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首页> 外文会议>Advanced materials for applications in extreme environments >Modeling Radiation-Induced Alteration of the Network Structure of Alkali Borosilicate High-level Waste Glass
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Modeling Radiation-Induced Alteration of the Network Structure of Alkali Borosilicate High-level Waste Glass

机译：碱式硼硅酸盐高级废玻璃网络结构的辐射诱导变化建模

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摘要

High-level nuclear waste glasses are subject to radiation-induced degradation over very long time scales. In such glasses, bond-breakage and atom displacements occur by both radiolysis (principally from energetic beta-decay electrons) and ballistic mechanisms involving collision cascades initiated by energetic fission nuclei and recoil of alpha-emitting actinide nuclei [1]. This study investigates collision-cascade-induced alteration of the glass network in a simplified sodium borosilicate model nuclear waste glass, using molecular dynamics (MD) codes and efficient topological assessment algorithms. Collision cascades were initiated ballistically (4 keV initial kinetic energy, dissipated elastically) and carried out using MD codes incorporating both two-body Buckingham and three-body Stillinger-Weber potentials verified in the GULP atomistic simulation package. Network topologies of the initial and resulting altered glass structures were determined by enumerating the primitive-ring-based local cluster atom complement at each atom site. The topological description is seen to provide a revealing assessment of network structural changes in the simulated radiation environment that can be potentially related to observable macroscopic changes, such as swelling, viscosity changes, and radiation-induced devitrification.
机译：高级别的废核玻璃在很长的时间内会受到辐射引起的降解。在这种玻璃中，键断裂和原子位移都是通过辐射分解（主要是来自高能的β衰变电子）以及由高能裂变核和发射α的act系原子核的后坐力引发的碰撞级联的弹道机制发生的[1]。这项研究使用分子动力学（MD）代码和有效的拓扑评估算法，研究了在简化的硼硅酸钠模型核废玻璃中碰撞级联引起的玻璃网络变化。碰撞级联是由弹道引发的（4 keV初始动能，有弹性耗散），并使用包含在GULP原子模拟软件包中验证的两体白金汉势和三体Stillinger-Weber势的MD代码进行碰撞级联。通过枚举每个原子位点上基于原始环的局域团簇原子补体，确定初始和最终改变的玻璃结构的网络拓扑。可以看到拓扑描述提供了对模拟辐射环境中网络结构变化的揭示性评估，该变化可能与可观察到的宏观变化（例如溶胀，粘度变化和辐射引起的失透）有关。

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