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1998--Meyer-R-Entel-P--Fe

Citation: R. Meyer, and P. Entel (1998), "Martensite-austenite transition and phonon dispersion curves of Fe_1-xNi_x studied by molecular-dynamics simulations", Physical Review B, 57(9), 5140-5147. DOI: 10.1103/physrevb.57.5140.

Abstract: We have done molecular-dynamics simulations of Fe_1−xNi_x employing a semiempirical model. We present a phase diagram of the martensite-austenite transition temperatures as a function of the Ni concentration which is in good agreement with experimental observations. In addition to this we have calculated the phonon dispersion curves of Fe and Ni from the model. Results show that the vibrational properties of the metals are well reproduced by the embedded-atom-method potentials. Finally, we have derived the phonon dispersion relations of bcc Fe₈₀Ni₂₀. We find rather low energies of the [110]−TA₁ phonons with a strong temperature dependence which we attribute to instabilities of Ni in the bcc phase. We do not find any indications of a soft mode at the martensite-austenite transition in Fe_1−xNi_x.

LAMMPS pair_style eam (1998--Meyer-R--Fe--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Rodrigo Freitas (Stanford) on Jan 10, 2020. It was used for the publication R. Freitas, M. Asta and M. de Koning (2016) Computational Materials Science, 112, 333-341. DOI: 10.1016/j.commatsci.2015.10.050. Update March 13, 2020: The listed LAMMPS pair style corrected from eam/alloy to eam. Update Dec 11, 2020: Lucas Hale verified that the potential's tables are consistent with the parameters in the paper, however, the elastic constants differ by roughly 10% from the published values. The id for the implementation has been updated from 1998--Meyer-R--Fe--ipr-1 to 1998--Meyer-R--Fe--LAMMPS--ipr-1 for consistency.
File(s):

Fe_MeyerEntel.eam