Ab initio molecular dynamics simulations of low energy recoil events in MgO
Ab initio molecular dynamics simulations of low energy recoil events in MgO
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MgO 中低能反冲事件的从头算分子动力学模拟
DOI：
10.1016/j.jnucmat.2017.01.020
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发表时间：
2017
影响因子：
3.1
通讯作者：
Yanwen Zhang
中科院分区：
文献类型：
--
作者：
B. Petersen;B. Liu;W. J. Weber;Yanwen Zhang
利用分子动力学模拟研究了氧化镁中的低能反冲事件，揭示了其动态位移过程和最终缺陷构型。Mg和O沿三个低指数晶体学方向[100]、[110]和[111]获得了阈值位移能Ed。在由相同元素组成的[110]方向上，最小值为Mg或O原子。计算结果表明，Mg和O的最小阈值分别为29.5 eV和25.5 eV。对于其他方向，阈值能量要高得多，O沿[111]和[100]方向分别为65.5和150.0 eV， Mg沿[111]和[100]方向分别为122.5 eV。这些结果表明，MgO中的反冲过程是部分电荷转移辅助过程，其中电荷转移起着重要作用。在其他氧化物材料中也发现了类似的趋势，其中阈值位移能量与峰值部分电荷转移呈线性相关，这表明这种行为可能在陶瓷氧化物中是普遍的。
Low-energy recoil events in MgO are studied usingab intiomolecular dynamics simulations to reveal the dynamic displacement processes and final defect configurations. Threshold displacement energies,Ed, are obtained for Mg and O along three low-index crystallographic directions, [100], [110], and [111]. The minimum values forEdare found along the [110] direction consisting of the same element, either Mg or O atoms. Minimum threshold values of 29.5 eV for Mg and 25.5 eV for O, respectively, are suggested from the calculations. For other directions, the threshold energies are considerably higher, 65.5 and 150.0 eV for O along [111] and [100], and 122.5 eV for Mg along both [111] and [100] directions, respectively. These results show that the recoil events in MgO are partial-charge transfer assisted processes where the charge transfer plays an important role. There is a similar trend found in other oxide materials, where the threshold displacement energy correlates linearly with the peak partial-charge transfer, suggesting this behavior might be universal in ceramic oxides.
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