Energy profiles for the SSNEB (squares), the atomically driven (minimum stress) NEB (circles), and the Burgers (triangles) pathways. The predicted energy barriers are 112, 225, and , respectively. The insets show projections of the atoms in two (110) planes of Fe.
Enthalpy profiles for SSNEB (squares), A-NEB (circles), and the Burgers (triangles) pathways under an external pressure of .
Comparison of SSNEB enthalpy profiles at varying external pressures: (light gray), (gray), and (black). The bcc and hcp states have equal enthalpy at .
Comparison of phase transition mechanisms. The extent of the transition is plotted at each image for the SSNEB (squares), atomic NEB (circles), and Burgers path (triangles). Open symbols represent the progress of the lattice deformation and filled symbols represent atomic shuffle progress. The inset pictures show a projection of the atoms in two (110) planes of Fe.
The magnetic moment per Fe atom in the SSNEB transformation path. The loss of magnetism accompanies the atomic shuffle from bcc to hcp.
Energy profile of the SSNEB (black circles) phase transition pathway compared with diabatic energy profiles of bcc Fe (gray squares) and hcp Fe (light gray triangles) atomic configurations subjected to linear interpolation of lattice vectors between bcc and hcp Fe.
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