Lower substrate material

[機械工程系廖育笙]

Dear professor, can the modeled lower substrate material be used as two materials? I want to simulate copper and gold at the same time, but there is no potential energy function of copper and gold.

Thank you.

[yufei_shao]

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[Ellad Tadmor]

Hello--

You need to find an EAM parameterization that supports both copper and gold and the interactions between them. Two possibilities in the OpenKIM repository are:

• https://openkim.org/id/EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000
• https://openkim.org/id/EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000

For each of these, click on "Files" in the upper right corner to be directed to the bottom of the page where the parameter files are available. Make sure to read the documentation for the EAM potential in OpenKIM so that you understand the format of the files in order to adjust it for QC (which used standard DYNAMO format) as needed:

https://openkim.org/files/MD_120291908751_005/README

Alternatively, you can find EAM parameters set for Au-Cu elsewhere and transform them to the expected QC format.

--Ellad Tadmor

[yufei_shao]