Effects of Borosilicate Glasses Irradiated by Electrons Studied by Molecular Dynamics Simulation

来源 :第四届国际分子模拟大会(The International Conference on Molecular Simula | 被引量 : 0次 | 上传用户:wq52131
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  Borosilicate glass is a kind of candidate glass forms for High Level nuclear Waste(HLW)immobilization.During the first hundreds years of the geological deposal,the irradiation effects of glasses mainly came from electrons irradiation [1].Borosilicate glasses irradiated by electrons with high dose rate were studied to evaluate the performance of glasses in geological time.The results showed that the average angle of Si-O-Si decreased and the concentration of O2 increased [2].Furthermore,boron environment was studied by in situ electron energy-loss spectroscopy(EELS)to confirm the conversion of [BO4] into [BO3] units after electrons irradiation.In this work,hundreds of oxygen atoms were removed artificially from the pristine glasses(70%SiO2,20%B2O3 and 10%N2O in mole%)to simulate the glassed irradiated by electrons via molecular dynamics simulation(MD).The glasses were prepared by melt-quenching process.The results suggested that the formation of O2 was related to the conversion of [BO4] to [BO3] units.Decrease of average Si-O-Si angle and increase of small size rings were obtained in irradiated glasses.Sodium phase separation was derived from the distribution of Na in irradiated glasses,which confirmed the interface of Na migration in electrons irradiation.The good agreement with experimental results suggested that MD can be an alternative tool to simulate the behavior of borosilicate glasses irradiated by electrons.
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