Implementation of a new pair style in lammps

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1

Dear developers and users,

I want to model a hybrid system of Cu and He, using EAM potential for copper and a two-body interatomic potential to describe He-He and He-Cu interactions. I want to adopt a two-body potential from a published paper, Modelling Simul. Mater. Sci. Eng. 19 (2011) 035007 A Kashinath and M J Demkowicz. The expression for the potential is,
equation.png
​where (x) is a Heaviside step function defined as ( (x) = 1 for x > 1 and (x) = 0 for
x < 0). The two-body energies are as follows,
parameters.png

First, I apologize because I do not have sufficient expertise in C++ coding. Is there any other way to implement this into current Lammps framework. Would “pair_style table” be an alternative approach to meet my need ? But, I wonder how I’ll incorporate this expression into Lammps ?

Thanks in advance for your help.

Best,

Paul

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2

yes, any potential, that only depends on the distance between two atoms, including the one you quote, can be represented with pair style table.

axel

parameters.png

equation.png