I am wanting to modify a EAM potential for Al with the ZBL potential for Al.
I see people in literature they say for radiation damage they modify EAM with ZBL for short range distances. What realistic steps can I take with just eam potential file to have it modify with ZBL?
I suspect there is a fairly systematic way to do this, and would
appreciate being pointed in the right direction. Thankx in advance
You can simply perform a spline from the EAM potential to the ZBL potential. It varies on where you want the EAM to ZBL transition to occur, but I have typically seen it at about 1-2 Angstroms. In order to link the ZBL to the EAM, a spline function, such as a cubic hermite or some other form of exponential spline can be utilized to ensure continuity across the transition, as well as matching first derivatives (and for some splines, 2nd derivatives can be matched as well). There is a good outline for this in the appendix of Mendelev, et al, Phil. Mag, 83 (2003) 3977
Yes Mr. Benjamin is correct. It will be better if any body kindly explain steps of splining EAM potential to the ZBL potential in detail.
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