Figure 4 | NPG Asia Materials

Figure 4

From: Three-dimensional buckled honeycomb boron lattice with vacancies as an intermediate phase on the transition pathway from α-B to γ-B

Figure 4

Transition pathways from α-B12 to γ-B28. The atomic structures during the stepwise transformations (a) from α-B12 to hex-B1/7 and (b) from hex-B1/8 to γ-B28, with the lowest enthalpy barriers (α1 and γ1 in Figure 5b) from the solid-state climbing image nudged elastic band (CI-NEB) method. The purple circles denote the B atoms that undergo major movements. The red arrows represent the directions of atomic movements, and the blue dotted lines indicate the formation of new bonds when a configuration changes to the next configuration. The red circles in (b) represent B2 dumbbells to be formed in γ-B28.

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