× 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.

2023--Li-P-Huang-Y-Wang-K-et-al--Pb

Citation: P. Li, Y. Huang, K. Wang, S. Xiao, S. Yao, and W. Hu (2023), "Response embedded atom model potential of Pb at finite temperature: application on the dislocation mobility", Physica Scripta, 98(2), 025401. DOI: 10.1088/1402-4896/acaeec.

Abstract: Dislocation is a major carrier of plastic deformation for metal materials and are crucial. Understanding the mechanism of dislocation motion is beneficial for understanding the plastic deformation of materials under dynamic loading. In this work, a new response EAM (REAM) potential is developed for the applications under high pressure and finite temperature conditions. We use the REAM potential to investigate the behaviors of edge and screw dislocations in Pb by molecular dynamics (MD) simulations, and compare it with two commonly used EAM potentials. Specially, we examine the influence of the stacking fault energy and the temperature-dependent elastic constants on the dislocation motions. Our results show that the temperature-dependent elastic constants do not considerably affect the dislocation motion at the linear region of low stress, while the stacking fault energy plays a significant role. In the nonlinear region, the stacking fault energy and elastic constant together influence the dislocation motion. In subsonic and low transonic regimes, the dislocation width oscillates with time, but eventually fluctuates around equilibrium width.

Notes: Kun Wang notes that "This potential well reproduces the properties of Pb under finite temperatures, such as the temperature-dependence of elastic constants, linear expansion, and the high-pressure FCC-HCP phase transition at finite temperatures. The computational efficient of such potential is just slightly slower than the EAM potential."

LAMMPS pair_style ream (custom) (2023--Li-P--Pb--LAMMPS--ipr1)

See Computed Properties
Notes: These files were provided by Kun Wang on 8 June 2023. This potential can be used by building LAMMPS (only support LAMMPS version 16Feb16 at present) with the REAM source files (pair_ream.cpp and pair_ream.h). And two commands, i.e., "pair_style ream" and "pair_coeff * * Pb_wang.ream Pb", should be used in the LAMMPS script.
File(s):

Pb_wang.ream
pair_ream.cpp
pair_ream.h