Linbing Jiang , Jie Qiu , Shuying Lin , Huiqin Yin , Xijun Wu , Chuankai Shen , Baoliang Zhang , Wenguan Liu
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引用次数: 0
摘要
液态铅(Pb)是铅冷快堆的理想冷却剂,与铅铋共晶(LBE)相比在许多方面都具有优势。但它在高温下也会对结构材料造成严重腐蚀。本研究通过 ab initio 分子动力学研究了液态铅中 10 种合金元素以及 H 和 O 的化学态,并系统分析了其局部结构、溶解和电荷转移。在液态 Pb 中,Fe 和 Ni 的配位数(CN)最小,分别为 7.72 和 7.01,Al、Mn、Mo、Nb、Ti 和 Si 的配位数最大,约为 12。这与液态铅的有效原子半径有关。从溶解能来看,合金元素在液态铅中的溶解倾向是 Al > Si > Ni > Ti > Cu > Fe > Mn > Nb > Cr > Mo。计算得出的巴德电荷表明,除 Ti 外,合金原子在液态铅中的电子转移极少。H2、H2O 和 O2 会迅速分解,无法存在于液态 Pb 中。然后,合金元素会与 O 原子(尤其是 Al 和 Si)形成强结合。O 原子会导致合金原子在液态 Pb 中的配位增加,并在大多数情况下明显降低其扩散系数。这些发现可为预测材料腐蚀和设计未来的高性能耐腐蚀材料提供指导。
Chemical states of corrosion products in liquid lead from ab initio molecular dynamics
Liquid lead (Pb) is a promising coolant for lead-cooled fast reactors, and has advantages over lead–bismuth eutectic (LBE) in many aspects. But it can also cause severe corrosion to structural materials at high temperatures. In this study, the chemical states of 10 alloying elements as well as H and O in liquid Pb were investigated via ab initio molecular dynamics, and the local structure, dissolution and charge transfer were analyzed systematically. In liquid Pb, the coordination numbers (CNs) of Fe and Ni are the smallest, with the value of 7.72 and 7.01, respectively, and Al, Mn, Mo, Nb, Ti, and Si have the biggest CNs with about 12. This is correlated with the effective atomic radii in liquid Pb. Judged by the dissolution energy, the tendency of alloying elements to dissolve in liquid Pb is Al > Si > Ni > Ti > Cu > Fe > Mn > Nb > Cr > Mo. The calculated Bader charges show that the alloying atoms undergo minimal electron transfer in liquid Pb except Ti. H2, H2O, and O2 will decompose quickly and cannot exist in liquid Pb. Then, the alloying element will form a strong binding with O atom, especially Al and Si. O atoms can lead to an increase in the coordination of alloying atoms in liquid Pb and obviously reduce their diffusion coefficients in most cases. These findings can provide guidance for predicting material corrosion and designing future high-performance corrosion-resistant materials.
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.