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

A Special Issue of Materials (ISSN 1996-1944) belonging to the section "Materials Physics".

Deadline for manuscript submissions: 20 October 2026 | Viewed by 731

Editors

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

Special Issue Information

Dear Colleagues, 

Nuclear materials and their derivatives are important for nuclear energy and related applications. Developing and optimizing nuclear materials has 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. Deep physical insights and theoretical understanding have greatly promoted further developments and applications of nuclear materials.

This Second Edition is a continuation of the Special Issue on “Nuclear Materials and Their Derivatives: Synthesis, Structure, and Properties”, which 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, etc.

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

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Keywords

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

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Research

17 pages, 3011 KB  
Article
First-Principles Investigation of Helium Incorporation Effects on the Structural Stability and Electrochemical Performance of Thorium-Based Mixed Oxide Nuclear Fuels
by Lin Zhu, Shi Zhao, Ziyu Cheng, Shiqi Sheng, Yibao Liu, Qianglin Wei and Bao-Tian Wang
Materials 2026, 19(18), 3828; https://doi.org/10.3390/ma19183828 - 8 Sep 2026
Viewed by 227
Abstract
Helium accumulation is a major contributor to swelling, gas release, and mechanical degradation in oxide nuclear fuels under irradiation. This study employs first-principles density functional theory (DFT) to investigate helium behavior in thorium-based mixed oxide (MOX) fuels. A series of (Th1−x [...] Read more.
Helium accumulation is a major contributor to swelling, gas release, and mechanical degradation in oxide nuclear fuels under irradiation. This study employs first-principles density functional theory (DFT) to investigate helium behavior in thorium-based mixed oxide (MOX) fuels. A series of (Th1−xPux)O2 and (Th1−xUx)O2 solid solutions (x = 0, 0.25, 0.5, 0.75, and 1) was constructed, and the corresponding ground-state configurations were determined through total-energy minimization. The effects of 4.167 at.% helium incorporation on structural stability, electronic structure, elastic response, and thermal expansion were evaluated. Helium migration in ThO2, PuO2, and UO2 was further investigated at octahedral interstitial, metal-vacancy, and oxygen-vacancy sites. Positive helium incorporation energies indicated that helium incorporation is energetically unfavorable for all compositions. Vegard-like behavior was preserved for lattice constants and metal–oxygen bond lengths. The 2.06 eV band gap of UO2 disappeared after helium incorporation, whereas band-gap variations in most MOX compositions remained below 0.7 eV. Helium reduced the bulk moduli of (Th0.75U0.25)O2 and UO2 by 3.75% and 7.94%, respectively. Thermal expansion coefficients followed the order αL-UO2 > αL-PuO2 > αL-ThO2, with αL of UO2 nearly doubling. Metal vacancies acted as helium traps, whereas adjacent oxygen vacancies provided the lowest migration barrier of 0.42 eV. These results indicate that increasing ThO2 content improves the resistance of MOX fuels to helium-induced degradation. Full article
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