title: An ab initio study on the transition paths from graphite to diamond under pressure.
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.
authors.affiliation: School of Physics and MOE Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, People's Republic of China.
authors.forename: Xiao
authors.initials: X
authors.lastname: Dong
authors.forename: Xiang-Feng
authors.initials: XF
authors.lastname: Zhou
authors.forename: Guang-Rui
authors.initials: GR
authors.lastname: Qian
authors.forename: Zhisheng
authors.initials: Z
authors.lastname: Zhao
authors.forename: Yongjun
authors.initials: Y
authors.lastname: Tian
authors.forename: Hui-Tian
authors.initials: HT
authors.lastname: Wang