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J Phys Condens Matter. 2013 Apr 10;25(14):145402. doi: 10.1088/0953-8984/25/14/145402. Epub 2013 Mar 11.

An ab initio study on the transition paths from graphite to diamond under pressure.

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1
School of Physics and MOE Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, People's Republic of China.

Abstract

We calculate and compare the transition paths from graphite to two types of diamond using the variable cell nudged elastic band method. For the phase transition from graphite to cubic diamond, we analyze in detail how the π bonds transit to the σ bonds in an electronic structure. Meanwhile, a new transition path with a lower energy barrier for the transformation from graphite to hexagonal diamond is discovered. The path has its own peculiar sp(2)-sp(3) bonding configurations, serving as a transition state. Further calculation suggests that the sp(2)-sp(3) transition state represents an expected general phenomenon for cold-compressed graphite.

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