壳模型分子动力学模拟BaTiO3的辐射效应[EB/OL]
北京：中国科技论文在线
并成功的模拟了BaTiO3的辐射效应 关键词： 壳模型
） 摘要： 为了模拟BaTiO3的辐射效应
） Abstract： In order to study the radiation effects in BaTiO3 ferroelectric crystal, a previously developed shell model is modified
The modifications include adding the ZBL universal potentials at short distances and distance-dependent spring constants for core-shell interactions
The phase transition sequences in BaTiO3 were correctly reproduced using molecular dynamics simulations with this modified shell model
Also, the calculated Frenkel pair formation energies agree well with results obtained by first principles calculations, which suggests that this model is suitable for the simulation of the radiation effects in BaTiO3
The dependence of polarization on the number of oxygen vacancies was also studied
Keywords： shell model; BaTiO3 ferroelectric crystal; Frenkel pair; 下载PDF阅读器 PDF全文下载： 初稿 （ 290 ） 作者简介： 通信联系人： 【收录情况】 中国科技论文在线： 陈育祥
