Hi all,
I am trying to get the MEAM potential file from paper "Development of atomistic MEAM potentials for the silicon–oxygen–gold ternary system”. The paper is published in 2005. The parameters from the paper is attached. I don’t know how to choose the right value for ‘ialloy’.
From lammps website, ialloy = 0 means standard averaging, 1 means alternative averaging, 2 means no averaging. Under what circumstance should these options should be used ? Any paper that explained the different averaging methods with equations ? Any help would be appreciated.
‘Si’ ‘dia’ 4. 14 28.086
4.87 4.4 5.5 5.5 5.5 4.916 4.63 1.
1.0 2.05 4.47 -1.80 2.05 3
‘O’ ‘dim’ 1. 8 15.999
3.66 1.01 2.76 2.57 1.52 4.916 4.908 1.1
1.0 11.8 8.40 -6.2 8.8 3
lattce(1,2) = ‘dim’
Ec(1,2) = 6.093
re(1,1) = 2.35
re(2,2) = 1.21
re(1,2) = 1.495
alpha(1,2) = 2.98
erose_form = 1
augt1 = 0
Cmax(1,1,1) = 2.8
Cmax(1,1,2) = 2.8
Cmax(1,2,1) = 2.8
Cmax(1,2,2) = 2.8
Cmax(2,1,2) = 1.7
Cmax(2,2,2) = 4.4
Cmin(1,1,1) = 1.0
Cmin(1,1,2) = 2.0
Cmin(1,2,1) = 2.0
Cmin(1,2,2) = 2.0
Cmin(2,1,2) = 0.7
Cmin(2,2,2) = 2.5
attrac(1,2) = -0.105
repuls(1,2) = 0.2665
Thanks,
Wenting