Article
Computer Science, Interdisciplinary Applications
Mingjian Wen, Yaser Afshar, Ryan S. Elliott, Ellad B. Tadmor
Summary: This paper introduces the KIM-based learning-integrated fitting framework (KLIFF) for developing reduced-order models called interatomic potentials (IPs) that calculate the potential energy of a system of atoms. KLIFF supports both physics-based and machine learning IPs, and provides a modular approach for rapid design of new IP forms. It is compatible with major materials simulation packages and can be used on both desktop machines and high-performance computing clusters.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Hossein Mirhosseini, Hossein Tahmasbi, Sai Ram Kuchana, S. Alireza Ghasemi, Thomas D. Kuehne
Summary: The study demonstrates the performance of machine learning interatomic potentials depend largely on the quality of the training dataset. They propose a method for generating diverse and representative training data points starting with ab initio calculations for bulk structures. The reliability of this approach is shown through assessing the performance of neural network potentials developed for two inorganic systems.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Utkarsh Bhardwaj, Andrea E. Sand, Manoj Warrier
Summary: The study compared the morphologies of defects in primary radiation damage caused by high energy collision cascades simulated using three different interatomic potentials, finding that the discrepancies in defect morphology predictions were much stronger than the differences in predicted defect numbers.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2021)
Article
Chemistry, Physical
Shushu Gao, Jiamin Yuan, Zhiqiang Liu, Caiyi Lou, Zhengxi Yu, Shutao Xu, Anmin Zheng, Pengfei Wu, Yingxu Wei, Zhongmin Liu
Summary: Adsorption and diffusion are crucial steps in zeolite-based processes for gas separation and catalysis. Pore dimensions, shapes, and types govern the behavior of guest molecules. Xenon atom was used as a probe to study the adsorption process in DNL-6 molecular sieves, showing that D8R is the preferential adsorption site and the mass transport becomes limited as loading increases. Molecular simulations predict the interaction energies and visual display the adsorption properties, aiding in understanding the diffusion behavior and mass transport limitations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Review
Computer Science, Artificial Intelligence
April M. Miksch, Tobias Morawietz, Johannes Kaestner, Alexander Urban, Nongnuch Artrith
Summary: This article discusses recent progress and challenges in using machine-learning interatomic potentials for modeling complex atomic systems, providing a tutorial overview of strategies for constructing artificial neural network potentials. The aim is to help computational chemists and materials scientists accelerate the adoption of this method by equipping them with the necessary background knowledge.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Applied
Edward Stacey, Matthew G. Quesne, C. Richard A. Catlow
Summary: We conducted a comprehensive study on the calculated lattice and cohesive energies of pure silica zeolites and pure microporous alumino-phosphates (ALPOs). DFT-based molecular mechanical and quantum mechanical methods were employed to calculate lattice and cohesive energies. The results indicate that the siliceous zeolites and microporous ALPOs are metastable compared to α-Quartz and Berlinite, with the DFT methods yielding values closer to experimental data than interatomic potential based methods. However, for the ALPO systems, the DFT calculations give higher energies than interatomic potential based methods, deviating significantly from experimental values. Possible reasons for this discrepancy are discussed.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Correction
Chemistry, Physical
X. W. Sheng, K. T. Tang
Summary: The paper discusses the development of a full range analytical interatomic potential and its application in the field of physical chemistry.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Elena Gelzinyte, Simon Wengert, Tamas K. Stenczel, Hendrik H. Heenen, Karsten Reuter, Gabor Csanyi, Noam Bernstein
Summary: This article presents the software packages wfl and ExPyRe for managing workflows in atomistic simulations and machine learning interatomic potential fitting. The wfl package allows for the creation of versatile atomic simulation environment workflows and facilitates the automation of machine learning interatomic potential fitting procedures.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Computer Science, Interdisciplinary Applications
Saaketh Desai, Samuel Temple Reeve, James F. Belak
Summary: The study aims to develop a performance portable implementation of a neural network potential by re-implementing the computations in Behler-Parrinello neural network potentials for performance portability across hardware, achieving significant speedups on CPUs and GPUs.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Javier Troncoso, Vladyslav Turlo
Summary: Magnesium (Mg) is a metallic element with attractive mechanical properties, but its potential is hindered by its low ductility. This study investigates the applicability of available Mg potentials for modeling the properties of metastable bcc polymorph of Mg. The results suggest that the modified embedded atom method (MEAM) potentials are suitable for studying bcc Mg in Mg/Nb nano-composites, while neural network interatomic potentials may be better for modeling high-pressure bcc Mg.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Akarsh Verma, Oliver K. Johnson, Gregory B. Thompson, Ian Chesser, Shigenobu Ogata, Eric R. Homer
Summary: This study examines non-Arrhenius grain boundary migration, referred to as antithermal migration, in an incoherent twin & sigma;3 [111] 60 degrees (11 8 5) nickel grain boundary. Molecular dynamics simulations are used to investigate the effect of various factors on migration, and a classical model for grain boundary migration is employed to analyze the results. The findings reveal that the migration mechanisms of the grain boundaries exhibit low apparent barrier heights and show similarities in behavior across different interatomic potentials.
Article
Materials Science, Multidisciplinary
Bajrang Sharma, Ying Shi Teh, Babak Sadigh, Sebastien Hamel, Vasily Bulatov, Amit Samanta
Summary: A physics-inspired and data-driven interatomic potential framework for multi-element systems is proposed, which incorporates two-, three-, and many-body effects. A potential model for the tungsten-tantalum system is developed using this framework and is shown to accurately predict various properties such as elastic constants, defect properties, and melting points.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Qing-Xiang Pei, M. H. Jhon, Siu Sin Quek, Zhaoxuan Wu
Summary: This study examined four interatomic potentials developed for the Ti-Al material system and identified their respective strengths and weaknesses in modeling the plastic and fracture properties of the gamma-TiAl and alpha(2)-Ti3Al crystal structures. The results showed that these potentials can accurately reproduce some but not the full scope of the material properties of the crystal structures. One MEAM potential was able to reproduce some properties comparable to DFT-calculated data. Further optimization of the MEAM formalism parameters may lead to better interatomic potentials for the Ti-Al system.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Xuefen Tian, Xiang Liu, Min Gong, Weidi He, Xinge Fu, Aihong Deng
Summary: The study focused on the performance of CVD-W under different neutral beam irradiation conditions, showing a decrease in vacancy-type defect concentration at higher temperatures and complex defect types under H + 6 at.% He irradiation.
Article
Physics, Condensed Matter
Giorgos Nikoulis, Jesper Byggmastar, Joseph Kioseoglou, Kai Nordlund, Flyura Djurabekova
Summary: In this study, a machine-learning interatomic potential for WxMo1-x random alloys is developed, focusing on properties such as elastic properties, melting, and point defects for the entire composition range. By investigating the effect of alloying on threshold displacement energies, a significant dependence on the local chemical environment and element of the primary recoiling atom is discovered. The potential is trained using the Gaussian approximation potential framework and density functional theory data, providing valuable insights into the behavior of WxMo1-x alloys.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Physics, Applied
Jingzhong Fang, Lixia Liu, Ning Gao, Wangyu Hu, Fei Gao, Huiqiu Deng
JOURNAL OF APPLIED PHYSICS
(2020)
Article
Materials Science, Multidisciplinary
Xiaoping Chen, Xinfu He, Yangchun Chen, Lixia Jia, Wen Yang, Wangyu Hu, Fei Gao, Huiqiu Deng
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2020)
Article
Materials Science, Ceramics
Xin-Dong Pan, Yu-Ping Xu, Tao Lu, Yi-Ming Lyu, Hai-Shan Zhou, Zhong-Shi Yang, Guo-Jian Niu, Xiao-Chun Li, Fei Gao, Guang-Nan Luo
Summary: This study investigated the dissolution, clustering, and diffusion behavior of hydrogen in bulk alpha-Al2O3 through first-principles calculations, revealing that the most stable form of hydrogen in this material is the H2 molecule. The strong attraction between two H atoms at neighboring octahedral interstitial sites can lead to cluster formation. Additionally, the high dissolution energy and migration barrier of the H2 molecule in alpha-Al2O3 make hydrogen permeability low.
CERAMICS INTERNATIONAL
(2021)
Article
Physics, Fluids & Plasmas
Xin-Dong Pan, Yu-Ping Xu, Tao Lu, Hai-Shan Zhou, Xiao-Chun Li, Fei Gao, Guang-Nan Luo
Summary: This paper utilizes density functional theory to investigate the impact of irradiation-induced point defects on the dissolution and diffusion behavior of hydrogen in alpha-alumina. The results show that vacancy-type irradiation-induced point defects can increase hydrogen retention but also inhibit hydrogen diffusion, thereby enhancing the efficiency of hydrogen permeation barrier materials.
Article
Multidisciplinary Sciences
N. Gao, Z. W. Yao, G. H. Lu, H. Q. Deng, F. Gao
Summary: The study found a new diffusion mechanism for <100> interstitial dislocation loops in BCC iron using self-adaptive accelerated molecular dynamics, which represents a significant step towards understanding the mechanical behavior and microstructure evolution of the material.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Nanjun Chen, Danhong Huang, Eric R. Heller, David A. Cardimona, Fei Gao
Summary: In this study, molecular dynamics method was used to investigate defect production in InAs, showing a nonlinear increase in defect production with increasing PKA energy. A theoretical model for determining nonionizing energy loss was developed for quantifying electronic device degradation, and the NIELs of InAs for different particles were calculated to validate the model.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Hui Wan, Zhixiao Liu, Guangdong Liu, Shuaiyu Yi, Pengfei Yan, Huiqiu Deng, Wangyu Hu, Fei Gao
Summary: Electrochemical cycling induces transition-metal ion migration and oxygen vacancy formation in layered transition-metal oxides, causing performance decay. This study used ab initio calculations and atomic level imaging to explore the migration mechanisms in LiNi1/3Mn1/3Co1/3O2, revealing favorable pathways for transition-metal migration and the critical role of nickel in stabilizing layered cathodes. Insights from this study may lead to tailored layered cathodes with high structural stability and superior performance.
Article
Materials Science, Multidisciplinary
Lixia Liu, Ning Gao, Yangchun Chen, Rongyang Qiu, Wangyu Hu, Fei Gao, Huiqiu Deng
Summary: This study reports a mechanism for the formation of 1/2 <111> interstitial dislocation loops through the collapse of C15 clusters in bulk tungsten. The transformation process is influenced by compressive stress and yields different results under different conditions. Three possible transformation processes have been proposed, providing important insights for predicting the evolution of microstructures in tungsten-based materials under irradiation.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Physics, Applied
Fei Gao, Qing Peng, Danhong Huang
Summary: Understanding and mitigating radiation effects are crucial for reliable operation of compound semiconductor based electronics in space and strategic environments. This study employs a multiscale modeling approach to uncover the damage process and explore radiation resistance mechanisms in HgTe. Contrary to common belief, direct amorphization and fast migration of interstitials within amorphous pockets are found to be the dominant driving force for rapid defect recovery, significantly enhancing radiation resistance. This research provides a foundation for predictive capabilities in designing and enabling radiation resistance in robust semiconductors.
APPLIED PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Yuhao Wang, Fei Gao, Brian D. Wirth
Summary: Cavity swelling is crucial for the microstructural evolution of ferritic-martensitic alloys under irradiation. Recent research shows that the traditional thermal criterion for cavity growth loses effectiveness at different temperatures, while the newly proposed bias-driven criterion has a wider applicability. Molecular statics and dynamics calculations were used to investigate the interaction between cavities and defects, providing important atomic-scale inputs.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Miaosen Yu, Ziqiang Wang, Fei Wang, Wahyu Setyawan, Xuehao Long, Yong Liu, Limin Dong, Ning Gao, Fei Gao, Xuelin Wang
Summary: The segregation behavior of Cr and Al atoms to a prismatic dislocation loop in a Fe-Cr-Al alloy is investigated using molecular dynamics method and ab initio energy calculation. The results show that Cr can segregate to the loops, while Al atoms cannot segregate by themselves. However, the presence of segregated Cr atoms can promote Al segregation, resulting in a coupled segregation of Cr and Al. Furthermore, the pinning behavior of the dislocation loop to an edge dislocation motion can be affected by Al segregation through the coupled segregation process.
Article
Physics, Fluids & Plasmas
Fengping Luo, Jia Huang, Qingyuan Liu, Zhiying Gao, Wei Ge, Fei Gao, Yugang Wang, Chenxu Wang
Summary: The coexistence of hydrogen and helium under vacancy supersaturation in the fusion environment affects the dynamic evolution of cavities and the swelling of structural materials. The stronger interaction between helium and vacancies is demonstrated compared to the interaction between hydrogen and vacancies. The repulsive interaction between hydrogen and helium around vacancies is confirmed. The presence of prior helium weakly influences the trapping of hydrogen but enhances its de-trapping, while the trapping of helium by vacancies is weakly influenced even in the presence of prior hydrogen. There is a critical density of prior hydrogen in vacancies, above which the de-trapping of helium is inhibited. This study provides important insights into cavity nucleation and hydrogen isotopes/helium retention in structural materials in the fusion environment.
Article
Materials Science, Multidisciplinary
Mengliang Zhang, Yun Huang, Zhixiao Liu, Jiayi Sun, Fei Gao, Hong-Bo Zhou, Huiqiu Deng
Summary: In this study, molecular dynamics and variance-constrained semi-grand canonical ensemble Monte Carlo methods were used to investigate the nucleation and growth mechanisms of Re clusters precipitated in W-Re alloys under cumulative flux irradiation. It was found that the Re-rich clusters changed from a plate-like structure (chi-phase) with < 110 > orientation to a needle-like structure (sigma-phase) with < 111 > orientation after irradiation. Defects and Re atoms were identified as the most probable nucleation precursors, and the Re-rich clusters served as stable nucleation sites.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Guangdong Liu, Yang He, Zhixiao Liu, Hui Wan, Yaobin Xu, Huiqiu Deng, Hui Yang, Ji-Guang Zhang, Peter V. V. Sushko, Fei Gao, Chongmin Wang, Yingge Du
Summary: By using in situ transmission electron microscopy and density functional theory calculations, the influence of planar defects on the diffusion pathways and transport kinetics of Li ions in a tungsten trioxide lattice is revealed. It is found that planar defects disrupt the continuity of ion conduction channels by altering the charge distribution and lattice spacing, leading to a significant increase in energy barrier for Li diffusion. This atomic-level understanding has important implications for rational interface design in solid-state batteries and solid oxide fuel cells.
Article
Materials Science, Multidisciplinary
Bai-Chuan Xu, Xiao-Chun Li, Jinlong Wang, Ya-Wen Li, Xin-Dong Pan, Yi-Ming Lyu, Hai-Shan Zhou, Guang-Nan Luo
Summary: The interaction between hydrogen and helium atoms and a 1/2 111 interstitial dislocation loop in tungsten was studied using molecular dynamics simulation. The binding energies of the atoms were calculated and it was found that the outer region of the loop attracts the atoms while the inner region repels them. Factors affecting the interaction, such as free volume, lattice distortion, loop radius and shape, were investigated, and it was observed that larger free volume and smaller lattice distortion favored the retention of atoms. The shape of the dislocation loop influenced the binding energy distribution pattern.
MATERIALS RESEARCH EXPRESS
(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
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)
