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Global Search for Crystal Structures of Carbon under High Pressure.
ACS Omega ( IF 3.7 ) Pub Date : 2020-07-14 , DOI: 10.1021/acsomega.0c01709
Makito Takagi 1 , Satoshi Maeda 1, 2, 3, 4
Affiliation  

In this study, a systematic search for structures of carbon crystals under high pressure was performed by using the artificial force induced reaction method including periodic boundary conditions. To perform a search under an arbitrary pressure, an algorithm to take account of the pressure was implemented in the GRRM program. At 100 GPa, the search generated 710 unique structures automatically. These structures were compared with 982 structures obtained by the search under zero pressure. The structures at 100 GPa were much denser than those under zero pressure. Besides, new structures that were denser than diamond were obtained at 100 GPa.

中文翻译:


高压下碳晶体结构的全球搜索。



在这项研究中,通过使用包括周期性边界条件的人工力诱导反应方法,对高压下碳晶体的结构进行了系统的研究。为了在任意压力下执行搜索,GRRM 程序中实现了一种考虑压力的算法。在 100 GPa 的压力下,搜索自动生成了 710 个独特的结构。这些结构与零压力搜索得到的982个结构进行了比较。 100 GPa 下的结构比零压力下的结构致密得多。此外,在 100 GPa 下获得了比金刚石更致密的新结构。
更新日期:2020-07-28
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