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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

Local chemical ordering and its impact on radiation damage behavior of multi-principal element alloys

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Journal of Materials Science & Technology 2023年第4期135卷 13-25页

作者： Leqing Liu Xiongjun Liu Qing Du Hui Wang Yuan Wu Suihe Jiang Zhaoping Lu Beijing Advanced Innovation Center for Materials Genome Engineering State Key Laboratory for Advanced Metals and MaterialsUniversity of Science and Technology BeijingBeijing 100083China

Multi-principal element alloys(MPEAs)have attracted much attention as future nuclear materials due to their extraordinary radiation *** this work,we have elucidated the development of local chemical orderings(LCOs)and their influences on radiation damage behavior in the typical CrFeNi MPEA by hybrid-molecular dynamics and Monte Carlo *** was found that considerable LCOs consist-ing of the Cr-Cr and Ni-Fe short-range orders existed in the ordered configuration with optimized system *** modeling the accumulation cascades up to 1000 recoils,we revealed that the size of de-fect clusters and dislocation loops is smaller in the ordered configuration than those in the random one,although the former formed more Frenkel pairs(i.e.,self-interstitials and vacancies).In addition,the dis-tribution of dislocation loops is relatively more dispersed in the ordered configuration,and the stair-rod dislocations related to irradiation swelling are also smaller,implying that the existence of LCOs is con-ducive to enhancing radiation damage *** understand the underlying mechanism,the effects of LCOs on the formation and evolution of defects and radiation resistance were discussed from the aspects of atomic bonding,migration path,and energy of defect diffusion,which provides theoretical guidance for the design of MPEAs with enhanced radiation resistance.

关键词： Multi-principal element alloys Local chemical ordering radiation damage Dislocation evolution Molecular dynamics simulation

Variation of radiation damage with Irradiation Temperature and Dose in CLAM Steel

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Plasma Science and Technology 2012年第7期14卷 629-631页

作者：郑永男黄群英彭蕾左翼范平周冬梅袁大庆吴宜灿朱升云 China Institute of Atomic Energy Institute of Plasma Physics Chinese Academy of Sciences

The dependences of radiation induced defects on irradiation temperature up to 700℃ at 15 dpa and on irradiation dose up to 85 dpa at room temperature have been investigated by the heavy ion irradiation and the positron annihilation lifetime spectroscopy for the CLAM. A void size peak is observed at -500℃ where the vacancy cluster contains 9 vacancies and has an average diameter of 0.59 nm. The size of the vacancy clusters increases with the increase of irradiation dose at room temperature, and the vacancy cluster at 85 dpa consists of 9 vacancies and reaches a size of 0.60 nm in diameter. The absolute values of the void size at the peak and the increase of void size with dose in the CLAM steel are negligible compared to those of the normal stainless steels, indicating that the CLAM steel has good radiation resistant property.

关键词： radiation damage CLAM steel heavy ion irradiation simulation positron lifetime

Annealing behavior of radiation damage in JFET-input operational amplifiers

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Journal of Semiconductors 2009年第5期30卷 60-64页

作者：郑玉展陆妩任迪远王义元郭旗余学锋 Xinjiang Technical Institute of Physics and Chemistry Chinese Academy of Sciences Graduate University of Chinese Academy of Sciences

The elevated and room temperature annealing behavior of radiation damage in JFET-input operational amplifiers （op-amps） were investigated. High- and low-dose-rate irradiation results show that one of the JFET-input op-amps studied in this paper exhibits enhanced low-dose-rate sensitivity and the other shows time-dependent effect. The offset voltage of both op-amps increases during long-term annealing at room temperature. However, the offset voltage decreases at elevated temperature. The dramatic difference in annealing behavior at room and elevated temperatures indicates the migration behavior of radiation-induced species at elevated and room temperatures. This provides useful information to understand the degradation and annealing mechanisms in JFET-input op-amps under total ionizing radiation. Moreover, the annealing of oxide trapped charges should be taken into consideration, when using elevated temperature methods to evaluate low-dose-rate damage.

关键词： JFET-input operational amplifiers dose rate radiation damage annealing behavior

Quantification of radiation damage in natural and synthetic zircon by Raman spectroscopy:application to low-temperature thermochronology

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Acta Geochimica 2023年第4期42卷 673-688页

作者： Ke Su Shao-Bing Zhang John MHanchar Zhen-Xin Li Fang-Yuan Sun Ting Liang Xiao-Ying Gao CAS Key Laboratory of Crust-Mantle Materials and Environments School of Earth and Space SciencesUniversity of Science and Technology of ChinaHefei 230026China Center of Excellence for Comparative Planetology Chinese Academy of Sciences(CAS)Hefei 230026China Frontiers Science Center for Planetary Exploration and Emerging Technologies University of Science and Technology of ChinaHefei 230026China Department of Earth Sciences Memorial University of NewfoundlandSt John’sNL A1B 3X5Canada

Due to its ubiquitous occurrence in igneous,metamorphic,and sedimentary rocks and its wide application in geochronology and geochemistry,zircon has become the most widely used accessory mineral in the geological ***,the decay of U and Th causes radiation damage to the zircon structure,resulting in various degrees of metamictization,which can affect the accuracy of U–Pb dates and Hf and O isotope *** the degree of zircon radiation damage can be quantified,the influence on geochemical analyses can be evaluated,and the results can be corrected more *** this paper,synthetic and natural zircon crystals with different crystallization ages were selected for Raman spectroscopy analysis,cathodoluminescence imaging,and determination of the U and Th *** results show that Raman FWHM(full width at half bandmaximum)and Raman shift correlate with alpha dose(Da)ofzirconsfollowingtheseequations,FWHM=44.36(±2.32)×[1-exp(-2.74×Da)]-+1.7(±0.19),Raman Shift=-6.53×Da+*** of synthetic zircon crystals shows that doped REEs(rare earth elements and P)can also lead to an increase in the ***,this effect can be ignored for natural zircon samples with REE contents at a normal level of hundreds to a few thousand *** FWHM and Raman shift can be used as proxies to measure the degree of zircon radiation *** the updated equations to calculate the latest age when zircon began to accumulate radiation damage,a more accurate and more meaningful“radiation damage age”can be obtained.

关键词： Zircon radiation damage Raman spectroscopy FWHM(full width at half-maximum) Raman shift Raman isochron age

A comparison of ionizing radiation damage in CMOS devices from ^(60)Co gamma rays,electrons and protons

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Chinese Physics C 2009年第6期33卷 436-439页

作者：何宝平姚志斌张凤祁 Northwest Institute of Nuclear Technology

radiation hardened CC4007RH and non-radiation hardened CC4011 devices were irradiated using ^60Co gamma rays, 1 MeV electrons and 1-9 MeV protons to compare the ionizing radiation damage of the gamma rays with the charged particles. For all devices examined, with experimental uncertainty, the radiation induced threshold voltage shifts （△Vth） generated by ^60Co gamma rays are equal to that of 1 MeV electron and 1-7 MeV proton radiation under 0 gate bias condition. Under 5 V gate bias condition, the distinction of threshold voltage shifts （△Vth） generated by ^60Co gamma rays and 1 MeV electrons irradiation are not large, and the radiation damage for protons energy the proton has, the less serious below 9 MeV is always less than the radiation damage becomes. that of ^60Co gamma rays. The lower

关键词： gamma rays electrons protons radiation damage

Assessment of radiation damage to the Structural Material of EAST Tokamak

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Plasma Science and Technology 2005年第4期7卷 2985-2988页

作者：陈义学吴宜灿 Institute of Plasma Physics Chinese Academy of Sciences Hefei 230031China Association FZK-EuratomForschungszentrum KarlsruheInstitut für Reaktorsicherheit76021 KarlsruheGermany Institute of Plasma Physics Chinese Academy of Sciences Hefei 230031China

radiation damage to structural material of fusion facilities is of high concern for safety. The superconducting tokamak EAST will conduct D-D plasma experiments with the neutron production of 10^15 neutrons per second. To evaluate the material radiation damage a programme system has been devised with the Monte Carlo transport code MCNP-4C, the inventory code FISPACT99, a specific interface, and the fusion evaluated nuclear data library FENDL-2. The key nuclear responses, i.e. fast neutron flux, displacement per atom, and the helium and hydrogen production, are calculated for the structural material SS-316L of the first wall, and the vacuum vessel, using this programme. The results demonstrate that the radiation damage to the structural material is so little that it will not lead to any significant change of material properties according to the reference design. This indicates that there is a large potential space for EAST to test advanced operation regime from the viewpoint of structural material safety.

关键词： radiation damage Monte Carlo method tokamak EAST

Computer Simulation of Helium Effects in Plutonium During the Aging Process of Self-radiation damage

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Communications in Computational Physics 2012年第4期11卷 1205-1225页

作者： Bingyun Ao Piheng Chen Peng Shi Xiaolin Wang Wangyu Hu Liang Wang National Key Laboratory for Surface Physics and Chemistry MianyangSichuan 621907China Department of Applied Physics Hunan UniversityChangsha 410082China

Due to a radioactive decay Pu is vulnerable to *** behavior of He in Pu is the foundation for understanding Pu self-radiation damage *** dynamics technique is performed to investigate the behavior of defects,the interaction between He and defects,the processes of initial nucleation and growth of He bubble and the dependence of He bubble on the macroscopical properties of *** embedded atom method,Morse pair potential and the Lennard-Jones pair potential are used for describing the interactions of Pu-Pu,Pu-He and He-He,*** main calculated results show that He atoms can combine with vacancies to form Hevacancy cluster(i.e.,the precursor of He bubble)during the process of self-radiation as a result of high binding energy of an interstitial He atom to vacancy;He bubble’s growth can be dominated by the mechanism of punching out of dislocation loop;the swelling induced by He bubble is very small;grain boundaries give rise to an energetically more favorable zone for the interstitial He atom and self-interstitial atom accumulation than for vacancy accumulation;the process of He release can be identified as the formation of release channel induced by the cracking of He bubble and surface structure.

关键词： Plutonium radiation damage helium effect molecular dynamics crystal defect

Observation of radiation damage of Energetic Heavy Ions Impacts on MoS Surface by Scanning Tunneling Microscopy

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Science China Mathematics 1993年第6期36卷 715-719页

作者：翟鹏济吕峰唐孝威魏骏贺节商广义姚骏恩 Institute of High Energy Physics Academia Sinica Beijing 100080 PRC Beijing Laboratory of Electron Microscopy Academia Sinica Beijing 100080 PRC

Natural MoS_2 surface bombarded by Au ions with 13.4 MeV/nucleon was investigated using scanning tunneling microscope (STM) in ambient air. Rather high ion doses 1×10^(13) cm^(-2) were used in order to have more chances to get damaged images. Not only atomic structures of the original surface, but also arrangements on the elevated regions even at the bottom of the craters are clearly shown in the STM images. In general, there is a one-to-one correlation between the number of ion impacts and the number of craters.

关键词： scanning tunneling microscopy energetic heavy ions radiation damage MoS_2