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Nonadiabaticity in the iron bcc to hcp phase transformation
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View: Figures


Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

Enthalpy profiles for SSNEB (squares), A-NEB (circles), and the Burgers (triangles) pathways under an external pressure of .

Image of FIG. 3.
FIG. 3.

Comparison of SSNEB enthalpy profiles at varying external pressures: (light gray), (gray), and (black). The bcc and hcp states have equal enthalpy at .

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

The magnetic moment per Fe atom in the SSNEB transformation path. The loss of magnetism accompanies the atomic shuffle from bcc to hcp.

Image of FIG. 6.
FIG. 6.

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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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonadiabaticity in the iron bcc to hcp phase transformation