Article
Materials Science, Ceramics
Shengyang Qin, Dandan Huang, Yao Wang
Summary: This study investigates the sub-solidus phase relations in the La2O3-Sm2O3-ZrO2 system at specific temperatures through experimental methods. It is found that the pyrochlore phase is stable in the ZrO2-rich corner and a consistent database for this system is established.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
R. S. Jin, J. Zhang, X. J. Zhou, S. X. Pan, J. H. He, J. N. Chen, X. Z. Lu, X. M. Chen, D. W. Zhou
Summary: In this study, the microstructures and hydrogen storage properties of Mg-Y-Zn alloys with different Zn content were systematically investigated. The results indicate that the formation of LPSO phases increases with higher Zn content, mainly located at the grain boundaries. The distribution of YH2/YH3 hydrides in these alloys becomes non-uniform due to the higher concentration at grain boundaries with increasing Zn content, resulting in poorer hydrogen storage performance.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Thermodynamics
Shanker Kumar, Vikas Jindal
Summary: A thermodynamic assessment of the Nb-V system has been carried out based on first-principles calculations and all the available experimental thermodynamic and phase equilibria data. The relevance of the study was demonstrated by calculating the short-range order parameters of the solid phase, and the calculated thermodynamic properties agreed with experimental data.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2022)
Article
Materials Science, Ceramics
Juanli Zhao, Wai-Yim Ching, Jiancheng Li, Yun Fan, Yiran Li, Wenxian Li, Bin Liu
Summary: The research on nanocrystalline pyrochlores emphasizes the significance of the surface properties such as structure, composition, and point defect segregation in their thermal, electrical, optical, magnetic, and catalytic performances. Through first-principles calculations, the thermodynamic stabilities, configurations, electronic structures, and oxygen vacancies of low-index (100), (110), and (111) surfaces for A(2)Sn(2)O(7) (A = La, Ce, Pr, Nd, Pm, Sm, Eu, or Gd) are investigated to gain insights into surface-related phenomena. The results reveal that (111) surfaces with A(3)SnO(8) and ASn(3)O(6) terminations exhibit lower surface energies, indicating their stability. In addition, (110) surfaces with A(2)Sn(2)O(8) and A(2)Sn(2)O(6) terminations could also form. The structural stability of these surface structures mainly depends on the number of broken bonds, while the local coordination environment has a minor contribution. Moreover, oxygen vacancies are found to segregate on the surface layer due to the lower energy of breaking bonds during oxygen vacancy formation and the larger relaxation space compared to the bulk counterpart. These findings are valuable for optimizing the performance of these compounds through surface engineering.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Artem Soshnikov, Ambarish Kulkarni, Nir Goldman
Summary: This study investigates the possible mechanisms for the formation of metal hydride in uranium and highlights the importance of hydrogen monolayer coverage and applied tensile strain on hydriding kinetics. By studying previously overlooked phenomena, foundational insights into the initial steps of this complex process are provided.
Article
Energy & Fuels
Yuchen Liu, Djafar Chabane, Omar Elkedim
Summary: In this study, the structure, phase stability, and electronic structure of La4MgNi19 alloy with partial substitution of La by Pr, Sm, Gd, Nd and Co substitution of Ni were investigated using density functional theory. The calculation results showed that La4MgNi19 alloy exhibited negative enthalpy of formation, indicating thermodynamic stability. When La was substituted, Pr, Nd, Sm, and Gd preferably occupied the La(4f) site. The addition of doping elements reduced the phase stability, with Pr substituted La4MgNi19 showing the highest structural stability. Co substitution of Ni destabilized the crystal structure, and the system still exhibited metallic character after substitution.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Maxime Dottor, Jean-Claude Crivello, Laetitia Laversenne, Jean -Marc Joubert
Summary: The Hf-H(D) system was investigated using in situ neutron diffraction to understand its behavior under different compositions and temperatures. This study provided new insights into the phase existence and phase diagram of the system. Two major findings were the discovery of a new phase (gamma, PtS structure type) similar to the monohydride found in the H-Zr system, and the determination of the structure of the 6' phase, which is an ordered superstructure of the 6 phase (CaF2 structure type). Phase relations were established, and a new phase diagram was proposed.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Jun Tang, Ruizhi Qiu, Jinfan Chen, Pengchuang Liu, Bingyun Ao
Summary: This study investigates the diffusion of hydrogen in stoichiometric plutonium dihydride and non-stoichiometric compounds containing tetrahedral hydrogen vacancies from first principles, revealing that the dominant diffusion mechanism is greatly influenced by temperature and composition.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Nanlin Xu, Yan Chen, Shanjun Chen, Weibin Zhang, Song Li, Ruijie Song, Jingyi Zhang
Summary: This study comprehensively investigates the properties of new perovskite hydrides XVH3 using density functional theory (DFT). The results show that XVH3 compounds have thermodynamic and mechanical stability, and they are brittle materials. The bonding type of these compounds is closer to ionic bonding, and they are insulators with ferromagnetic properties. Furthermore, these compounds exhibit high absorption rates in the ultraviolet region.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Zhaopeng Hao, Yuan Qiu, Yihang Fan, Wencang Fu
Summary: In this study, a WCCo model doped with rare earth elements was established and optimized using first-principles method. The elastic constants, electronic properties, and thermodynamic properties of the doped WC-Co were calculated. The results indicate that the comprehensive performance of cemented carbide materials improved significantly after doping with rare earth elements.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2021)
Article
Physics, Condensed Matter
A. P. Aslla-Quispe, R. H. Miwa, J. D. S. Guerra
Summary: In this study, ab-initio spin-polarized Density Functional Theory plus U was used to investigate the electronic and magnetic properties of doped barium titanate with different Europium concentrations. The results show that the bandgap energy and dielectric properties decrease with increasing doping concentration, while the spontaneous electric polarization increases.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Burcak Boztemur, Mubashir Mansoor, Faruk Kaya, Mantao Huang, Emre Tekoglu, M. Lutfi Ovecoglu, Ju Li, Duygu Agaogullari
Summary: By strain engineering, NdB6 can be made highly ductile, contrary to the belief that borides are always brittle. This study investigates the structural and mechanical properties of NdB6 and successfully synthesizes superplastic nanostructured NdB6 ceramic powders.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Jing Zhang, Chunming Su, Xianpei Chen, Hanze Liu, Lifeng Zhang
Summary: The study investigates the pitting corrosion of Al deoxidation steel treated with rare earth element (La) using first-principles calculations. Results show that doping La element improves the corrosion resistance by modifying Cr oxide into Al oxide, with LaAlO3 inclusion exhibiting better corrosion resistance compared to Al2O3.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Physics, Applied
Dmitrii Moldarev, Levin Stolz, Marcos V. Moro, Sigurbjorn M. Adalsteinsson, Ioan-Augustin Chioar, Smagul Zh. Karazhanov, Daniel Primetzhofer, Max Wolff
Summary: The study shows the dependence of the photochromic effect on environment and triggering light, with the first darkening/bleaching cycle of freshly grown films accompanied by the release of weakly bound hydrogen. There is no further exchange of material with the environment in consecutive photochromic cycles. Moreover, the kinetics of bleaching is reported to be dependent on the gas environment after darkening with light of energies below the optical bandgap of the film.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Energy & Fuels
Bhanu Chettri, Prasanta Kumar Patra, Zosiamliana Renthlei, Amel Laref, Dibya Prakash Rai
Summary: The hydrogen storage properties of the bilayer h-BN/Gr heterostructure were studied using density functional theory calculations. The results show that the material has the potential to be used for hydrogen storage, with high gravimetric density and modulation of adsorption by van der Waals and electrostatic interactions.
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)