Figure2

Figure 2. Transition pathway network for the wurtzite to rocksalt transformation in CdSe. Nodes represent distinct structural configurations, while edges indicate transition pathways. The color gradient from blue to red represents increasing energy, with energy values given in eV/atom relative to the wurtzite structure. Blue triangles indicate the energy differences (in meV/atom) between the corresponding nodes and the wurtzite phase. Many metastable structures are observed, with several nodes exhibiting energies close to that of the wurtzite phase; however, none are lower in energy than wurtzite. These nodes correspond to metastable structures that may become accessible during the phase transition under certain external conditions (e.g., pressure or temperature). The orange line represents the lowest-energy pathway connecting the wurtzite and rocksalt structures.