X. Zhou EAM alloy toolEAM

Dear all,

X. Zhou has written a tool for building multielemental EAM potentials (X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69, 144113 (2004).)

This tool can be used to create an DYNAMO-formatted EAM setfl file for alloy systems, using any combination

of the elements discussed in the paper and listed in the EAM_code file, namely:

Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr

The parametrization includes a cutoff for F(rho) function rho < rho_n with rho_n =0.85rho_e.

In principle, the 0.85 factor is the same for all elements above. Nevertheless in the EAM_code file, 0.85 is common to all element (the penultimate number in an element parameter list) except for Pt for which the value is 0.25.

Is it correct or should it be changed to 0.85 as for the other element ?

Thanks for your help.

Pascal

Pascal BRAULT
Directeur de Recherche CNRS

Délégué Scientifique Energie CNRS-INSIS

Directeur de la FR776 EPEE
GREMI UMR7344 CNRS - Université d’Orléans
14, rue d’Issoudun BP6744
F-45067 ORLEANS Cedex2
Tel. 06 31 49 87 90 - Fax. 02 38 41 71 54

http://www.univ-orleans.fr/gremi/pascal-brault

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I would say 0.25 is a typo. Brault, since you are testing this, can you plot out the embedding energy function of Pt to see if it is continuous with which value, 0.25 or 0.85? Whichever continuous will be the correct value. Then we can fix the file in lamps package (and NIST site).
Thanks for pointing this out.

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Dear Pascal,

I tested it, and found out that the value of 0.25 is in fact correct. 0.85 would create a non-continuous embedding energy function. I now recall that all parameters in the EAM_code file are correct as they passed real MD simulations of all elements. I now recall that I added _code to the file name to reminder myself that the parameters are safe to be used in code.

Thank you for asking the question.

Xiaowang

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