Structural changes in zirconolite under a-decay.
Structural changes in zirconolite under a-decay.
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锆英石在α衰变下的结构变化。
DOI：
10.1088/0953-8984/25/5/055401
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
Chappell HF
中科院分区：
文献类型：
--
作者：
Chappell HF
本文报道了在多种模拟条件下，用分子动力学方法模拟了锆石（cazrti2o7）中的α反冲级联。原子间势是通过对晶体和熔化结构及其能量表面的拟合而得到的。单级和双级联模型表明，当存在多个事件时，受损晶体材料的损伤恢复受到极大损害。钙离子明显比其他离子更容易置换，这与最近对缺陷能的从头算研究一致。
We report the simulation of alpha recoil cascades in zirconolite (CaZrTi 2 O 7) using the molecular dynamics method under a variety of simulation conditions. Interatomic potentials have been developed through fitting to crystalline and melted structures and their energy surfaces obtained from ab initio calculations. Single and double cascades have been modelled, showing that damage recovery in damaged crystalline material is greatly impaired when there are multiple events. The calcium ions are significantly easier to displace than other ions, which is consistent with a recent ab initio study of defect energies.