文章基本信息

标题：Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study
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作者：H. Y. Xiao ; W. J. Weber ; Y. Zhang 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2015
卷号：5
期号：1
DOI：10.1038/srep08265
语种：English
出版社：Springer Nature
摘要：The response of titanate pyrochlores (A₂Ti₂O₇, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O₂-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.