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Re: [lammps-users] The divergence in functional forms of ZBL screened potential
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Re: [lammps-users] The divergence in functional forms of ZBL screened potential


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 21 Sep 2017 08:16:30 -0600

Aidan can comment.

Steve

On Thu, Sep 21, 2017 at 3:33 AM, Peter Chu <bdzhu@...5255...> wrote:

Hi, all

      In LAMMPS manual of command pair_style zbl, the denominator of parameter a is (Zi^0.23+Zj^0.23), and J.F. Ziegler, J. P. Biersack and U. Littmark, “The Stopping and Range of Ions in Matter,” Volume 1, Pergamon, 1985 is cited. But I found in early Ziegler's thesis (Nuclear Instruments and Methods 194 (1982) 93-100), this denominator is taken as (sqrt(Zi)+sqrt(Zj))^2/3. What's more, in some more recent articles dealing with potential fitting, that denominator always taken as (Zi^(2/3)+Zj^(2/3)).

      I'm not sure which form should i taken when tabulating potentials, since they are obviously not equivalent to each other. Can anyone explain this to me ?

 

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Best Regards,

Bida Zhu

PHD candidate

Huazhong University of Science and Technology

Department of Mechanics

China

bdzhu@...5255...

 


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