Article
Chemistry, Multidisciplinary
Jun Yang, Yifan Cao, Shuyu Zhang, Qingwen Shi, Siyu Chen, Shengcai Zhu, Yunsong Li, Jianfeng Huang
Summary: Tungsten oxide (WO3) is a cost-effective and structurally adjustable electrocatalyst for the hydrogen evolution reaction (HER). However, its intrinsic activity for HER is unsatisfactory due to strong hydrogen adsorption energy. To address this issue, defect engineering by inserting hydrogen atoms into the interstitial lattice site of WO3 (H0.23WO3) is proposed. The H0.23WO3 electrocatalyst demonstrates significantly improved activity for HER, with low overpotential and long-term stability. This work enriches defect engineering strategies for enhancing catalytic performance and provides insights for the rational design of efficient HER catalysts.
Article
Physics, Fluids & Plasmas
Fang-Fei Ma, Peng-Wei Hou, Zhong-Zhu Li, Yu-Hao Li, Yu-Ze Niu, Hui-Zhi Ma, Qing-Yuan Ren, Fei Gao, Guang-Hong Lu, Hong-Bo Zhou
Summary: The study reveals attractive interactions between helium and self-interstitial atoms (SIAs) in tungsten (W) materials under irradiation, leading to a collaborative three-dimensional (3D) motion that enhances the self-healing efficiency by reducing the number of surviving defects. This unexpected interaction between helium and SIAs has implications for estimating the performance of W-PFMs in fusion environments.
Article
Materials Science, Multidisciplinary
Quanqing Zeng, Kefu Gan, Fei Chen, Dongyao Wang, Songsheng Zeng
Summary: This study investigates the interstitial concentration effects of carbon atoms on the mechanical properties of FeNiCr medium-entropy alloys using nanoindentation. The results show that interstitial atoms play a role in triggering plasticity and increasing the average maximum shear stress. Moreover, interstitial carbon atoms hinder the movement of dislocations, which suppresses plastic deformation. This study provides important insights into the interstitial effects on the mechanical properties of multicomponent alloys and can assist in the development of new strengthening strategies for structural materials with remarkable performance.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Physics, Multidisciplinary
Robert J. Lewis-Swan, Diego Barberena, Julia R. K. Cline, Dylan J. Young, James K. Thompson, Ana Maria Rey
Summary: The proposal suggests simulating dynamical phases of a BCS superconductor using cold atoms trapped in an optical cavity, with effective Cooper pairs encoded via internal states of the atoms and attractive interactions realized through the exchange of virtual photons. By controlling the interaction strength and dispersion relation of the effective Cooper pairs, exploration of the full dynamical phase diagram of the BCS model is enabled. This proposal opens the door for studying the nonequilibrium features of quantum magnetism and superconductivity through atom-light interactions in cold atomic gases.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Condensed Matter
J. Wang, Q. Hou, B. L. Zhang
Summary: This study investigates the migration behavior of self-interstitial defects in W and Fe using molecular dynamics simulations, revealing a transition in migration mechanism from one-dimensional to three-dimensional with increasing temperature in W, while observing three-dimensional migration in Fe with lower migration energy for tri-interstitial compared to single- and di-interstitial defects. Different <111> configurations are found during tri-interstitial migration at higher temperatures in both W and Fe.
SOLID STATE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Ling Wang, David Martin, Wei-Ying Chen, Peter M. Baldo, Meimei Li, Brian D. Wirth, Steven J. Zinkle
Summary: The effects of initial precipitate sink strength, damage dose, and irradiation temperature on radiation-induced coherency loss of precipitates were studied in dilute Cu alloys through in situ irradiation with 1 MeV Kr ions at temperatures ranging from 50 to 613 K.
Article
Materials Science, Multidisciplinary
Bochuan Sun, Dimitrios Maroudas, Brian D. Wirth, Enrique Martinez
Summary: The study investigates the diffusion properties of self-interstitial atoms and adatoms in tungsten under various strains, as well as their effects on fractal morphology and surface roughness evolution. Strain significantly affects the propensity of self-interstitial atoms to reach the surface and cluster together, while also slightly altering the diffusion behavior of adatoms. The research also highlights the dependence of surface roughness evolution on strain.
FRONTIERS IN MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Yin -Tao Zou, Chengxiang Ding
Summary: We study the universal dynamical relaxation behaviors of a quantum XY chain following a quench, paying special attention to the case in which the initial state is a critical ground state or the postquenched Hamiltonian is at a critical point of equilibrium quantum phase transition, or both of them are critical. We find interesting real-time dynamical scaling behaviors and crossover phenomena between them. Our results are related to the gap-closing properties of the energy spectrum of the critical points.
Article
Chemistry, Multidisciplinary
Yue Yan, Wenjing Mu, He Li, Chuwen Song, Yan Qiao, Yiyang Lin
Summary: Living systems create complex structures and functions through self-organization in various equilibrium and non-equilibrium states. This study reports the assembly of cell-sized coacervate microdroplets under non-equilibrium conditions, exhibiting collective dynamics and autonomous behaviors. The design of these constructs can shed light on the creation of life-like soft materials with autonomous motion and may serve as nonbiological models for intercellular communication.
ADVANCED MATERIALS
(2023)
Article
Engineering, Environmental
Zuochao Wang, Huan Zhao, Jiao Liu, Dan Zhang, Xueke Wu, Nanzhu Nie, Di Wu, Wenxia Xu, Jianping Lai, Lei Wang
Summary: Controlled synthesis of high activity, selectivity and durable electrocatalysts is of great significance. In this study, ultrathin interstitial metallene with controlled vacancies and lattice hydrogen atoms is successfully obtained for the first time. The interstitial VPd-PdH0.41 metallene exhibits excellent nitrogen reduction activity in Li2SO4 solution, showing promising performance for low overpotential nitrogen reduction.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Mechanical
Zongzheng Wang, Wei Pu, Xin Pei, Wei Cao
Summary: A new nonlinear dynamic model of spiral bevel gears in transient mixed lubrication was developed, taking into account the coupling action of direct contact of asperity and the transient squeezing effect of lubricant. Investigations were conducted to reveal the influence of lubrication, roughness, applied torque, and contact trajectory on the dynamic response of SBG. The results showed that the influence of roughness is complex, transmission torque has a significant impact, and different contact trajectories lead to varying vibration responses.
TRIBOLOGY INTERNATIONAL
(2021)
Article
Chemistry, Physical
Jingwu Pan, Jingbei Chen, Jian Li
Summary: This study investigates the spiral upward motion of self-propulsion intruders in granular media and establishes a dynamic model. The results show that the ascent of the intruders is influenced by the horizontal displacement and local fluidization parameters of the particles, with mechanisms involving dynamic particle buoyancy and particle Saffman lift.
Article
Materials Science, Multidisciplinary
Y. Q. Hu, P. Huang, F. Wang
Summary: The storage capacity of helium atoms in nanopore graphene/tungsten composites was investigated in this study. Molecular dynamics simulation results showed that helium atoms could be effectively absorbed in the nanopore, which can relieve stress concentration and delay the formation of large-sized helium bubbles, thus mitigating irradiation embrittlement.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Optics
T. W. Clark, A. Dombi, F. I. B. Williams, A. Kurko, J. Fortagh, D. Nagy, A. Vukics, P. Domokos
Summary: We investigate the dynamical behavior of multilevel atom-cavity blockade effect and its breakdown transition in time. By comparing the results of different transmission scenarios, we establish the scaling relations that suggest this effect is a genuine dynamical phase transition.
Article
Mathematics, Interdisciplinary Applications
Bo Li, Zohreh Eskandari, Zakieh Avazzadeh
Summary: This study examines the stability and local bifurcations of a discrete-time SIR epidemic model analytically and numerically. Various bifurcations, including transcritical, flip, Neimark-Sacker, and strong resonances, are studied. The obtained analytical results are confirmed using the numerical continuation method and MATLAB toolbox, which also reveal more complex behaviors of the model.
FRACTAL AND FRACTIONAL
(2022)
Article
Chemistry, Multidisciplinary
Chen Ye, Yangguang Zhu, Hongyan Sun, Feiyue Chen, Huifang Sun, Wen Dai, Qiuping Wei, Li Fu, Aimin Yu, Shiyu Du, Minghui Yang, Liang-Feng Huang, Jinhong Yu, Nan Jiang, Cheng-Te Lin
Summary: Graphene nanosheets are widely used in anti-corrosion polymeric coating as filler due to their excellent electrochemical inertness and barrier property. However, the difficulty in forming a perfect layered structure leads to the need for micron-scale thickness in polymeric coatings with graphene nanosheets. In this study, layer-by-layer stacked graphene nanocoatings were fabricated on stainless steel using a self-assembly method based on the Marangoni effect. The anti-corrosion properties of the graphene coatings were evaluated, with the optimized three-layered graphene-coated sample showing significantly lower self-corrosion current density compared to bare stainless steel.
CHINESE CHEMICAL LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Yinghao Wu, Tian-Yu Sun, Tianhao Ge, Wenjie Zhao, Liang-Feng Huang
Summary: The authors propose a rapid processing method to accurately heal various structural defects on graphene coatings, enhancing defect healing efficiency and accuracy through the self-assembly of hydrophobic molecules and microscopic factors.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Engineering, Environmental
Haichao Zhao, Tian-Yu Sun, Liang-Feng Huang, Jiayu Wei, Shihui Qiu
Summary: In this study, a new nitrogen-doped polymer nanodots (NPDs) was synthesized and found to have excellent corrosion inhibition efficiency towards mild steel, with an inhibition rate of 97.95%. The atoms present in unsaturated bonds of NPDs were confirmed to play a dominant role in the interaction between corrosion inhibitor and metal substrate.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Environmental
Shihui Qiu, Tian-Yu Sun, Yue Su, Liang-Feng Huang, Haichao Zhao, Qunji Xue, Liping Wang
Summary: This study introduces a hierarchical nanocarrier containing gallic acid and reduced graphene oxide to prevent leakage of self-healing agents and simplify the response factor of self-healing effect. The self-healing technology applied to mild steel, coupled with the formation of a metal-phenolic passivating film on the coating, effectively inhibits coating delamination and corrosion activity.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Tian-Yu Sun, Yu Hao, Ying-Hao Wu, Wen-Jie Zhao, Liang-Feng Huang
Summary: Ultrathin two-dimensional coatings like graphene and hexagonal boron nitride have attracted attention in the field of corrosion protection for their unique properties, but understanding the microstructure, mechanisms, and interactions with substrates are crucial for their anticorrosion performance, requiring first-principles calculations based on DFT for insight into the microscopic mechanisms.
Article
Chemistry, Multidisciplinary
Kaiyuan Shi, Arghya Dutta, Yu Hao, Mengting Zhu, Lingyan He, Yu Pan, Xing Xin, Liang-Feng Huang, Xiayin Yao, Jinghua Wu
Summary: A universal strategy of dendrite suppression in lithium metal batteries is proposed by electrochemical polishing of the lithium metal surface. This technique smoothes the surface and regenerates a homogeneous solid electrolyte interphase film, resulting in a dendrite-free deposition of lithium and improved battery performance.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Review
Chemistry, Physical
Yu Hao, Tian-Yu Sun, Liang-Feng Huang
Summary: This article reviews the role and microscopic mechanisms of defective MoS2 in electrochemical reactions from the perspective of density-functional-theory simulation. It also projects the future research trends and challenges in the electrochemical catalysis and corrosion of defective MoS2.
CURRENT OPINION IN ELECTROCHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Yuming Jin, Qinsheng He, Gaozhan Liu, Zhi Gu, Ming Wu, Tianyu Sun, Zhihua Zhang, Liangfeng Huang, Xiayin Yao
Summary: In this study, Li10GeP2S12 is fluorinated to form a LiF-coated solid electrolyte LiF@Li10GeP2S12, which shows superior moisture stability and lower electronic conductivity. The LiF shell can reduce H2O adsorption and PS43- dissociation in Li10GeP2S12, resulting in improved moisture resistance. Additionally, the LiF shell can suppress lithium dendrite growth and reduce side reactions, leading to higher critical current density and better battery performance.
ADVANCED MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Jun Liu, Pengdi Li, Qirong Zheng, Chuanguo Zhang, Yonggang Li, Yongsheng Zhang, Gaofeng Zhao, Xiaolan Yan, Bing Huang, Zhi Zeng
Summary: A multiscale model is developed to study the charging behaviors of deep-level defects in neutron-irradiated semiconductors. The model combines Monte Carlo and object kinetic Monte Carlo simulations for defect annealing and improved rate equations based on the Shockey-Read-Hall theory for defect charging. The model is applied to simulate the collector of a silicon bipolar transistor under pulse-neutron irradiation, revealing important mechanisms and shedding light on the defect-carrier interactions and performance failures of neutron-irradiated semiconductors.
IEEE TRANSACTIONS ON NUCLEAR SCIENCE
(2023)
Article
Chemistry, Physical
Fan Cheng, Yonggang Li, Qirong Zheng, Liuming Wei, Chuanguo Zhang, Bo Da, Zhi Zeng
Summary: It is critical to understand the sensitivity of ion implantation to low-energy electronic stopping cross-sections (ESCS) in various fields. By using the Monte Carlo code IM3D and a proposed analytical model, this study found that the ratio of electronic to nuclear energy loss determines the sensitivity of ion depth distribution to ESCS. Based on the assessment, the recommended ESCS for simulating ion implantation are the upgraded SRIM database and BT with shell correction for light ions, and UCA with Bloch correction for heavy ions to match experimental results.
RADIATION PHYSICS AND CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Yu Hao, Liping Wang, Liang-Feng Huang
Summary: By combining calculations and simulations, the authors discovered enhanced oxygen reduction activity with a biperiodic chemical trend on lanthanide-doped MoS2 materials. A defect-state pairing mechanism selectively stabilizes the adsorbates involved in the oxygen reduction reaction.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Jinbo Chen, Guangming Lu, Yu Hao, Yichao Lu, Liang-Feng Huang, Yajie Zhang
Summary: Highly efficient and eco-friendly antimicrobial agents are essential for the development of future marine antifouling coatings. A bio-based anti-biofoulant, 2,5-diformylfuran dioxime chelating with copper ions (E-DFFD-Cu), showed excellent performance in inhibiting biofouling in the marine environment. The mechanism involves enhanced alkyl and hydrogen radicals, which disrupt microbe cell membranes and pili.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Liuming Wei, Jingwen Li, Yonggang Li, Qirong Zheng, Fan Cheng, Chuanguo Zhang, Jingyu Li, Gaofeng Zhao, Zhi Zeng
Summary: This study investigates the influence of He-V complexes on H behaviors on different W surfaces using DFT calculations. The results show that H dissolution is most difficult but H trapping is easiest on the W (110) surface, while the opposite is true on the W (111) surface. Moreover, the presence of He-V complexes increases the difficulty of H diffusion from bulk to surface and desorption.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Chemistry, Physical
Guiyuan Ma, Jintao Ye, Mengyuan Qin, Tianyu Sun, Wenxue Tan, Zunhao Fan, Liangfeng Huang, Xing Xin
Summary: Researchers prepared Mn-doped nickel cobalt phosphide (Mn-NiCoP) with nanopins arrays on nickel foam, which exhibited low overpotentials of 148 mV for HER and 266 mV for OER at a high current density. The water splitting performance of Mn-NiCoP as both anode and cathode was 1.69 V and maintained 94% efficiency after 240 hours. By conducting first-principles calculations, it was determined that the synergistic effect of moderate Mn doping and Co alloying contributed to the improvement of both OER and HER performance on Mn-NiCoP. This study provides inspiration for optimizing the OER performance of traditional HER catalysts, facilitating overall water splitting using a single catalyst in the same solution.
Article
Chemistry, Multidisciplinary
Liuming Wei, Chuanguo Zhang, Qirong Zheng, Zhi Zeng, Yonggang Li
Summary: This study investigates the effects of defect size and spatial distributions on the annealing of individual cascades using molecular dynamics (MD) and object kinetic Monte Carlo (OKMC) simulations. MD simulations of tungsten cascades are carried out with two atomistic potentials, revealing distinct interstitial cluster (IC) size distributions and defect spatial distributions for cascade energies above 30 keV. Additionally, OKMC simulations demonstrate that larger-sized ICs and closely distributed self-interstitial atoms (SIAs) in cascade regions lead to higher recombination fractions during individual cascade annealing. Therefore, attention should be given to the size and spatial distributions of defects in the multi-scale simulation framework.
Article
Materials Science, Multidisciplinary
Liuming Wei, Jingwen Li, Yonggang Li, Qirong Zheng, Fan Cheng, Chuanguo Zhang, Jingyu Li, Gaofeng Zhao, Zhi Zeng
Summary: This study investigates the influence of He-V complexes on H behaviors on different W surfaces using DFT calculations. The results show that H dissolution is most difficult but H trapping is easiest on the W (110) surface, while the opposite is true on the W (111) surface. Moreover, the presence of He-V complexes increases the difficulty of H diffusion from bulk to surface and desorption.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Yan Meng, Song Zeng, Chen Chen, Chaowen Zhu, Huahai Shen, Xiaosong Zhou, Xiaochun Han
Summary: The characteristics of magnetron sputtered Cr coatings vary with different temperature, bias voltage, and pressure. Coatings with random orientation, good crystallinity, and small grain size exhibit favorable oxidation behavior, while coatings with strong (200) texture, poor crystallinity, and large grains have many intrinsic defects that are detrimental to the protection property of the Cr coatings.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Xinyuan Xu, Zefeng Yu, Wei-Ying Chen, Aiping Chen, Arthur Motta, Xing Wang
Summary: This study presents an automated approach for characterizing grain morphology in TEM images recorded during ion irradiation. By combining a machine learning model and a computer vision algorithm, comparable results to human analysis can be achieved with significantly reduced analysis time. Researchers can train their own models following the procedures described in this study to automate grain morphology analysis of their own TEM images.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Shihao Wu, Dong Wang, Yapei Zhang, Koji Okamoto, Marco Pellegrini, Wenxi Tian, Suizheng Qiu, G. H. Su
Summary: The oxidation and degradation mechanisms of Cr coating on Zr alloy cladding under high temperature steam atmosphere are summarized, and a mathematical analysis model is established to predict the changes in coating thickness. The model is applied in the analysis of structure evolution under different conditions.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
V. Diaz-Mena, J. de Prado, M. Roldan, I. Izaguirre, M. Sanchez, M. Rieth, A. Urena
Summary: The brazeability of a cupronickel alloy was evaluated as a filler alloy for high-temperature joining of tungsten to steel. The study investigated the brazing conditions and the impact of the selected filler on the joint quality using numerical software. The results showed different metallurgical interactions and diffusion phenomena between the filler alloy and the base materials at different temperatures. The study emphasized the importance of selecting a suitable filler to mitigate residual stresses in the joints.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Pengcheng Zhu, Yajie Zhao, Yan-Ru Lin, Jean Henry, Steven J. Zinkle
Summary: This study investigates the effect of heavy-ion irradiation on radiation hardening in high-purity binary alloy Fe18Cr. Nanoindentation testing and high-quality TEM imaging were conducted to extract hardness and microstructure information. The strength factor was accurately calculated based on the detailed TEM characterization of irradiated microstructures, and a refined hardening superposition method was applied to quantify the mechanical properties of ion-irradiated materials.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Bin Wu, Haixia Ning, Hanzhen Zhu, Jianjun Chen, Kang Wang, Daiyu Zhang, Fu Wang, Qilong Liao
Summary: This study discusses the effects of ZrO2 and B2O3 on the phase composition and properties of SAP-based glass-ceramics. The results show that ZrO2 addition improves the formation of NZP phase while restricting the crystallization of AlPO4 phases. The correct ratios of ZrO2 and B2O3 allow only the formation of NZP phase within the SAP glass.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Hwasung Yeom, Greg Johnson, Benjamin Maier, Tyler Dabney, Kumar Sridharan
Summary: Cr-Nb bilayer coatings were developed using cold spray deposition to improve the limiting operational temperature of Cr-coated Zr-alloy system. The coatings exhibited outstanding oxidation resistance at high temperatures and formed continuous intermetallic compound layers at the interfaces.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Padhraic L. Mulligan, Andrew T. Nelson, Chad M. Parish, Patrick A. Champlin, Xiang Chen, Daniel Morrall, Jason M. Harp
Summary: Environmental barrier coatings are being developed to reduce oxidation and embrittlement in Zr-based materials. Chromium nitride is a candidate for this application, but understanding its impact on irradiation-induced creep and microstructure is critical.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Dexuan Yan, Xinlei Cao, Ke Shen
Summary: This study investigated the purification mechanism of polycrystalline graphite by comparing IG-11 graphite with IG-110 nuclear grade graphite. The analysis revealed that metallic impurities in IG-11 were primarily segregated within graphite porosities, while IG-110 demonstrated a significant reduction in impurities. This research contributes to the development of innovative graphite purification techniques for greater purity and stronger oxidation resistance.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Wei Xu, Wei Peng, Lei Shi, Qi Sun
Summary: This paper investigates the oxidation and shape evolution of matrix graphite in high temperature gas-cooled reactors during air-ingress accidents. A reaction kinetics model is established and computational fluid dynamics with a dynamic mesh method is used to simulate the oxidation process. The results show that the geometric shape of graphite changes significantly with increasing flow rate, and the graphite pebbles tend to form a structure with a narrow front and wide tail.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Allison Harward, Casey Elliott, Michael Shaltry, Krista Carlson, Tae-Sic Yoo, Guy Fredrickson, Michael Patterson, Michael F. Simpson
Summary: This paper investigates the hygroscopic properties of eutectic LiCl-KCl absorbed into zeolite-4A. The study finds that water absorption and corrosion worsen with increasing salt loading. It also suggests that the salt can be stored in a non-inert atmosphere for a certain period of time.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Takaaki Koyanagi, Xunxiang Hu, Christian M. Petrie, Gyanender Singh, Caen Ang, Christian P. Deck, Weon-Ju Kim, Daejong Kim, James Braun, Yutai Katoh
Summary: This study provides critical experimental data on the effects of irradiation on the hermeticity of SiC composite cladding, finding that irradiation can cause a decrease in hermeticity and cracking, and coating the outer surface can mitigate the cracking issue.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
S. Krat, A. Prishvitsyn, Yu. Gasparyan
Summary: This study proposes a probabilistic and diffusion-based model to describe the co-deposition of multiple hydrogen isotopes with slowly grown metal layers. The model calculates the relative concentrations of different hydrogen isotopes in the co-deposited metal layers. It is found that if hydrogen isotopes have different detrapping energies, only the isotope with the highest detrapping energy shows a monotonic decrease in concentration with deposition temperature. Furthermore, the study evaluates the uncertainty of tritium concentration in the co-deposited layer based on the uncertainty in detrapping energy of tritium and deuterium, predicting a >10% tritium concentration uncertainty for a 0.01 eV difference.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Tijo Vazhappilly, Arup Kumar Pathak
Summary: This study investigates the effect of Ce atom substitution in UO2 on its thermophysical properties using density functional theory. The results show that the Ce substitution levels and the oxidation state of Ce/U atoms strongly influence the band structure and specific heat capacity of the UO2 lattice. These findings provide important insights into the fuel properties of UO2 under reactor conditions.
JOURNAL OF NUCLEAR MATERIALS
(2024)
