Thak Snag Byun, Jesse W. Werden, Timothy G. Lach, Nick G. Russell, Annabelle.G. Le Coq, Kory D. Linton
{"title":"Strength and ductility of additively manufactured 316L stainless steel: Impact of neutron irradiation and data variability","authors":"Thak Snag Byun, Jesse W. Werden, Timothy G. Lach, Nick G. Russell, Annabelle.G. Le Coq, Kory D. Linton","doi":"10.1016/j.jnucmat.2025.155956","DOIUrl":"10.1016/j.jnucmat.2025.155956","url":null,"abstract":"<div><div>This article presents the mechanical properties of additively manufactured (AM) 316L stainless steel processed via the laser powder bed fusion (LPBF) method, focusing on the effects of neutron irradiation on mechanical properties and the variability in strength and ductility data. The rapid melting-solidification process and multiple heating-cooling cycles inherent in LPBF typically result in a fine, metastable microstructure with significant local variability. AM 316L builds of varying thicknesses were fabricated, and SS-J3 miniature tensile specimens were machined from six different locations. These specimens were irradiated with fast neutrons to doses of 2 and 10 dpa at target temperatures of 300 °C and 600 °C. Post-irradiation tensile tests were conducted at room temperature, 300 °C, and 600 °C. Compared to conventional 316L stainless steel, AM 316L exhibited higher initial strength but lower ductility. Irradiation at 300 °C caused significant hardening and prompt necking at yield, with limited uniform ductility, although embrittlement was not observed up to 10 dpa. While neutron irradiation, particularly at 600 °C, increased the variability in strength and ductility data, no clear dependence of mechanical properties on build thickness or sampling location was found—contrary to the conventional perception that AM materials may exhibit high property variability. Furthermore, we observed that the variability in property data for LPBF-processed 316L was relatively low compared to that of wrought 316L stainless steel. This reduced variability in AM 316L steel may be attributed to its highly metastable, stress-containing microstructure, which is discussed in the context of general tensile property variations.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155956"},"PeriodicalIF":2.8,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144240954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yanbo Wang , Zhipeng Wang , Shuai Deng , Haocheng Guo , Yi Liu , Shengdong Zhang , Zhentao Zhang , Yaxin Feng , Yuchuan Zhang , Ling Chen
{"title":"Synthesis of B2O3-Bi2O3-ZnO glass-(Ag)iodosodalite by iodine loaded silver-coated silica gel","authors":"Yanbo Wang , Zhipeng Wang , Shuai Deng , Haocheng Guo , Yi Liu , Shengdong Zhang , Zhentao Zhang , Yaxin Feng , Yuchuan Zhang , Ling Chen","doi":"10.1016/j.jnucmat.2025.155938","DOIUrl":"10.1016/j.jnucmat.2025.155938","url":null,"abstract":"<div><div>Efficient immobilization of <sup>129</sup>I is of great significance for the development of the nuclear industry due to its long half-life and high mobility in the environment. Aiming at radioactive iodine-adsorbed waste treatment, iodine-loaded silver-coated silica gel was immobilized into B₂O₃-Bi₂O₃-ZnO glass-(Ag)iodosodalite with varying Al/Si ratios and glass content. XRD results showed that increasing the Al/Si ratio can reduce the formation temperature and inhibit the decomposition of iodosodalite at high temperatures, while the addition of borate glass content reduces the formation temperature of (Ag) iodosodalite from 800 °C to 500 °C. The synthesized B₂O₃-Bi₂O₃-ZnO glass-(Ag) iodosodalite consists of irregular grains with an I content of 11.8 wt. %, indicating that 92.2 % of I ions are immobilized and only 7.8 % escape. Chemical stability analysis indicates that the iodine leaching rate is on the order of 10⁻⁶ g/(m²·d).</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155938"},"PeriodicalIF":2.8,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Caroline Denier , Arthur Tourneix , Jules Delacroix , Romain Le Tellier , Pascal Piluso , Emmanuel de Bilbao
{"title":"Density and surface tension of U1-xZrxO2-y with different oxidation state: measurement and modelling at high temperature for nuclear severe accident applications","authors":"Caroline Denier , Arthur Tourneix , Jules Delacroix , Romain Le Tellier , Pascal Piluso , Emmanuel de Bilbao","doi":"10.1016/j.jnucmat.2025.155928","DOIUrl":"10.1016/j.jnucmat.2025.155928","url":null,"abstract":"<div><div>During a nuclear severe accident, the high temperature reached by the core, above 2000 K, can lead to its melting, forming a material called “corium”. The behaviour of this corium and its thermophysical properties is required to improve knowledge about nuclear severe accidents and develop mitigation tools.</div><div>In this work, we focused on two corium thermophysical properties: density and surface tension. The surface tension is highly involved in the jet fragmentation, which influences the power released during a steam explosion, whereas the density is of major importance in the stratification phenomena.</div><div>Experimental data were measured using the maximum bubble pressure method. Several compositions of U<sub>1-x</sub>Zr<sub>x</sub>O<sub>2-y</sub> corium were investigated at temperatures above 2723 K to estimate the evolution of their thermophysical properties with temperature and composition. SEM-EDS analyses, performed after each test, revealed an alteration of the sample composition during the test at liquid state at high temperature. This allowed to estimate the real composition of the sample when its properties were measured. A complementary approach has been used to model corium surface tension, based on Butler’s equation.</div><div>The first results obtained show a decrease of the surface tension when the U/Zr ratio or the Zr oxidation degree of the corium increases. The original coupling between the measured data and the modelling using Butler’s equation promises insightful data over extended temperature and composition domains.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155928"},"PeriodicalIF":2.8,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Anshul Kamboj , Md Minaruzzaman , Kaustubh Bawane , Lingfeng He , Lin Shao , J. Matthew Mann , Marat Khafizov , Yongfeng Zhang , Miaomiao Jin , David H. Hurley , Boopathy Kombaiah
{"title":"Faulted and Perfect Loop Evolution in Single Crystal Thorium Dioxide under High-Temperature Proton Irradiation","authors":"Anshul Kamboj , Md Minaruzzaman , Kaustubh Bawane , Lingfeng He , Lin Shao , J. Matthew Mann , Marat Khafizov , Yongfeng Zhang , Miaomiao Jin , David H. Hurley , Boopathy Kombaiah","doi":"10.1016/j.jnucmat.2025.155955","DOIUrl":"10.1016/j.jnucmat.2025.155955","url":null,"abstract":"<div><div>Nuclear fuels experience a pronounced microstructural evolution leading to reduction in thermal conductivity, changes in mechanical properties, and impacting their ability to retain fission products in operational environments, significantly affecting reactor’s performance. Such changes result primarily from accumulation of fission products in the form of solid precipitates and inert gas bubbles, and fuel restructuring upon accumulation of radiation-induced defects. Particularly within the realm of radiation damage, the formation and evolution of faulted loops play a critical role in subsequent evolution of dislocations, grain subdivision and recrystallization degrading fuel’s physical properties. This research focused on the dynamics of faulted and perfect loops, alongside the unfaulting process, in single crystal ThO<sub>2</sub> subjected to proton-irradiation at doses of 0.42, 0.62, and 0.74 dpa at 1000 °C. Transmission electron microscopy characterization and cluster dynamics modeling were employed to uncover the mechanisms of nucleation and growth, and unfaulting of faulted loops, which are crucial in driving the evolution of defects. In this study, our findings suggested that the critical diameter for faulted loop unfaulting was approximately 2 nm. Moreover, the rate of unfaulting was found to scale linearly with the dislocation loop density and quadratically with the loop radius from the modeling results, highlighting the intricate dependence of defect evolution on microstructural parameters.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155955"},"PeriodicalIF":2.8,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270310","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Gaoxue Wang , Bo Li , Ping Yang , Theodore M. Besmann , David A. Andersson
{"title":"Coordination-driven mixing behavior of corrosion and fission products in NaCl-UCl₃ molten salt","authors":"Gaoxue Wang , Bo Li , Ping Yang , Theodore M. Besmann , David A. Andersson","doi":"10.1016/j.jnucmat.2025.155949","DOIUrl":"10.1016/j.jnucmat.2025.155949","url":null,"abstract":"<div><div>Molten salts play a crucial role in Generation IV nuclear energy technology, with chloride salts like NaCl-UCl<sub>3</sub> garnering significant attention due to their distinctive properties and potential applications in fast-spectrum molten salt reactors (MSRs). The corrosive nature of molten salts can cause the dissolution of structural materials, leading to the formation of new species in molten chlorides. In addition, the radioactive decay of nuclear fuels results in the accumulation of fission products in the salts. Understanding the behavior of these corrosion and fission products and their impacts on the properties of molten salts is critical for the design of MSRs. This paper presents a systematic study on the properties of eutectic NaCl-UCl<sub>3</sub> molten salt in the presence of corrosion products (CrCl<sub>2</sub> and CrCl<sub>3</sub>) and fission products (CsCl and SrCl<sub>2</sub>) utilizing <em>ab initio</em> molecular dynamics (AIMD) simulations. We focus on essential structural and thermophysical properties such as density, mixing energy, coordination numbers (CN), and Radial Distribution Functions (RDF) with varying compositions of these corrosion and fission products from 0 % to 15.8 %. It is found that the mixing behavior of these corrosion and fission products is strongly driven by their coordination chemistry in eutectic NaCl-UCl<sub>3</sub>. Both CrCl<sub>2</sub> and SrCl<sub>2</sub> have identical coordination to eutectic NaCl-UCl<sub>3</sub>, thus exhibit negative mixing energies at a lower concentration. In contrast, CsCl exhibits significant different coordination compared to NaCl-UCl<sub>3</sub>, resulting to positive mixing energies. Our results offer valuable insights into the coordination chemistry and mixing behavior of corrosion and fission products in chloride molten salts and provide essential data that can be used as input to property databases to supplement experimental data.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155949"},"PeriodicalIF":2.8,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Junjie Zhou, Tianhao Wu, Yuanyuan Ma, Huijie Yan, Libin Sun, Li Shi
{"title":"High-temperature tensile strength and anisotropic evaluation of fine-grained graphite based on disc compression","authors":"Junjie Zhou, Tianhao Wu, Yuanyuan Ma, Huijie Yan, Libin Sun, Li Shi","doi":"10.1016/j.jnucmat.2025.155934","DOIUrl":"10.1016/j.jnucmat.2025.155934","url":null,"abstract":"<div><div>This study investigated the high-temperature tensile strength and anisotropic behavior of fine-grained nuclear-grade graphite IG-11 by the Brazilian disc compression method. A total of 420 cylindrical specimens were tested across a temperature range from 25<!--> <sup>∘</sup>C to 1000<!--> <sup>∘</sup>C, exploring tensile strength variability in both with-grain (WG) and against-grain (AG) orientations. The experimental results were analyzed using normal and Weibull statistical distributions, emphasizing the three-parameter Weibull model for the superior accuracy in capturing low-failure probability behavior. The findings revealed that tensile strength increased with temperature, stabilizing near 25 MPa at elevated conditions, while WG samples exhibited greater strength consistency compared to AG samples. The anisotropy of IG-11 graphite showed minimal variation under high temperatures. According to the analysis of characteristic values, the results provided critical insights into evaluating the tensile strength of fine-grained graphite, offering practical recommendations for safety assessments in advanced nuclear energy applications.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155934"},"PeriodicalIF":2.8,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Novel use of three-point bend test for determining the threshold stress for hydride reorientation in Zr-2.5%Nb pressure tube material","authors":"T. Narayana Murty , Apu Sarkar , R.N. Singh","doi":"10.1016/j.jnucmat.2025.155920","DOIUrl":"10.1016/j.jnucmat.2025.155920","url":null,"abstract":"<div><div>The formation of hydrides perpendicular to the applied hoop stress is more detrimental in Zr-alloy tubular components, as it reduces fracture toughness and increases the velocity of Delayed Hydride Cracking (DHC). The formation of radial hydrides requires a minimum threshold stress (<span><math><msub><mrow><mi>σ</mi></mrow><mrow><mi>t</mi><mi>h</mi></mrow></msub></math></span>)in the transverse direction of the tube. Conventionally, the threshold stress for radial hydride formation is determined using tapered gauge tensile samples—a labor-intensive process involving tube flattening, warm rolling, stress-relief heat treatment, and post-experiment sample slitting for metallographic analysis. Additionally, values obtained from conventional tapered gauge samples tend to be significantly higher than those from other methods due to the flattening process. To overcome this, a novel method is proposed for determining the threshold stress using three-point bend samples combined with Gaussian Process Regression (GPR). The threshold stress is evaluated and compared with those obtained from various other different methods, highlighting the effectiveness of the proposed approach.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155920"},"PeriodicalIF":2.8,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223168","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Carmen E. Chamberlain , Tyler L. Spano , Rodney D. Hunt , Peter C. Burns , Andrew Miskowiec
{"title":"Rehydration of metastudtite in the alteration kinetics of α– and β–U3O8 in dilute aqueous solutions of hydrogen peroxide","authors":"Carmen E. Chamberlain , Tyler L. Spano , Rodney D. Hunt , Peter C. Burns , Andrew Miskowiec","doi":"10.1016/j.jnucmat.2025.155941","DOIUrl":"10.1016/j.jnucmat.2025.155941","url":null,"abstract":"<div><div>The formation of alteration phases on uranium ore concentrates and used nuclear fuels under oxidizing conditions is key to understanding the potential mobility of radionuclides in the environment and designing optimal storage conditions of materials. However, the time-dependent distribution of alteration phases on α– and β–U<sub>3</sub>O<sub>8</sub> under oxidizing conditions has yet to be explored. Here, crystalline powders of α– and β–U<sub>3</sub>O<sub>8</sub> were submerged in aqueous solutions of hydrogen peroxide (1.6 × 10<sup>−1</sup> to 5.4 × 10<sup>−5</sup> M) with aliquots of solution and solid removed for analysis at 1, 8, 15, 22, 29, 36, 46, 58, 71, and 83 days. Within one day there is significant alteration of U<sub>3</sub>O<sub>8</sub> to the uranyl peroxide metastudtite, [(UO<sub>2</sub>)(O<sub>2</sub>)(H<sub>2</sub>O)<sub>2</sub>], that is replaced by studtite, [(UO<sub>2</sub>)(O<sub>2</sub>)(H<sub>2</sub>O)<sub>2</sub>]·2H<sub>2</sub>O, within a week regardless of the polymorph of U<sub>3</sub>O<sub>8</sub> or the initial concentration of H<sub>2</sub>O<sub>2</sub> in solution, as determined by partial least squares regression (PLSR) of Raman spectra collected from the solids. A dissolution/reprecipitation mechanism is proposed for both the alteration of U<sub>3</sub>O<sub>8</sub> to metastudtite and the subsequent alteration of both U<sub>3</sub>O<sub>8</sub> and metastudtite to studtite. The two polymorphs of U<sub>3</sub>O<sub>8</sub> exhibit similar rates and extents of alteration over time. The rehydration of metastudtite to studtite has not been previously reported and highlights the need for future work to determine the mechanism by which metastudtite is converted to studtite and what other conditions facilitate this rehydration.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155941"},"PeriodicalIF":2.8,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270309","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yushu Yu, Chenglong Qin, Yang Bai, Gang Jiang, Liang Zhao
{"title":"First-principles investigation of H2O2 adsorption and dissociation on the UN (001) surface: thermodynamic effects of temperature and pressure","authors":"Yushu Yu, Chenglong Qin, Yang Bai, Gang Jiang, Liang Zhao","doi":"10.1016/j.jnucmat.2025.155951","DOIUrl":"10.1016/j.jnucmat.2025.155951","url":null,"abstract":"<div><div>The interaction between UN and H<sub>2</sub>O<sub>2</sub>, a key product in high radiation fields, plays a crucial role in understanding the corrosion and stability of UN as an accident-tolerant fuel (ATF). In this study, we investigated the adsorption and dissociation behavior of H<sub>2</sub>O<sub>2</sub> on the UN (001) surface using DFT + U and ab initio atomic thermodynamic simulations. The adsorption configurations for one to nine H<sub>2</sub>O<sub>2</sub> molecules were analyzed under varying temperature and pressure conditions, providing insight into surface reactions relevant to high-radiation environments. Results show that the most stable adsorption sites for H and O atoms are hollow sites, while OH groups favor U-top sites. For a single H<sub>2</sub>O<sub>2</sub> molecule, the adsorption energies for the most stable molecular, partially and fully dissociative states are -7.18 eV, -7.07 eV and -6.89 eV, respectively. Spontaneous decomposition (H<sub>2</sub>O<sub>2</sub>→2OH) occurs, with one of the OH groups to dissociate into O and H atoms requiring a significant energy barrier of 1.74 eV, followed by further dissociation into O and H atoms with a smaller barrier of 0.50 eV. Increasing H<sub>2</sub>O<sub>2</sub> coverage promotes dissociation into H<sub>2</sub>O and O atoms. Additionally, the stability of H<sub>2</sub>O<sub>2</sub> adsorption is strongly influenced by temperature and pressure, with higher temperatures leading to lower coverages and higher pressures favoring more stable adsorption configurations. These findings provide important insights into the behavior of UN in environments relevant to nuclear reactors, contributing to the development of more stable and corrosion-resistant ATF materials.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155951"},"PeriodicalIF":2.8,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144240957","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hao Quan , Jia-Rui Qin , Jian-Guo Si , Wei-Dong Li , Rui-zhi Qiu , Bao-Tian Wang
{"title":"Exploring the high-temperature mechanical and thermal properties of UM3 (M = Ru, Rh, and Ir) based on density functional theory calculations","authors":"Hao Quan , Jia-Rui Qin , Jian-Guo Si , Wei-Dong Li , Rui-zhi Qiu , Bao-Tian Wang","doi":"10.1016/j.jnucmat.2025.155952","DOIUrl":"10.1016/j.jnucmat.2025.155952","url":null,"abstract":"<div><div>Uranium and uranium base compounds have important applications in nuclear engineering. Investigating the mechanical and thermal properties of them under extreme conditions of high-temperature or high-pressure are helpful for their realistic applications. Here, using the temperature-dependent effective potential (TDEP) method based on <em>ab initio</em> molecular dynamics (AIMD), the effect of temperature and/or anharmonicity on the elastic, vibrational, and thermal properties of U<em>M</em><sub>3</sub> (<em>M =</em> Ru, Rh, and Ir) was evaluated in the temperature range 0–1200 K. The generalized gradient approximation (GGA) without the <em>U</em> correction was found more advantageous than other calculation schemes. Both U-5<em>f</em> and <em>M</em>-4(5)d electrons have evident occupations at the Fermi energy level and play critical roles in their electronic properties. The mechanical and dynamical stabilities were assessed by calculating elastic constants and phonon dispersions. Upon heating, both the elastic constants <em>C<sub>ij</sub></em> and the elastic moduli exhibit an evident decreasing behavior. The temperature-dependent trends of bulk modulus <em>B</em>(<em>T</em>) calculated by the quasi-harmonic approximation (QHA) and TDEP are consistent. The phonon spectra at different temperatures demonstrate that U<em>M</em>₃ remains dynamically stable even when the temperature reaches up to 1200 K. The phonon line shapes are only weakly broadening upon heating, indicating that the anharmonic effect in U<em>M</em>₃ is limited. The thermal conductivities have been evaluated through the Boltzmann transport theory and the long phonon lifetime was found as a significant index for the high lattice thermal conductivity <em>κ<sub>L</sub></em> of UIr<sub>3</sub>. Our research provides a theoretical basis for the study of mechanics, thermodynamics, and thermal transport properties of uranium-based heavy intermetallic compounds at high temperatures.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"615 ","pages":"Article 155952"},"PeriodicalIF":2.8,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}