× Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

× Updated! Potentials that share interactions are now listed as related models.

1987--Ackland-G-J-Thetford-R--Mo

Citation: G.J. Ackland, and R. Thetford (1987), "An improved N-body semi-empirical model for body-centred cubic transition metals", Philosophical Magazine A, 56(1), 15-30. DOI: 10.1080/01418618708204464.

Abstract: The recently published semi-empirical potentials of Finnis and Sinclair for the metals V, Nb, Ta, Mo and W appear to give unphysical results for properties involving small interatomic separation. This is remedied by adding to the potentials cores fitted to electron gas calculations on dimers. The adjusted potentials are shown to predict a more realistic pressure-volume relationship. Interstitial formation energies are calculated for various configurations, using quenched molecular dynamics and static relaxation. Some preliminary results on interstitial migration are presented.

Equations (1987--Ackland-G-J--Mo--parameters--ipr1)

Notes: The file AckThet.pdf was obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland.
File(s):

AckThet.pdf

LAMMPS pair_style eam/fs (1987--Ackland-G-J--Mo--LAMMPS--ipr1)

See Computed Properties
Notes: This implementation has been retracted as it was identified as having an incorrect functional form. It is made available solely for archival purposes.
File(s): retracted

LAMMPS pair_style eam/alloy (1987--Ackland-G-J--Mo--LAMMPS--ipr2)

See Computed Properties
Notes: This file was provided by Sergei Starikov (Ruhr-Universität Bochum, Germany) on 5 May 2019. It has been carefully tested and gives the expected property predictions. 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File(s): superseded

LAMMPS pair_style eam/alloy (1987--Ackland-G-J--Mo--LAMMPS--ipr3)

See Computed Properties
Notes: This file was created by Lucas Hale and posted on 15 March 2020. It is a modification of the parameter file in the above version to be compatible with LAMMPS versions after 7 Aug 2019. It contains the same parameter tables and should behave identically to the last version, and work with any version of LAMMPS.
File(s):

mo.fs.eam.alloy