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