Atomically smooth stress-corrosion cleavage of a hydrogen-implanted crystal.
Atomically smooth stress-corrosion cleavage of a hydrogen-implanted crystal.
复制标题
DOI：
10.1103/physrevlett.105.075502
复制
发表时间：
2010-08
影响因子：
8.6
通讯作者：
G. Moras;L. Ciacchi;C. Elsässer;P. Gumbsch;A. De Vita
中科院分区：
文献类型：
--
作者：
G. Moras;L. Ciacchi;C. Elsässer;P. Gumbsch;A. De Vita
我们提出了一个量子精确的多尺度研究如何氢填充盘状的“血小板”缺陷内生长的硅晶体。一个10 nm直径的血小板的动力学模拟表明，H2分子在其内表面形成，扩散，并在其周边解离，在那里它们都诱导和稳定的高应力硅键的断裂。这种应力腐蚀生长机制既不需要也不允许建立H2内部压力，这与以前的模型不一致。缓慢的血小板生长到微米尺寸预测的结果，使原子级光滑的晶体分裂可能在植入实验。
We present a quantum-accurate multiscale study of how hydrogen-filled discoidal "platelet" defects grow inside a silicon crystal. Dynamical simulations of a 10-nm-diameter platelet reveal that H2 molecules form at its internal surfaces, diffuse, and dissociate at its perimeter, where they both induce and stabilize the breaking up of highly stressed silicon bonds. A buildup of H2 internal pressure is neither needed for nor allowed by this stress-corrosion growth mechanism, at odds with previous models. Slow platelet growth up to micrometric sizes is predicted as a consequence, making atomically smooth crystal cleavage possible in implantation experiments.