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1

Dear all

I am creating composition using set command for Cu49Zr49Ti2

set region cu type/fraction 2 0.49 12393

set region cu type/fraction 3 0.02 12393

timestep 0.001

pair_style eam/fs

pair coeff …/AlCuZr.setfl.fs Al Cu Zr

I have some question

  1. How can i fix one element for say Cu at Cu50 and varying Zr or Ti respectively becoz if i change fraction of Zr to 0.49 the same amount of fraction changes for Cu i.e 0.49

2.what is the difference between eam/fs and eam/alloy, because when i use eam/alloy, there is error of lost_atoms, while for eam/fs it is fine, however both are same according to the manual.

Please help me to sort problem out

Thanks in advance

regards

Anik

Anik shrivastava
Senior Research Fellow
Naval Materials Research Lab,DRDO
Mumbai-400085
India

2

Dear all

I am creating composition using set command for Cu49Zr49Ti2
set region cu type/fraction 2 0.49 12393
set region cu type/fraction 3 0.02 12393
timestep 0.001
pair_style eam/fs
pair coeff ../AlCuZr.setfl.fs Al Cu Zr

I have some question

1. How can i fix one element for say Cu at Cu50 and varying Zr or Ti
respectively becoz if i change fraction of Zr to 0.49 the same amount of
fraction changes for Cu i.e 0.49

elementary, my dear watson, just set the fraction of that element,
i.e. Cu in your example, last, not first.

2.what is the difference between eam/fs and eam/alloy, because when i use
eam/alloy, there is error of lost_atoms, while for eam/fs it is fine,
however both are same according to the manual.

according to the manual, they are *not* the same. i quote:

The associated pair_coeff command for style eam/fs reads a DYNAMO
setfl file that has been extended to include additional rho_alpha_beta
arrays of tabulated values.

axel.