1,0.2,0.5,and 1 C,***,the DLScE demonstrates remarkable stability with lithium metal batteries,facilitating the stable operation of a Li/Li symmetric battery for over 200 h at both 0.1 and 0.2 mA-cm^(-2).Notably,the formation of lithium dendrites is also effectively inhibited during *** work provides a novel design strategy and preparation method for solid composite electrolytes.

关键词： electrochemicalreliability lithium metal battery lithium-ion transference number double-layer solid composite electrolyte

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Atomistic mechanism of high ionic conductivity in lithium ytterbium-based halide solid electrolytes:A first-principles study

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Journal of Rare Earths 2024年第1期42卷 155-162,I0006页

作者： Limin Wang Wei Xiao Lu Sun Rong Yang Jinqiu Yu Ligen Wang State Key Laboratory of Nonferrous Metals and Processes China GRINM Group Co.Ltd.Beijing100088China GRIMAT Engineering Institute Co. Ltd.Beijing101407China General Research Institute for Nonferrous Metals Beijing100088China China Automotive Battery Research Institute Co. Ltd.Beijing101407China Rare Earth Functional Materials(Xiong'an)Innovation Center Co. Ltd.Xiong'an071700China

As the next generation of commercial automotive power batteries begins replacing liquid lithium batteries,many look towards all-solid-state batteries to pioneer the ***-so lid-state batteries have attracted the attention of countless researchers around the world because of their high safety and high energy *** recent times,halide solid-state electrolytes have become a research hotspot within solid-state electrolytes because of their potentially superior *** this paper,in the framework of DFT,we investigated the atomic mechanisms of improving the ionic conductivity and stability of Li_(3)YbCl_(6).Our calculations show that both trigonal and orthorhombic Li_(3)YbCl_(6) exhibit wide electrochemical windows and metastable properties(100 meV/atom>Ehull>0 meV/atom).However,the orthorhombic Li_(3)YbCl_(6) can be stabilized at high temperatures by taking the vibrational entropy into account,which is supported by the experimental ***,it is expected that because of the Yb/Li synergistic interactions that,due to their strong mutual coulomb repulsion,influence the Li^(+)transport behavior,the orthorhombic Li_(3)YbCl_(6) might have superior ionic conductivities with appropriate Li+migration paths determined by the Yb^(3+) ***,higher ionic conductivities can be obtained by regulating the random distribution of Li^(+) *** Li^(+)-deficiency can also largely increase the ionic conductivity by invoking *** study helps gain a deeper understanding of the laws that govern ionic conductivities and stabilities and provides a certain theoretical reference for the experimental development and design of halide solid-state electrolytes.

关键词： Halide solid-state electrolytes Phase stability Ionic conductivity First-principles calculations Rare earths

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