Systematic calculation of threshold displacement energies: Case study in rutile
Systematic calculation of threshold displacement energies: Case study in rutile
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阈值位移能的系统计算：金红石案例研究
DOI：
10.1103/physrevb.85.104105
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发表时间：
2012
影响因子：
3.7
通讯作者：
G. Lumpkin
中科院分区：
文献类型：
--
作者：
M. Robinson;N. Marks;K. Whittle;G. Lumpkin
本文提出了一种基于分子动力学模拟计算阈值位移能（Ed）的广义系统方法，并将其应用于金红石型TiO2。通过对每个原子种类的撞击能量和轨迹进行精细采样，获得了具有统计代表性的结果。每个撞击轨迹都是从单位球体上点的均匀分布中绘制出来的，沿着这些点，动能在20-200 eV范围内的初级撞击原子（PKAs）被引入平衡到300 K的晶格中。探讨了Ed的各种定义，其值表示为缺陷形成的概率。Ti PKA的结果与实验数据吻合较好，Ed值约为69 eV。O - ppkas的模拟结果与Ti - ppkas有很大的不同，它们的位移发生在明显较低的能量下，导致Ed的O值为19 eV。分析表明，O亚晶格上的取代链是金红石的共同特征，对缺陷形成起着重要的控制作用。
A generalized and systematic method of calculating threshold displacement energies (Ed ) using molecular dynamics simulations has been developed and applied to rutile TiO2. Statistically representative results have been achieved through fine sampling of impact energy and trajectory for each atomic species. Each impact trajectory is drawn from a uniform distribution of points on a unit sphere, along which, primary knock-on atoms (PKAs) with kinetic energies in the range of 20–200 eV were introduced into lattices equilibrated to 300 K. Various definitions of Ed are explored, with values presented as probabilities of defect formation. Results for the Ti PKA agree well with experimental data with a value of Ed at around 69 eV. Simulations of O PKAs contrast greatly with Ti PKAs, with displacements occurring at significantly lower energies, resulting in an O value of Ed at 19 eV. Analysis shows that replacement chains on the O sublattice are a common feature and play a significantrole in governing defect formation in rutile.
DOI：
10.1016/j.nimb.2010.04.024
发表时间：
2010-10
影响因子：
1.3
作者：
L. Kittiratanawasin;Roger Smith;B. Uberuaga;K. Sickafus
通讯作者：
L. Kittiratanawasin;Roger Smith;B. Uberuaga;K. Sickafus