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src/USER-CD-EAM/README Normal file
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The files in this directory are a user-contributed package for LAMMPS.
The person who created these files is Alexander Stukowski (stukowski
at mm.tu-darmstadt.de) Contact him directly if you have questions.
This package implements the concentration-dependent EAM (CD-EAM)
potential for multi-component systems.
Specifically, the pair style implements an improved version of the
original CD-EAM formalism. The new version (a.k.a. one-site model;
cdeamVersion==1) has been published in
A. Stukowski, B. Sadigh, P. Erhart and A. Caro
Efficient implementation of the concentration-dependent embedded
atom method for molecular-dynamics and Monte-Carlo simulations
Model. Simul. Mater. Sci. Eng., 2009, 075005
This new formulation is more efficient for MD and Monte-Carlo
simulations and is the default.
The original formulation (a.k.a. two-site model; cdeamVersion==2) is
also implemented and has been published in
A. Caro, D. A. Crowson and M. Caro
Classical Many-Body Potential for Concentrated Alloys and the
Inversion of Order in Iron-Chromium Alloys
Phys. Rev. Lett., APS, 2005, 95, 075702

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src/USER-CD-EAM/pair_cdeam.cpp
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------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Alexander Stukowski (stukowski at mm.tu-darmstadt.de)
Contributing author: Alexander Stukowski
Technical University of Darmstadt,
Germany Department of Materials Science
------------------------------------------------------------------------- */
/*
Concentration-dependent EAM (CD-EAM) potential for multi-component
systems.
This potential class implements an improved version of the original
CD-EAM formalism. The new version (a.k.a. one-site model;
cdeamVersion==1) has been published in
A. Stukowski, B. Sadigh, P. Erhart and A. Caro
Efficient implementation of the concentration-dependent embedded
atom method for molecular-dynamics and Monte-Carlo simulations
Model. Simul. Mater. Sci. Eng., 2009, 075005
This new formulation is more efficient for MD and Monte-Carlo
simulations and is the default.
The original formulation (a.k.a. two-site model; cdeamVersion==2) is
also implemented and has been published in
A. Caro, D. A. Crowson and M. Caro
Classical Many-Body Potential for Concentrated Alloys and the
Inversion of Order in Iron-Chromium Alloys
Phys. Rev. Lett., APS, 2005, 95, 075702
*/
#include "math.h"
#include "stdio.h"
#include "stdlib.h"
@ -54,7 +31,6 @@
#include "error.h"
using namespace LAMMPS_NS;
//using namespace std;
// This is for debugging purposes. The ASSERT() macro is used in the code to check
// if everything runs as expected. Change this to #if 0 if you don't need the checking.