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Origin of molecular oxygen formation in irradiated borosilicate glasses studied by molecular dynamics simulation
Author(s) -
Yuan Wei,
Peng Haibo,
Du Xin,
Lv Peng,
Sun Mengli,
Chen Liang,
Wang Tieshan
Publication year - 2018
Publication title -
international journal of applied glass science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 34
eISSN - 2041-1294
pISSN - 2041-1286
DOI - 10.1111/ijag.12348
Subject(s) - borosilicate glass , oxygen , molecular dynamics , materials science , irradiation , molecular oxygen , oxygen atom , saturation (graph theory) , ion , phase (matter) , analytical chemistry (journal) , chemical physics , molecule , chemistry , composite material , computational chemistry , organic chemistry , nuclear physics , physics , mathematics , combinatorics
Formation of molecular oxygen was observed in borosilicate glasses irradiated with energetic ions and electrons, which has significant effects on mechanical properties of glasses and evaluation of High Level nuclear Waste ( HLW ) immobilization. Though O 2 was considered from the broken of X‐O‐Na (X is Si or B) in borosilicate glass, what was X species remained unclear. To find out the original source of molecular oxygen O 2 in irradiated borosilicate glasses, several oxygen atoms were artificial randomly removed from the pristine glasses by molecular dynamics simulation ( MD ). The simulation results suggested that the formation of O 2 firstly came from [ BO 4 ] units by the conversion of [ BO 4 ] to [ BO 3 ] units. When the conversion reached saturation, the [SiO 4 ] units acted as the secondary source. Sodium phase separation was also derived after oxygen atoms reduced, which was well‐agreed with electron irradiated glasses. After the oxygen was removed, average Si‐O‐Si angle decreased and the small size rings increased. These simulation results were in good agreement with experiments.