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Molecular dynamics simulation of ballistic effects in mesoporous silica
Journal of Non-Crystalline Solids ( IF 3.2 ) Pub Date : 2020-08-11 , DOI: 10.1016/j.jnoncrysol.2020.120346
Yu Lou , Bertrand Siboulet , Sandrine Dourdain , Mohamed Ruwaid Rafiuddin , Xavier Deschanels , Jean-Marc Delaye

Accumulation of ion displacement cascades in mesoporous silica material have been modeled using molecular dynamics (MD). For nuclear energies exceeding 30 keV/nm3, the volume and structural properties (Si-O-Si bond angle, coordination of O and Si) of the mesoporous silica material are modified thereby resulting in the complete collapse of the structure. Similar results were obtained from Au+ ion-irradiation (E = 0.5 MeV) experiments on mesoporous silica samples in which the density of the samples was shown to increase upon irradiation before saturating at deposited nuclear energies exceeding 30 keV/nm3. Both ion-irradiation experiments and MD simulations have shown that the ballistic effects are responsible for inducing densification of the mesoporous silica material. The mechanism underlying this densification is discussed in terms of irradiation induced sintering.



中文翻译:

介孔二氧化硅中弹道效应的分子动力学模拟

介孔二氧化硅材料中离子置换级联的积累已使用分子动力学(MD)进行了建模。对于超过30keV / nm 3的核能,介孔二氧化硅材料的体积和结构性质(Si-O-Si键角,O和Si的配位)被改性,从而导致结构的完全塌陷。从Au +离子辐照(E = 0.5 MeV)对介孔二氧化硅样品的实验中获得了相似的结果,其中样品的密度显示出在辐照下在沉积核能超过30 keV / nm 3饱和之前在辐照之前会增加。。离子辐照实验和MD模拟都表明,弹道效应是引起介孔二氧化硅材料致密化的原因。关于致密化的机理在辐射诱导烧结方面进行了讨论。

更新日期:2020-08-11
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