Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1866751 | Physics Letters A | 2015 | 5 Pages |
Abstract
We find a novel R3¯m phase under high pressure by using first-principles calculations in combination with calypso algorithm. We studied the evolution of kinetic barrier employing the climbing image nudged elastic band method and observed a relatively low kinetic barrier between the hcp phase and R3¯m phase. Further calculations showed that the kinetic barrier decreases with increasing pressure. The two phases are identified to dynamically coexist in a pressure range of 300-380 GPa. In addition, the phonon anomaly suggests the structural rearrangement associated with the phase coexistence.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Physics and Astronomy (General)
Authors
Haiyan Lu, Ruizhi Qiu, Li Huang, Tao Tang,