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Experimental and Theoretical Studies on the Physical Properties of Materials for Nuclear Engineering

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A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Materials Science and Engineering".

Deadline for manuscript submissions: 31 October 2025 | Viewed by 2598

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Special Issue Editors

Dr. Leonid Burakovsky

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Guest Editor

Theoretical Division, T-1, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Interests: phase diagram of condensed matter; equation of state; phase transitions; topological properties of condensed matter, linear defects: dislocations, disclinations, defect-mediated phase transitions, geometrical frustration; amorphous, granular, and polycrystalline matter; shock waves in granular and polycrystalline materials; analytic modeling of the physical properties of condensed matter; molecular dynamics (MD) simulations, both classical (MolDy, DL−POLY) and first-principles quantum (VASP); phase diagram studies; high pressure–high temperature polymorphism
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Dr. Alexander I. Landa

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Guest Editor

Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
Interests: actinides and nuclear fuels; electronic structure; metals and alloys
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue of MDPI’s journal Applied Sciences is devoted to forefront research on the physical properties of materials for nuclear engineering. Renewed interest in the potential of nuclear energy to contribute to a sustainable worldwide energy mix is strengthening the need for the peaceful uses of nuclear energy and, in particular, the need for an effective exchange of information as well as collaborative research and development on advanced nuclear power technologies. The collection and dissemination of up-to-date scientific and technical data is of particular interest, in view of knowledge preservation and transmission to the next generation of scientists and engineers.

The purpose of this Special Issue is the creation of a collection of publications that represents recent advances on the data of thermophysical properties needed in nuclear power engineering, viz. data for nuclear fuels (metallic and ceramic), coolants (gases, light water, heavy water, and liquid metals), moderators, absorbers, and structural materials. Special attention will be given to the correlations and equations that are needed for the estimation of material properties, including thermodynamic properties (density, enthalpy, specific heat capacity, melting and boiling points, heat of fusion and vaporization, vapor pressure, thermal expansion, and surface tension), and transport properties (thermal conductivity and thermal diffusivity, viscosity, integral thermal conductivity, electrical resistivity, and emissivity). The detailed material properties for both solid and liquid states will also be of interest.

Another purpose of this Special Issue is to advise the community, in terms of adequate data, on reducing nuclear power plant capital costs and construction periods while further improving performance, safety, and proliferation resistance, as well as on carrying out activities related to other applications of nuclear energy, such as seawater desalination, hydrogen production, and other process heat applications.

Research papers and review articles that represent the most recent advances in both experimental and theoretical studies on materials for nuclear engineering, in the form of original research, are welcome to be submitted to this Special Issue.

Dr. Leonid Burakovsky
Dr. Alexander I. Landa
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.

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Keywords

materials for nuclear engineering
nuclear fuels (metallic and ceramic)
coolants (gases, light water, heavy water, and liquid metals)
moderators, absorbers, and structural materials
thermodynamic properties (density, enthalpy, specific heat capacity, melting and boiling points, heat of fusion and vaporization, vapor pressure, thermal expansion, and surface tension)
transport properties (thermal conductivity and thermal diffusivity, viscosity, integral thermal conductivity, electrical resistivity, and emissivity)
solid and liquid states

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Research

22 pages, 10925 KiB

Open AccessArticle

The Effect of Microstructural Changes in Nickel-Based Alloys on Their Corrosion Resistance in Molten Halides: A Consideration of Prospective Structural Materials for Molten Salt Reactors

by Anastasia I. Trubcheninova, Aleksander V. Abramov, Ruslan R. Alimgulov, Ilya B. Polovov and Vladimir A. Volkovich

Appl. Sci. 2025, 15(9), 4753; https://doi.org/10.3390/app15094753 - 25 Apr 2025

Viewed by 256

Abstract

Corrosion of nickel alloys in molten salts is a complex process dependent on many factors. The paper describes the influence of microstructural changes in several nickel-based alloys (Hastelloy^® G-35^®, VDM^® Alloy 59, KhN62M-VI, Hastelloy^® B-3^®) on the mechanism of their corrosion in molten fluoride salts. The corrosion experiments were performed in LiF–NaF–KF and (LiF–NaF–KF) + UF₄ melts at 550–750 °C. Formation of excess secondary phases along the grain boundaries of the alloys led to heterogeneity of the alloy microstructure. As a result of these changes, microgalvanic couples formed on the surface of the alloys, leading to the development of intergranular corrosion upon contact with molten electrolytes. Secondary phases acted as microanodes or microcathodes depending on a number of factors. Formation and composition of the secondary phases affected the depth and extent of the corrosion damage to nickel alloys. Full article

(This article belongs to the Special Issue Experimental and Theoretical Studies on the Physical Properties of Materials for Nuclear Engineering)

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18 pages, 5181 KiB

Open AccessArticle

Analytic Model for U-Nb Liquidus and U-6Nb Melting Curve

by Leonid Burakovsky, Dean L. Preston and Andrew A. Green

Appl. Sci. 2025, 15(7), 3763; https://doi.org/10.3390/app15073763 - 29 Mar 2025

Viewed by 179

Abstract

Uranium–niobium (U-Nb) alloys, used in a variety of industrial and energy applications that require high density, ductility, and good corrosion resistance, comprise a highly complex, multiphasic system with a phase diagram well established through decades of extensive experimental and theoretical research. They are also one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. The key factor determining the performance and safety of a metallic fuel such as U-Nb is its operational limits in the application environment, which are closely related to material’s structure and thermodynamic stability. They are in turn closely related to the ambient (zero-pressure) melting point

(T_{m});

thus,

T_{m}

is an important engineering parameter. However, the current knowledge of

T_{m}

of the U-Nb system is limited, as the only experimental study of its Nb-rich portion dates back to 1958. In addition, it has not yet been adequately modeled based on general thermodynamics principles or using an equation-of-state approach. In this study, we present a theoretical model for the melting curve (liquidus) of a mixture, and apply it to U-Nb, which is considered as a mixture of pure U and pure Nb. The model uses the known melting curves of pure constituents as an input and predicts the melting curve of their mixture. It has only one free parameter, which must be determined independently. The ambient liquidus of U-Nb predicted by the model appears to be in good agreement with the available experimental data. We calculate the melting curve (the pressure dependence of

T_{m}

) of pure U using ab initio quantum molecular dynamics (QMD), the knowledge of which is required for obtaining the model parameters for U. We also generalize the new model to nonzero pressure and consider the melting curve of U-6 wt.% Nb (U-6Nb) alloy as an example. The melting curve of U-6Nb alloy predicted by the model appears to be in good agreement with the ab initio melting curve obtained from our QMD simulations. We suggest that the U-18Nb alloy can be considered as a proxy for protactinium (Pa) and demonstrate that the melting curves of U-18Nb and Pa are in good agreement with each other. Full article

(This article belongs to the Special Issue Experimental and Theoretical Studies on the Physical Properties of Materials for Nuclear Engineering)

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13 pages, 1635 KiB

Open AccessArticle

The Correlation Factors and Mechanisms of Diffusion for P and S in the Cu Single Crystal

by Cláudio M. Lousada and Pavel A. Korzhavyi

Appl. Sci. 2025, 15(6), 3305; https://doi.org/10.3390/app15063305 - 18 Mar 2025

Viewed by 211

Abstract

The full description of the mechanisms for the diffusion of substitutional impurities requires an account of the correlation of the atomic jumps. This study investigated the diffusion of phosphorus (P) and sulfur (S) in the fcc copper (Cu) single crystal using density functional theory (DFT). Vacancy formation energies and impurity–vacancy interactions were calculated, revealing attractive interactions of P and S with the vacancies. The attractive interactions between S and a vacancy were roughly twice as strong as those between P and a vacancy. The 5-frequency—or 5-jump—model was employed to describe the correlation effects during diffusion. The potential energy profiles and activation energies were determined for the different jump paths necessary for the model and to account for all the correlation effects in substitutional impurity diffusion in the single crystal. The results indicated that S diffuses significantly faster than P in Cu, primarily due to lower activation energies for certain jump paths and a more favorable vacancy–impurity interaction. This occurs because when bonding with the crystal, S tends to prefer atomic sites with larger volumes and more asymmetric geometric arrangements when compared to P. This favors the interactions between S and the vacancies, and reduces friction with the matrix during the diffusion of S. The effective diffusion coefficients were calculated and compared with experimental data. The findings provide insights into the diffusion mechanisms of P and S in Cu and how these can be affected by the presence of extended defects such as grain boundaries. Full article

(This article belongs to the Special Issue Experimental and Theoretical Studies on the Physical Properties of Materials for Nuclear Engineering)

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20 pages, 7555 KiB

Open AccessArticle

Atomistic Investigation of Plastic Deformation and Dislocation Motion in Uranium Mononitride

by Mohamed AbdulHameed, Benjamin Beeler and Antoine Claisse

Appl. Sci. 2025, 15(5), 2666; https://doi.org/10.3390/app15052666 - 1 Mar 2025

Viewed by 762

Abstract

Uranium mononitride (UN) is a promising advanced nuclear fuel due to its high thermal conductivity and high fissile density. However, many aspects of its mechanical behavior, particularly at reactor-relevant conditions, remain unclear. In this study, molecular dynamics (MD) simulations were employed to investigate [...] Read more.

\frac{1}{2} ⟨ 110 ⟩ {110}

, aligning with experimental data. On the other hand, the Tseplyaev potential predicts slip to primarily occur on

\frac{1}{2} ⟨ 110 ⟩ {111}

. MD simulations of stress–strain behavior were used to estimate the nanoindentation hardness, revealing that the Kocevski potential accurately predicts hardness even though it fails to model dynamic plasticity. Complete dislocation mobility functions have been fitted for the edge and screw dislocations in both the thermally activated and phonon-drag regimes. The 300 K linear mobility of the edge dislocation using the Tseplyaev potential was found to be 817

{Pa}^{- 1} \cdot s^{- 1}

, whereas that of the screw dislocation using the Kocevski potential was found to be 4546

{Pa}^{- 1} \cdot s^{- 1}

. At intermediate stresses, we observed that the subsonic steady-state motion of the edge dislocation in UN is intermittently interrupted by velocity jumps, reaching the average sound velocity. Finally, the threshold Schmid stress is calculated as 179–197 MPa, which gives an upper-limit estimate of the uniaxial yield stress of polycrystalline UN of 548–603 MPa. These findings, including the fitted dislocation mobility function, provide essential input for future plasticity and dislocation dynamics models of nuclear fuels. Full article

(This article belongs to the Special Issue Experimental and Theoretical Studies on the Physical Properties of Materials for Nuclear Engineering)

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14 pages, 3263 KiB

Open AccessArticle

Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling

by Alexander Landa, Per Söderlind, John Roehling and Joseph T. McKeown

Appl. Sci. 2025, 15(2), 896; https://doi.org/10.3390/app15020896 - 17 Jan 2025

Cited by 1 | Viewed by 747

Abstract

We present thermodynamic properties for liquid uranium obtained from classical molecular dynamics (MD) simulations and the first-principles theory. The coexisting phases method incorporated within MD modeling defines the melting temperature of uranium in good agreement with the experiment. The calculated melting enthalpy is in agreement with the experimental range. Classical MD simulations show that ionic contribution to the total specific heat of uranium does not depend on temperature. The density of states at the Fermi level, which is a crucial parameter in the determination of the electronic contribution to the total specific heat of liquid uranium, is calculated by ab initio all electron density functional theory (DFT) formalism applied to the atomic configurations generated by classical MD. The calculated specific heat of liquid uranium is compared with the previously calculated specific heat of solid γ-uranium at high temperatures. The liquid uranium cannot be supercooled below T_sc ≈ 800 K or approximately about 645 K below the calculated melting point, although, the self-diffusion coefficient approaches zero at T_D ≈ 700 K. Uranium metal can be supercooled about 1.5 times more than it can be overheated. The features of the temperature hysteresis are discussed. Full article

(This article belongs to the Special Issue Experimental and Theoretical Studies on the Physical Properties of Materials for Nuclear Engineering)

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