Lennard-Jonesium的基态结构的多型性
Polytypism in the ground state structure of the Lennard-Jonesium
摘要：
我们提出了一个系统的研究十九种不同的周期性结构的稳定性使用有限范围的Lennard-Jones势模型讨论的影响的压力，势截断，截止距离和Lennard-Jones指数。所考虑的结构是六方密排（hcp），面心立方（fcc）和其他17个多型堆积序列，如dhcp和$9R$。我们发现，在一定的压力和截止距离值，无论是面心立方还是六方密相都不是以前所报道的基态结构，而是不同的多型序列。这种行为表现出很强的依赖于潜在的尾部被截断的方式。
英文摘要：
We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, potential truncation, cutoff distance and Lennard-Jones exponents. The structures considered are the hexagonal close packed (hcp), face centred cubic (fcc) and seventeen other polytype stacking sequences, such as dhcp and $9R$. We found that at certain pressure and cutoff distance values, neither fcc nor hcp is the ground state structure as previously documented, but different polytypic sequences. This behaviour shows a strong dependence on the way the tail of the potential is truncated.
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