论文标题
以综合原子电位建模的纳米级变形硅的综合结构变化
Comprehensive structural changes in nanoscale-deformed silicon modelled with an integrated atomic potential
论文作者
论文摘要
尽管在高级材料领域有着显着的发展,但硅仍然是当今最重要的半导体之一。与科学和技术相关的持久性是硅的纳米力学行为,包括相变,无形化和脱位产生,尤其是在分子动力学和材料研究的背景下。到目前为止,由于现有的原子间电位固有的局限性,纳米级变形过程中硅变形过程中事件的整个周期的全面建模是不可能的。本文研究了两个知名电位的非常规组合(Tersoff和Stillinger -Weber)在模拟这种复杂性方面的表现如何。我们的模型表明,硅(SI-I)的不可逆变形是通过转换为非钻石结构(SI-ND)的,然后随后过渡到SI-II和SI-XII阶段(Si-i-> si-> si-> si-> si-nd-> si-ii-> ii-> si-xii')。这导致了位错产生从孵化区向外扩散的。实际上,我们的模拟平行于在变形材料中实验检测到的每一个结构变化。这既包括相变的顺序和位错活动,这些序列既没有 - tersoff,tersoff,disterfer -weber,或者实际上是任何其他可用的SI间原子势都无法自行实现的。我们试图通过将原子电位应用于锗来验证合并原子电位的方法,并发现它可以很好地预测锗从液体转变为无定形状态。
In spite of remarkable developments in the field of advanced materials, silicon remains one of the foremost semiconductors of the day. Of enduring relevance to science and technology is silicon's nanomechanical behaviour including phase transformation, amorphization and dislocations generation, particularly in the context of molecular dynamics and materials research. So far, comprehensive modelling of the whole cycle of events in silicon during nanoscale deformation has not been possible, however, due to the limitations inherent in the existing interatomic potentials. This paper examines how well an unconventional combination of two well-known potentials - the Tersoff and Stillinger-Weber - can perform in simulating that complexity. Our model indicates that an irreversible deformation of silicon (Si-I) is set in motion by a transformation to a non-diamond structure (Si-nd), and followed by a subsequent transition to the Si-II and Si-XII' phases (Si-I->Si-nd->Si-II->Si-XII'). This leads to the generation of dislocations spreading outwards from the incubation zone. In effect, our simulations parallel each and every one of the structural changes detected experimentally in the deformed material. This includes both the sequence of phase transitions and dislocation activity, which - taken together - neither the Tersoff nor Stillinger-Weber, or indeed any other available Si interatomic potential, is able to achieve in its own right. We have sought to additionally validate our method of merging atomic potentials by applying it to germanium, and found it can equally well predict germanium's transformation from a liquid to amorphous state.