The Transformation Mechanism of Graphite to Hexagonal Diamond under Shock Conditions

Abstract

The formation of a hexagonal diamond represents one of the most intriguing questions in materials science. Under shock conditions, the graphite basal plane tends to slide and pucker to form diamond. However, how the shock strength determines the phase selectivity remains unclear. In this work, using a DFT-trained carbon global neural network model, we studied the shock-induced graphite transition. The poor sliding caused by scarce sliding time under high-strength shock leads to metastable hexagonal diamond with an orientation relationship of (001)_G//(100)_HD+[010]_G//[010]_HD, while under low-strength shock due to long sliding distance cubic diamond forms with the orientation (001)_G//(111)_CD+[100]_G//[110]_CD, unveiling the strength-dependent graphite transition mechanism. We for the first time provide computational evidence of the strength-dependent graphite transition from first-principles, clarifying the long-term unresolved shock-induced hexagonal diamond formation mechanism and the structural source of the strength-dependent trend, which facilitates the hexagonal diamond synthesis via controlled experiment.