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2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W

Citation: G. Bonny, N. Castin, J. Bullens, A. Bakaev, T.C.P. Klaver, and D. Terentyev (2013), "On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy", Journal of Physics: Condensed Matter, 25(31), 315401. DOI: 10.1088/0953-8984/25/31/315401.
Abstract: Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1-2 at.%. The obtained results imply that W acts as an efficient 'breaker' of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations.

Notes: Dr. Bonny noted that the FeCr part is identical to the bcc FeCr potential by himself and posted to the NIST Repository. He further noted that since the FeCr potential is in the 2BM formalism, the ternary is in the same format.

LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1)
See Computed Properties
Notes: These files were provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission. Dr. Bonny noted that the potentials were not stiffened and cannot be used in their present form for collision cascades. Update March 15, 2020: This version was identified to not be compatible with LAMMPS versions after 7 Aug 2019 due to more rigorous format checks.
File(s): superseded


EAM tabulated functions (2013--Bonny-G--Fe-Cr-W--table--ipr1)
Notes: These files were provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission.
File(s):
Cr Fd(ρ): Fd_Cr.spt
Fe Fd(ρ): Fd_Fe.spt
W Fd(ρ): Fd_W.spt
Cr Fs(ρ): Fs_Cr.spt
Fe Fs(ρ): Fs_Fe.spt
Cr ρ(r): rhoCr.spt
Fe ρ(r): rhoFe.spt
Fe-Cr ρ(r): rhoFeCr.spt
W ρ(r): rhoW.spt
Cr φ(r): pCrCr.spt
Fe φ(r): pFeFe.spt
W φ(r): pWW.spt
Cr-W φ(r): pCrW.spt
Fe-Cr φ(r): pFeCr.spt
Fe-W φ(r): pFeW.spt

LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr2)
See Computed Properties
Notes: This is a modification to the above version posted by Lucas Hale on March 15, 2020. Missing pair function tables of all zeros were added to the FeCr_s.eam.fs file to make the files compatible with LAMMPS versions after 7 Aug 2019. Update May 26 2021: This version is not compatible for LAMMPS versions starting with 29 Oct 2020 due to Infinify and NaN values no longer allowed.
File(s): superseded


LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr3)
See Computed Properties
Notes: This is a modification to the above version posted by Lucas Hale on May 26, 2021. To make the files compatible with LAMMPS versions after 29 Oct 2020, the Infinity and NaN values associated with the Cr elemental tables at r=0 are replaced with 1e+8 and 0.0 values, respectively.
File(s):
Documentation READ_ME.txt
d_band FeCrW_d.eam.alloy
s_band FeCrW_s.eam.fs

Date Created: October 5, 2010 | Last updated: July 09, 2021