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Nuclear Materials and Their Derivatives: Synthesis, Structure, and Properties

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A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Physics".

Deadline for manuscript submissions: 10 August 2024 | Viewed by 7269

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Special Issue Editors

Prof. Dr. Bao-Tian Wang

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Guest Editor

Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China
Interests: actinides; superconductivity; thermoelectric; first-principles; neutron scattering; topological states
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Tao Gao

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Guest Editor

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Interests: actinides; uranium; plutonium; density functional theory

Special Issue Information

Dear Colleagues,

Nuclear materials and their derivatives are important for nuclear energy and related applications. Developing and optimizing nuclear materials have greatly facilitated the development of fusion reactors, fission reactors, and similar environments including neutron sources. Structure, phase transition, stability, mechanical and thermodynamic properties, lattice dynamic properties, neutron and charged particle radiation effects of the entire fuel cycle, actinides and their compounds under different external conditions need careful investigation. Many related synthesis methods and simulation techniques are in development. The deep physical insights and theoretical understanding have greatly promoted further developments and applications of nuclear materials.

This Special Issue on “Nuclear Materials and Their Derivatives: Synthesis, Structure, and Properties” aims to provide a unique international forum for researchers working in nuclear materials to report their latest endeavors in advancing this field, including new pristine nuclear materials, methods used to improve nuclear materials and their performance, theoretical understanding and physical insights into nuclear materials and their derivatives, synthesis and structural characterization of nuclear materials, computational discovery of new nuclear materials, physical and chemical properties of nuclear materials, and so on.

Prof. Dr. Bao-Tian Wang
Prof. Dr. Tao Gao
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

nuclear materials
actinides
nuclear fuel
nuclear reactor
5f electron
strong correlation
mechanical property
thermodynamic property
lattice dynamics

Published Papers (5 papers)

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Research

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17 pages, 3038 KiB

Open AccessArticle

First-Principle Studies on Local Lattice Distortions and Thermodynamic Properties in Non-Stoichiometric Thorium Monocarbide

by Qianglin Wei, Lin Zhu, Yiyuan Wu, Yibao Liu and Baotian Wang

Materials 2023, 16(23), 7484; https://doi.org/10.3390/ma16237484 - 02 Dec 2023

Viewed by 740

Abstract

Thorium monocarbide (ThC) is interesting as an alternative fertile material to be used in nuclear breeder systems and thorium molten salt reactors because of its high thermal conductivity, good irradiation performance, and wide homogeneous composition range. Here, the influence of carbon vacancy site and concentration on lattice distortions in non-stoichiometric ThC₁₋_x (x = 0, 0.03125, 0.0625, 0.125, 0.1875, 0.25, or 0.3125) is systematically investigated using first-principle calculations by the projector augmented wave (PAW) method. The energy, mechanical parameters, and thermodynamic properties of the ThC_1-x system are calculated. The results show that vacancy disordering has little influence on the total energy of the system at a constant carbon vacancy concentration using the random substitution method. As the concentration of carbon vacancies increases, significant lattice distortion occurs, leading to poor structural stability in ThC_1−x systems. The changes in lattice constant and volume indicate that ThC_0.75 and ThC_0.96875 represent the boundaries between two-phase and single-phase regions, which is consistent with our experiments. Furthermore, the structural phase of ThC_1−x (x = 0.25–0.3125) transforms from a cubic to a tetragonal structure due to its ‘over-deficient’ composition. In addition, the elastic moduli, Poisson’s ratio, Zener anisotropic factor, and Debye temperature of ThC_1-x approximately exhibit a linear downward trend as x increases. The thermal expansion coefficient of ThC_1−x (x = 0–0.3125) exhibits an obvious ‘size effect’ and follows the same trend at high temperatures, except for x = 0.03125. Heat capacity and Helmholtz free energy were also calculated using the Debye model; the results showed the C vacancy defect has the greatest influence on non-stoichiometric ThC_1−x. Our results can serve as a theoretical basis for studying the radiation damage behavior of ThC and other thorium-based nuclear fuels in reactors. Full article

(This article belongs to the Special Issue Nuclear Materials and Their Derivatives: Synthesis, Structure, and Properties)

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10 pages, 5083 KiB

Open AccessArticle

Ab Initio Molecular Dynamics Study of Electron Excitation Effects on UO₂ and U₃Si

by Ruoyan Jin, Siqin Zhao and Haiyan Xiao

Materials 2023, 16(21), 6911; https://doi.org/10.3390/ma16216911 - 27 Oct 2023

Viewed by 650

Abstract

In this study, an ab initio molecular dynamics method is employed to investigate how the microstructures of UO₂ and U₃Si evolve under electron excitation. It is found that the U₃Si is more resistant to electron excitation than UO₂ at room temperature. UO₂ undergoes a crystalline-to-amorphous structural transition with an electronic excitation concentration of 3.6%, whereas U₃Si maintains a crystalline structure until an electronic excitation concentration reaches up to 6%. Such discrepancy is mainly due to their different electronic structures. For insulator UO₂, once valence U 5f electrons receive enough energy, they are excited to the conduction bands, which induces charge redistribution. Anion disordering is then driven by cation disordering, eventually resulting in structural amorphization. As for metallic U₃Si, the U 5f electrons are relatively more difficult to excite, and the electron excitation leads to cation disordering, which eventually drives the crystalline-to-amorphous phase transition. This study reveals that U₃Si is more resistant to electron excitation than UO₂ under an irradiation environment, which may advance the understanding of related experimental and theoretical investigations to design radiation-resistant nuclear fuel uranium materials. Full article

(This article belongs to the Special Issue Nuclear Materials and Their Derivatives: Synthesis, Structure, and Properties)

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16 pages, 13005 KiB

Open AccessArticle

Mechanical Properties and Deformation Mechanisms of Nanocrystalline U-10Mo Alloys by Molecular Dynamics Simulation

by Xuelian Ou, Yanxin Shen, Yue Yang, Zhenjiang You, Peng Wang, Yexin Yang and Xiaofeng Tian

Materials 2023, 16(13), 4618; https://doi.org/10.3390/ma16134618 - 27 Jun 2023

Viewed by 1209

Abstract

U-Mo alloys were considered to be the most promising candidates for high-density nuclear fuel. The uniaxial tensile behavior of nanocrystalline U-10Mo alloys with average grain sizes of 8–23 nm was systematically studied by molecular dynamics (MD) simulation, mainly focusing on the influence of average grain size on the mechanical properties and deformation mechanisms. The results show that Young’s modulus, yield strength and ultimate tensile strength follow as average grain size increases. During the deformation process, localized phase transitions were observed in samples. Grain boundary sliding and grain rotation, as well as twinning, dominated the deformation in the smaller and larger grain sizes samples, respectively. Increased grain size led to greater localized shear deformation, resulting in greater stress drop. Additionally, we elucidated the effects of temperature and strain rate on tensile behavior and found that lower temperatures and higher strain rates not only facilitated the twinning tendency but also favored the occurrence of phase transitions in samples. Results from this research could provide guidance for the design and optimization of U-10Mo alloys materials. Full article

(This article belongs to the Special Issue Nuclear Materials and Their Derivatives: Synthesis, Structure, and Properties)

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12 pages, 8774 KiB

Open AccessArticle

High-Temperature Mechanical and Dynamical Properties of γ-(U,Zr) Alloys

by Jiang-Jiang Ma, Xue-Fen Han, Xiao-Xiao Cai, Ruizhi Qiu, Olle Eriksson, Ping Zhang and Bao-Tian Wang

Materials 2023, 16(7), 2623; https://doi.org/10.3390/ma16072623 - 26 Mar 2023

Cited by 2 | Viewed by 1618

Abstract

High-temperature body-centered cubic (BCC)

γ

-U is effectively stablized by

γ

-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However, relatively little research has focused on

γ

-(U,Zr) alloys due to their instability at room temperature. The [...] Read more.

High-temperature body-centered cubic (BCC)

γ

-U is effectively stablized by

γ

-(U,Zr) alloys that also make it feasible to use it as a nuclear fuel. However, relatively little research has focused on

γ

-(U,Zr) alloys due to their instability at room temperature. The effect of Zr composition on its mechanical properties is not clear yet. Herein, we perform molecular dynamics simulations to investigate the mechanical and dynamical stabilities of

γ

-(U,Zr) alloys under high temperatures, and we calculate the corresponding lattice constants, various elastic moduli, Vickers hardness, Debye temperature, and dynamical structure factor. The results showed that

γ

-U,

β

-Zr, and

γ

-(U,Zr) are all mechanically and dynamically stable at 1200 K, which is in good agreement with the previously reported high-temperature phase diagram of U-Zr alloys. We found that the alloying treatment on

γ

-U with Zr can effectively improve its mechanical strength and melting points, such as Vickers hardness and Debye temperature, making it more suitable for nuclear reactors. Furthermore, the Zr concentrations in

γ

-(U,Zr) alloys have an excellent effect on these properties. In addition, the dynamical structure factor reveals that

γ

-U shows different structural features after alloying with Zr. The present simulation data and insights could be significant for understanding the structures and properties of UZr alloy under high temperatures. Full article

(This article belongs to the Special Issue Nuclear Materials and Their Derivatives: Synthesis, Structure, and Properties)

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Review

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24 pages, 4838 KiB

Open AccessReview

Mechanisms of Hydride Nucleation, Growth, Reorientation, and Embrittlement in Zirconium: A Review

by Yu-Jie Jia and Wei-Zhong Han

Materials 2023, 16(6), 2419; https://doi.org/10.3390/ma16062419 - 17 Mar 2023

Cited by 8 | Viewed by 2436

Abstract

Zirconium (Zr) hydrides threaten the reliability of fuel assembly and have repeatedly induced failures in cladding tubes and pressure vessels. Thus, they attract a broad range of research interests. For example, delayed hydride cracking induced a severe fracture and failure in a Zircaloy-2 pressure tube in 1983, causing the emergency shutdown of the Pickering nuclear reactor. Hydride has high hardness and very low toughness, and it tends to aggregate toward cooler or tensile regions, which initiates localized hydride precipitation and results in delayed hydride cracking. Notably, hydride reorientation under tensile stress substantially decreases the fracture toughness and increases the ductile-to-brittle transition temperature of Zr alloys, which reduces the safety of the long-term storage of spent nuclear fuel. Therefore, improving our knowledge of Zr hydrides is useful for effectively controlling hydride embrittlement in fuel assembly. The aim of this review is to reorganize the mechanisms of hydride nucleation and growth behaviors, hydride reorientation under external stress, and hydride-induced embrittlement. We revisit important examples of progress of research in this field and emphasize the key future aspects of research on Zr hydrides. Full article

(This article belongs to the Special Issue Nuclear Materials and Their Derivatives: Synthesis, Structure, and Properties)

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