We report the discovery of novel metastable boron allotropes, called hex-Bν, using the crystal structure search method. First-principles calculations reveal that hex-Bν shows not only dynamical, mechanical stability but also structural flexibility under high pressures and high temperatures. We suggest a new pressure-induced transition pathway from α-B12 to γ-B28 under extreme conditions, in which our discovered allotropes can act as intermediate phases. This work provides a possible solution to the long-standing fundamental question on the phase transition mechanism between boron allotropes.
- Woo Hyun Han
- Young Jun Oh
- Kee Joo Chang