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Crystallographic and Thermodynamic Insights into Preferential Hydride Precipitation Sites in Zr-2.5Nb Alloy
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-13 DOI: 10.1016/j.jnucmat.2025.155752
Haoyu Zhai , Xiaoqing Shang , Minglang Li , Hao Lin , Ling Li , Yibin Tang , Shengyi Zhong
{"title":"Crystallographic and Thermodynamic Insights into Preferential Hydride Precipitation Sites in Zr-2.5Nb Alloy","authors":"Haoyu Zhai ,&nbsp;Xiaoqing Shang ,&nbsp;Minglang Li ,&nbsp;Hao Lin ,&nbsp;Ling Li ,&nbsp;Yibin Tang ,&nbsp;Shengyi Zhong","doi":"10.1016/j.jnucmat.2025.155752","DOIUrl":"10.1016/j.jnucmat.2025.155752","url":null,"abstract":"<div><div>The Zr-2.5Nb alloy, widely used in nuclear applications, exhibits significant susceptibility to hydrogen-induced embrittlement due to hydride precipitation. This study investigates the preferential sites and mechanisms of hydride precipitation in Zr-2.5Nb alloys using electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM). Results show a predominance of intergranular hydrides, with grain boundaries (GBs) serving as the primary nucleation sites. Misorientation and GB energy exhibited a weak influence on intergranular hydride precipitation, while the interaction angle between basal planes and GBs (<span><math><msub><mi>α</mi><mrow><mi>G</mi><mi>B</mi><mo>−</mo><mi>B</mi><mi>P</mi></mrow></msub></math></span>) was found to determine hydride precipitation behavior. A modified thermodynamic model was developed to elucidate the interplay between GB energy, <span><math><msub><mi>α</mi><mrow><mi>G</mi><mi>B</mi><mo>−</mo><mi>B</mi><mi>P</mi></mrow></msub></math></span>, and hydride precipitation. Additionally, the lamellar β-Zr phase at GBs promotes hydride formation, which largely explains the weak correlation observed between misorientation and intergranular hydride precipitation. These findings provide insights into mitigating hydride-induced degradation in Zr alloys for enhanced performance in nuclear environments.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"609 ","pages":"Article 155752"},"PeriodicalIF":2.8,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study on the structure of Li2TiO3-Li4SiO4 tritium breeder and its performance under thermal cycle loading with compression pressure
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-13 DOI: 10.1016/j.jnucmat.2025.155726
Anjie Yang, Yifu Xu, Kaixuan Zhu, Qilai Zhou
{"title":"Study on the structure of Li2TiO3-Li4SiO4 tritium breeder and its performance under thermal cycle loading with compression pressure","authors":"Anjie Yang,&nbsp;Yifu Xu,&nbsp;Kaixuan Zhu,&nbsp;Qilai Zhou","doi":"10.1016/j.jnucmat.2025.155726","DOIUrl":"10.1016/j.jnucmat.2025.155726","url":null,"abstract":"<div><div>Li<sub>2</sub>TiO<sub>3</sub>-<em>x</em>Li<sub>4</sub>SiO<sub>4</sub> (<em>x</em> = 0.5, 1, 2) pebbles were fabricated to investigate the mechanisms of microstructure variation for the ceramic with different phase ratios. The structure stability of the pebbles under simulated working conditions in fusion reactors was examined. The crush load of Li<sub>2</sub>TiO<sub>3</sub>-<em>x</em>Li<sub>4</sub>SiO<sub>4</sub> (<em>x</em> = 2) pebbles reached 129.6 N. The ceramic with this phase ratio has a higher activation energy (<em>E</em><sub>a</sub>) for grain growth at high temperatures, which suppresses excessive grain growth. The synergetic effects of high temperature, thermal cycle loading, and compression pressure on the structure stability of pebbles were investigated. There was no significant change in the structure and mechanical properties of the pebbles after heating at a constant temperature under compression pressure. However, the strength of the pebbles deteriorated rapidly when exposed to thermal cycle loading with compression pressure. These results suggested that the simultaneous exposure to compression pressure and thermal cycle loading would accelerate the deterioration of the ceramic structure, which should attract more attention from the viewpoint of applying the pebbles in fusion reactors.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"609 ","pages":"Article 155726"},"PeriodicalIF":2.8,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143609930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Deep potential molecular dynamics simulation of local structure and properties of LiCl-KCl-CsCl-LaCl3 molten salt
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-12 DOI: 10.1016/j.jnucmat.2025.155749
Changzu Zhu, Jia Song, Yujiao Wang, Haofeng Luo, Yuncong Ding, Wentao Zhou, Yafei Wang
{"title":"Deep potential molecular dynamics simulation of local structure and properties of LiCl-KCl-CsCl-LaCl3 molten salt","authors":"Changzu Zhu,&nbsp;Jia Song,&nbsp;Yujiao Wang,&nbsp;Haofeng Luo,&nbsp;Yuncong Ding,&nbsp;Wentao Zhou,&nbsp;Yafei Wang","doi":"10.1016/j.jnucmat.2025.155749","DOIUrl":"10.1016/j.jnucmat.2025.155749","url":null,"abstract":"<div><div>LiCl-KCl-CsCl molten salt is regarded as an ideal electrolyte for the pyroprocessing of spent nuclear fuel due to the lower melting point compared to molten salts studied in the mainstream. In this work, the local structure and properties of LiCl-KCl-CsCl-LaCl<sub>3</sub> molten salts were systematically investigated over the temperature range of 573–813 K using deep potential molecular dynamics simulations. The short-range and intermediate-range ordering, along with the coordination environment of La<sup>3+</sup> and their dependence on temperature and LaCl<sub>3</sub> concentration, were analyzed based on radial distribution functions and structure factors. La<sup>3+</sup> predominantly exists as 6-coordinated clusters in the melt because of its low free energy. As temperature and LaCl<sub>3</sub> concentration rise, the short-range ordering of the melt decreases due to the weakened interactions between cations and Cl<sup>-</sup>, whereas the intermediate-range ordering exhibits an increasing trend. The variation in intermediate-range ordering is determined by both the Cl<sup>-</sup>-decorated La<sup>3+</sup> networks and the La-La networks. Moreover, a series of properties of LiCl-KCl-CsCl-LaCl<sub>3</sub> melts were evaluated, including the self-diffusion coefficient, viscosity, ionic conductivity, heat capacity, thermal expansion coefficient, and thermal conductivity. With the continuous La enrichment in the salt, LiCl-KCl-CsCl molten salt demonstrates excellent electrical conductivity and thermophysical properties, highlighting its advantages and potential as a superior alternative for LiCl-KCl molten salt in pyroprocessing.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"609 ","pages":"Article 155749"},"PeriodicalIF":2.8,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643137","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Identifying high-impact and high-uncertainty parameters in MiniFuel model predictions
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-11 DOI: 10.1016/j.jnucmat.2025.155745
Nicholas A. Meehan , Jacob P. Gorton , Nathan A. Capps , Nicholas R. Brown
{"title":"Identifying high-impact and high-uncertainty parameters in MiniFuel model predictions","authors":"Nicholas A. Meehan ,&nbsp;Jacob P. Gorton ,&nbsp;Nathan A. Capps ,&nbsp;Nicholas R. Brown","doi":"10.1016/j.jnucmat.2025.155745","DOIUrl":"10.1016/j.jnucmat.2025.155745","url":null,"abstract":"<div><div>The MiniFuel irradiation platform at Oak Ridge National Laboratory's High Flux Isotope Reactor (HFIR) is a flexible, high-throughput separate effects test capability. Finite element thermal models are relied upon to design MiniFuel experiments and to achieve experimental objectives. Recent reports show good agreement in the model prediction of target fuel temperatures, but as the capability of the experiments is extended to higher temperatures, the uncertainty in the model predictions must be quantified. To that end, high-impact, high-uncertainty parameters that contribute the most uncertainty to the model are identified. The uncertainty quantification was accomplished through a series of screening and sensitivity analyses. The first analysis utilizes the method of Morris to perform a computationally efficient preliminary screening that considers uncertainty in a large number of the model inputs. The most important parameters identified in the Morris screening study were then considered in a Sobol sensitivity analysis that more robustly ranks and quantifies the uncertainty associated with each parameter. From these analyses, it was determined that thermal contact conductance between components is the parameter that contributes the highest uncertainty. The estimated uncertainty of the MiniFuel model fuel temperature predictions is ±80 °C in the removable beryllium and ±40 °C in the vertical experiment facilities. The framework established by the series of sensitivity analyses presented herein could easily be adapted to fit the needs of accelerated fuel qualification processes.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"609 ","pages":"Article 155745"},"PeriodicalIF":2.8,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Short communication: Characterization of Mo-rich precipitates in δ-ferrite of thermally aged Mo-bearing cast austenitic stainless steel
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-11 DOI: 10.1016/j.jnucmat.2025.155747
Shoaib Mehboob , Hyun Joon Eom, Chaewon Jeong, Changheui Jang
{"title":"Short communication: Characterization of Mo-rich precipitates in δ-ferrite of thermally aged Mo-bearing cast austenitic stainless steel","authors":"Shoaib Mehboob ,&nbsp;Hyun Joon Eom,&nbsp;Chaewon Jeong,&nbsp;Changheui Jang","doi":"10.1016/j.jnucmat.2025.155747","DOIUrl":"10.1016/j.jnucmat.2025.155747","url":null,"abstract":"<div><div>Long-term operation of cast austenitic stainless steels (CASSs) at high temperatures in nuclear power plants results in embrittlement due to δ-ferrite hardening from nanoscale precipitates, with Mo addition further accelerating the embrittlement through enhanced spinodal decomposition and G-phase precipitation. Meanwhile, the formation of distinct Mo-rich precipitates in δ-ferrite during thermal aging are occasionally reported, but they were not clearly characterized. Here, we characterized the Mo-rich precipitates in δ-ferrite formed during thermal aging at 400 °C using high-resolution TEM images and electron diffraction patterns. Based on the detailed analysis, the Mo-rich precipitates were identified as hexagonal ω-phase.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"609 ","pages":"Article 155747"},"PeriodicalIF":2.8,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143619292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phase transformation and precipitation of Zr-Sn-Nb-Fe alloys at different cooling rates
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-11 DOI: 10.1016/j.jnucmat.2025.155742
Boran Tao , Dailin Zhong , Risheng Qiu , Zhongni Liao
{"title":"Phase transformation and precipitation of Zr-Sn-Nb-Fe alloys at different cooling rates","authors":"Boran Tao ,&nbsp;Dailin Zhong ,&nbsp;Risheng Qiu ,&nbsp;Zhongni Liao","doi":"10.1016/j.jnucmat.2025.155742","DOIUrl":"10.1016/j.jnucmat.2025.155742","url":null,"abstract":"<div><div>The phase transformation mechanisms and elemental precipitation behaviors in Zr−1.0Sn−1.0Nb−0.3Fe (N1) and Zr−1.0Sn−0.3Nb−0.3Fe (N2) alloys under varying cooling rates were systematically investigated. As the cooling rates decrease from water cooling (WC) to liquid nitrogen cooling (LNC), air cooling (AC), and finally furnace cooling (FC), the phase transformation progressively shifts from a non-diffusional martensitic mechanism to a diffusional mechanism, accompanied by increasing Nb and Fe segregation. Rapid cooling (WC) retains metastable (β+ω)-Zr phases with limited Fe enrichment. Intermediate cooling rates (LNC/AC) promote semi-diffusional transformations, leading to the formation of binary Zr-Fe precipitates (Zr<sub>2</sub>Fe, Zr<sub>3</sub>Fe). Slow furnace cooling (FC) allows for complete elemental diffusion, resulting in residual β-Zr and equilibrium Zr(Nb,Fe)<sub>2</sub> phases. Notably, Zr<sub>2</sub>Fe persists in the low-Nb N2 alloy under these conditions. Phase transformations and precipitate phases nucleate and grow along the low-index habit planes of the parent phase. In addition to the Burgers orientation relationship between α-Zr phase and β-Zr phase, the orientation relationships between Zr<sub>2</sub>Fe and Zr(Nb,Fe)<sub>2</sub> and the matrix, designated as <span><math><mrow><mo>&lt;</mo><mn>0001</mn><mo>&gt;</mo><mrow><mi>α</mi><mo>/</mo><mo>/</mo><mo>&lt;</mo><mn>001</mn><mo>&gt;</mo><mtext>Zr</mtext><mn>2</mn><mtext>Fe</mtext></mrow></mrow></math></span>, <span><math><mrow><mo>{</mo><mover><mrow><mn>1</mn></mrow><mo>‾</mo></mover><mn>100</mn><mo>}</mo><mrow><mi>α</mi><mo>/</mo><mo>/</mo><mo>{</mo><mn>110</mn><mo>}</mo><mtext>Zr</mtext><mn>2</mn><mtext>Fe</mtext></mrow></mrow></math></span> and <span><math><mrow><mo>&lt;</mo><mn>011</mn><mrow><mo>&gt;</mo><mi>β</mi><mo>/</mo><mo>/</mo><mo>&lt;</mo></mrow><mover><mrow><mn>2</mn></mrow><mo>‾</mo></mover><mrow><mn>110</mn><mo>&gt;</mo><mtext>Zr</mtext><mo>(</mo><mtext>Nb</mtext><mo>,</mo><mtext>Fe</mtext><mo>)</mo><mn>2</mn></mrow></mrow></math></span>, <span><math><mrow><mo>{</mo><mn>21</mn><mover><mrow><mn>1</mn></mrow><mo>‾</mo></mover><mrow><mo>}</mo><mi>β</mi><mo>/</mo><mo>/</mo><mo>{</mo><mn>0002</mn><mo>}</mo><mtext>Zr</mtext><mo>(</mo><mtext>Nb</mtext><mo>,</mo><mtext>Fe</mtext><mo>)</mo><mn>2</mn></mrow></mrow></math></span>, have also been characterized.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"608 ","pages":"Article 155742"},"PeriodicalIF":2.8,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chemical interaction and compatibility of uranium mononitride and alumina forming austenitic stainless steel
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-11 DOI: 10.1016/j.jnucmat.2025.155748
Andre Broussard , Dong Zhao , Kevin Yan , Bruce A. Pint , Jiheon Jun , Erofili Kardoulaki , Jie Lian
{"title":"Chemical interaction and compatibility of uranium mononitride and alumina forming austenitic stainless steel","authors":"Andre Broussard ,&nbsp;Dong Zhao ,&nbsp;Kevin Yan ,&nbsp;Bruce A. Pint ,&nbsp;Jiheon Jun ,&nbsp;Erofili Kardoulaki ,&nbsp;Jie Lian","doi":"10.1016/j.jnucmat.2025.155748","DOIUrl":"10.1016/j.jnucmat.2025.155748","url":null,"abstract":"<div><div>Uranium mononitride (UN) and alumina forming austenitic (AFA) stainless steel are a potential fuel-cladding combination for the lead-cooled fast reactor (LFR). Chemical compatibility between UN and AFA steel needs to be verified before implementation in a nuclear reactor. Diffusion couple experiments at 823 K and 1023 K were conducted for nonirradiated UN samples in contact with as-cast (no thermally grown Al<sub>2</sub>O<sub>3</sub>) and preoxidized (with thermally grown Al<sub>2</sub>O<sub>3</sub>) AFA for 500 and 1000 h in an inert environment. Preoxidized AFA exhibited little to no interaction with all UN samples tested at both 823 K and 1023 K, displaying the stability and capability of the Al<sub>2</sub>O<sub>3</sub> layer to prevent chemical interaction and inter-diffusion with UN. Chemical interaction occurs between UN and as-cast AFA. At 1023 K, an aluminum and nitrogen rich phase (likely AlN) formed along the interface of as-cast AFA and UN samples. At 823 K the AlN phase was not prominently observed due to the reduced diffusivity of aluminum through AFA. The aluminum and nitrogen-enriched phase was also observed in a high temperature pressure-assisted test sample of UN and as-cast AFA thermally treated at 1373 K. In UN samples doped with a low weight percent of UO<sub>2</sub> (&lt; 3 wt%), AlN was not detected along the interface at either temperatures, and an Al<sub>2</sub>O<sub>3</sub> layer likely formed along the interface and prevented further chemical interaction between UN and as-cast AFA.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"609 ","pages":"Article 155748"},"PeriodicalIF":2.8,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ab initio investigation of energetics and stability of vacancy clusters in the FCC high-entropy alloy FeCrCoNi
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-10 DOI: 10.1016/j.jnucmat.2025.155744
Binrong Luo , Xianli Ren , Xianyun Feng , Liuhai Gong , Guigui Peng
{"title":"Ab initio investigation of energetics and stability of vacancy clusters in the FCC high-entropy alloy FeCrCoNi","authors":"Binrong Luo ,&nbsp;Xianli Ren ,&nbsp;Xianyun Feng ,&nbsp;Liuhai Gong ,&nbsp;Guigui Peng","doi":"10.1016/j.jnucmat.2025.155744","DOIUrl":"10.1016/j.jnucmat.2025.155744","url":null,"abstract":"<div><div>The energetics and stability of divacancy, trivacancy, and tetravacancy of the face-centered cubic (FCC) high entropy alloy (HEA) FeCrCoNi in random solid solutions have been investigated by first-principles calculations and ab initio molecular dynamics simulations. Both the formation energy and the binding energy of the vacancy clusters exhibit a broad and overlapping energy distribution. Unlike pure metals, the local lattice distortion induced by the vacancy defects is irregular, displaying both local volume expansion and contraction in our calculations. According to the results of ab initio molecular dynamics (AIMD) simulations, the examined alloy has a higher probability of defect cluster dissociation compared to pure Ni. The tetravacancies decompose into two smaller vacancy defects of (divacancy+divacancy) in the HEA and (monovacancy+trivacancy) in Ni, respectively. Such characteristics for the small vacancy cluster in the HEA are anticipated to significantly influence aggregation, diffusion, and dissociation in the microstructural evolution of defects under irradiation.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"609 ","pages":"Article 155744"},"PeriodicalIF":2.8,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682845","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Improving helium bubble models in tungsten: Refined structural and energetic insights
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-10 DOI: 10.1016/j.jnucmat.2025.155743
Chi Song , Xiang-Shan Kong , Jie Hou , C.S. Liu , Z.M. Xie
{"title":"Improving helium bubble models in tungsten: Refined structural and energetic insights","authors":"Chi Song ,&nbsp;Xiang-Shan Kong ,&nbsp;Jie Hou ,&nbsp;C.S. Liu ,&nbsp;Z.M. Xie","doi":"10.1016/j.jnucmat.2025.155743","DOIUrl":"10.1016/j.jnucmat.2025.155743","url":null,"abstract":"<div><div>Tungsten, a key plasma-facing material for fusion reactors, forms bubbles under helium ion fluxes, causing compromising reactor stability. The nucleation and growth of bubbles are linked to helium aggregation at nanovoids, but critical atomistic information, such as the bubble structure and energetics, remains poorly understood, which hinders a thorough understanding of bubbling behavior. Here, we conducted a systematic investigation on the structural and energetic properties of helium-vacancy complexes in tungsten using <em>ab initio</em> molecular dynamics and first-principal static calculations. The structure of helium clusters in nanovoids was characterized in detail using liquid structure analysis techniques. Our energetic calculations validate the robustness of the existing physical model whilst also revealing the inherent shortcomings of the model. By adjusting the gap width and revising the void formation energy, our revised model shows better agreement with DFT calculations, especially for larger nanovoids. Based on this revised model, we can conclude that as the size increases, the He/V ratios of thermodynamically stable bubbles range between 1.5 and 3, whereas the critical He/V ratios for trap mutation lie between 5 and 6.5. Furthermore, our assessment of the available empirical potentials for the W-He system highlights the limitations of these potentials. These findings provide critical insights into bubble nucleation and growth, offer essential parameters for mesoscopic-scale simulations and advance the development of new W-He empirical potentials.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"608 ","pages":"Article 155743"},"PeriodicalIF":2.8,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143609515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chemical states and reactions of typical nuclides in the primary circuit under normal conditions of HTR-PM
IF 2.8 2区 工程技术
Journal of Nuclear Materials Pub Date : 2025-03-10 DOI: 10.1016/j.jnucmat.2025.155741
Jingni Guo , Yu Wang , Feng Xie , Jianzhu Cao , Jiejuan Tong , Qian Ma , Wenting Jia , Minghua Lyu , Peng Li
{"title":"Chemical states and reactions of typical nuclides in the primary circuit under normal conditions of HTR-PM","authors":"Jingni Guo ,&nbsp;Yu Wang ,&nbsp;Feng Xie ,&nbsp;Jianzhu Cao ,&nbsp;Jiejuan Tong ,&nbsp;Qian Ma ,&nbsp;Wenting Jia ,&nbsp;Minghua Lyu ,&nbsp;Peng Li","doi":"10.1016/j.jnucmat.2025.155741","DOIUrl":"10.1016/j.jnucmat.2025.155741","url":null,"abstract":"<div><div>The chemical states of nuclides significantly affect their behaviors in multicomponent and multiphase systems, including adsorption, desorption, deposition, diffusion, migration, and chemical reactions. Based on the design and operating parameters of the world's first pebble-bed modular high-temperature gas-cooled reactor demonstration power plant (HTR-PM), the chemical states and potential reactions of 14 typical nuclides in the primary circuit under normal operating conditions of HTR-PM were investigated under a thermodynamic framework and a newly developed two-dimensional projected phase diagram. A correlation matrix was used to quantitatively analyze the factors influencing the chemical states, including the temperature, pressure, and amount of impurity elements (C, H, O, and N). The results showed that the temperature had the greatest effect on the chemical states of the nuclides, while the pressure and N content had negligible effects. A mirror-symmetry relationship was discovered between the effects of C and O on the chemical states of typical nuclides. The phase boundary caused by this symmetry was largely influenced by the chemical states and contents of the compounds of minor elements. This study systematically provides the chemical states and reactions for typical nuclides in the primary circuit of HTR-PM, which is of great significance for research into the behaviors of fission products in advanced nuclear energy systems. The developed technologies and methods are also widely applicable to multicomponent and multi-phase chemical systems.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"608 ","pages":"Article 155741"},"PeriodicalIF":2.8,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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