Lower substrate material

28 views
Skip to first unread message

機械工程系廖育笙

unread,
Oct 23, 2022, 9:07:06 PM10/23/22
to qcmethod
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

unread,
Oct 23, 2022, 9:07:25 PM10/23/22
to 機械工程系廖育笙
这是来自QQ邮箱的自动回复邮件。
 
您好,您的邮件已收到,如果没能及时回复您,请原谅。

Ellad Tadmor

unread,
Oct 26, 2022, 9:19:57 AM10/26/22
to qcmethod
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:
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:


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

--Ellad Tadmor

yufei_shao

unread,
Oct 26, 2022, 9:20:10 AM10/26/22
to Ellad Tadmor
Reply all
Reply to author
Forward
0 new messages