Mohamed AbdulHameed , Benjamin Beeler , Conor O.T. Galvin , Michael W.D. Cooper
{"title":"氮化铀原子间电位评估","authors":"Mohamed AbdulHameed , Benjamin Beeler , Conor O.T. Galvin , Michael W.D. Cooper","doi":"10.1016/j.jnucmat.2024.155247","DOIUrl":null,"url":null,"abstract":"<div><p>Uranium mononitride (UN) is a promising nuclear fuel due to its high fissile density, high thermal conductivity, and suitability for reprocessing. In this study, two uranium nitride interatomic potentials are assessed: Tseplyaev and Starikov's angular-dependent potential and Kocevski et al.'s embedded atom model potential. Predictions of the thermophysical and elastic properties of UN, <figure><img></figure>, and <em>α</em>- and <em>β</em>-<figure><img></figure> computed using both potentials are assessed and compared to available experimental data. The Tseplyaev potential performs better with the energetic aspects of UN, e.g., specific heat capacity and point defect formation energies, whereas the Kocevski potential performs better with the structural aspects of UN, e.g., thermal expansion as well as with the elastic properties. The reasons why the Kocevski potential underestimates the UN specific heat are explained by examining the UN phonon properties modeled using both potentials. The Kocevski potential shows better identification of the mechanical stability ranges of UN, <figure><img></figure>, and <em>α</em>- and <em>β</em>-<figure><img></figure>, reasonably predicting the melting point of UN and predicting stable structures for <figure><img></figure> and <em>α</em>- and <em>β</em>-<figure><img></figure>. On the other hand, the Tseplyaev potential predicts a premature phase change of both UN and <figure><img></figure> and cannot stabilize <em>α</em>- nor <em>β</em>-<figure><img></figure>. However, the Kocevski potential cannot predict a stable <em>α</em>-U phase and is thus not suitable for the calculation of formation energies for non-stoichiometric point defects.</p></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Assessment of uranium nitride interatomic potentials\",\"authors\":\"Mohamed AbdulHameed , Benjamin Beeler , Conor O.T. Galvin , Michael W.D. Cooper\",\"doi\":\"10.1016/j.jnucmat.2024.155247\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Uranium mononitride (UN) is a promising nuclear fuel due to its high fissile density, high thermal conductivity, and suitability for reprocessing. In this study, two uranium nitride interatomic potentials are assessed: Tseplyaev and Starikov's angular-dependent potential and Kocevski et al.'s embedded atom model potential. Predictions of the thermophysical and elastic properties of UN, <figure><img></figure>, and <em>α</em>- and <em>β</em>-<figure><img></figure> computed using both potentials are assessed and compared to available experimental data. The Tseplyaev potential performs better with the energetic aspects of UN, e.g., specific heat capacity and point defect formation energies, whereas the Kocevski potential performs better with the structural aspects of UN, e.g., thermal expansion as well as with the elastic properties. The reasons why the Kocevski potential underestimates the UN specific heat are explained by examining the UN phonon properties modeled using both potentials. The Kocevski potential shows better identification of the mechanical stability ranges of UN, <figure><img></figure>, and <em>α</em>- and <em>β</em>-<figure><img></figure>, reasonably predicting the melting point of UN and predicting stable structures for <figure><img></figure> and <em>α</em>- and <em>β</em>-<figure><img></figure>. On the other hand, the Tseplyaev potential predicts a premature phase change of both UN and <figure><img></figure> and cannot stabilize <em>α</em>- nor <em>β</em>-<figure><img></figure>. However, the Kocevski potential cannot predict a stable <em>α</em>-U phase and is thus not suitable for the calculation of formation energies for non-stoichiometric point defects.</p></div>\",\"PeriodicalId\":373,\"journal\":{\"name\":\"Journal of Nuclear Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-06-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nuclear Materials\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022311524003490\",\"RegionNum\":2,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nuclear Materials","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022311524003490","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
摘要
一氮化铀(UN)具有高裂变密度、高热导率和适合后处理等优点,是一种很有前途的核燃料。本研究评估了两种氮化铀原子间势:Tseplyaev 和 Starikov 的角度依赖势和 Kocevski 等人的嵌入原子模型势。评估了使用这两种势计算出的 UN、▪、- 和 -▪ 的热物理和弹性特性预测值,并与现有实验数据进行了比较。Tseplyaev 电位在 UN 的能量方面(如比热容和点缺陷形成能)表现更好,而 Kocevski 电位在 UN 的结构方面(如热膨胀和弹性特性)表现更好。通过研究使用这两种电位建模的 UN 声子特性,可以解释柯西弗斯基电位低估 UN 比热的原因。Kocevski 电位能更好地识别 UN、▪、- 和 -▪ 的机械稳定性范围,合理地预测 UN 的熔点,并预测 ▪ 和 - 和 -▪ 的稳定结构。另一方面,Tseplyaev 电位预测了 UN 和 ▪ 的过早相变,无法稳定 - 和 -▪。然而,Kocevski 电位无法预测稳定的 -U 相,因此不适合计算非化学计量点缺陷的形成能。
Assessment of uranium nitride interatomic potentials
Uranium mononitride (UN) is a promising nuclear fuel due to its high fissile density, high thermal conductivity, and suitability for reprocessing. In this study, two uranium nitride interatomic potentials are assessed: Tseplyaev and Starikov's angular-dependent potential and Kocevski et al.'s embedded atom model potential. Predictions of the thermophysical and elastic properties of UN, , and α- and β- computed using both potentials are assessed and compared to available experimental data. The Tseplyaev potential performs better with the energetic aspects of UN, e.g., specific heat capacity and point defect formation energies, whereas the Kocevski potential performs better with the structural aspects of UN, e.g., thermal expansion as well as with the elastic properties. The reasons why the Kocevski potential underestimates the UN specific heat are explained by examining the UN phonon properties modeled using both potentials. The Kocevski potential shows better identification of the mechanical stability ranges of UN, , and α- and β-, reasonably predicting the melting point of UN and predicting stable structures for and α- and β-. On the other hand, the Tseplyaev potential predicts a premature phase change of both UN and and cannot stabilize α- nor β-. However, the Kocevski potential cannot predict a stable α-U phase and is thus not suitable for the calculation of formation energies for non-stoichiometric point defects.
期刊介绍:
The Journal of Nuclear Materials publishes high quality papers in materials research for nuclear applications, primarily fission reactors, fusion reactors, and similar environments including radiation areas of charged particle accelerators. Both original research and critical review papers covering experimental, theoretical, and computational aspects of either fundamental or applied nature are welcome.
The breadth of the field is such that a wide range of processes and properties in the field of materials science and engineering is of interest to the readership, spanning atom-scale processes, microstructures, thermodynamics, mechanical properties, physical properties, and corrosion, for example.
Topics covered by JNM
Fission reactor materials, including fuels, cladding, core structures, pressure vessels, coolant interactions with materials, moderator and control components, fission product behavior.
Materials aspects of the entire fuel cycle.
Materials aspects of the actinides and their compounds.
Performance of nuclear waste materials; materials aspects of the immobilization of wastes.
Fusion reactor materials, including first walls, blankets, insulators and magnets.
Neutron and charged particle radiation effects in materials, including defects, transmutations, microstructures, phase changes and macroscopic properties.
Interaction of plasmas, ion beams, electron beams and electromagnetic radiation with materials relevant to nuclear systems.