Vacancy interaction with dislocations in silicon: the shuffle-glide competition
Vacancy interaction with dislocations in silicon: the shuffle-glide competition
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DOI：
10.1103/physrevlett.84.2172
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发表时间：
2000-03
影响因子：
8.6
通讯作者：
J. F. Justo;M. Koning;W. Cai;V. Bulatov
中科院分区：
文献类型：
--
作者：
J. F. Justo;M. Koning;W. Cai;V. Bulatov
两个替代位置之间的竞争（洗牌和滑移111平面子集）为核心的30度部分位错在Si中进行检查。使用从头算总能量计算与有限温度的自由能计算的基础上的原子间势相结合，我们得到了相关的空位型核心缺陷的自由能。一般来说，在30度滑移部分位错的核心中的空位形成的自由能比在本体中低得多（超过1eV）。然而，即使在高温下，预测的热浓度的洗牌段组成的一行的空缺在核心是低的，放置在滑移子集位置的30度部分位错。
Competition between the two alternative positions (shuffle and glide 111 plane subsets) for the core of a 30 degrees partial dislocation in Si is examined. Using a combination of ab initio total energy calculations with finite temperature free-energy calculations based on an interatomic potential, we obtained free energies for the relevant vacancy-type core defects. Generally, the free energy of vacancy formation in the core of a 30 degrees glide partial dislocation is considerably lower (by more than 1 eV) than in the bulk. However, even at high temperatures, the predicted thermal concentration of the shuffle segments comprised of a row of vacancies in the core is low, placing the 30 degrees partial dislocation in the glide subset position.