cmse.postech.ac.kr - 2NN MEAM : Postech CMSE Lab.

Home of 2NN MEAM Interatomic Potential

Introduction of 2NN MEAM

	The modified embedded atom method (MEAM) potential is the first semi-empirical interatomic potential formalism that showed the possibility that one single formalism can be applied to a wide range of elements including fcc, bcc, hcp, diamond-structured elements, and even gaseous elements.
	M.I. Baskes, Phys. Rev. B 46, 2727 (1992) M.I. Baskes and R.A. Johnson, Modell. Simul. Mater. Sci. Eng. 2, 147 (1994)

	The origianl MEAM formalism was modified to solve some stability problems, extending the interaction range to the second nearest-neighbor partially. The modified formalism is named the second nearest-neighbor (2NN) MEAM.
	B.-J. Lee and M.I. Baskes, Phys. Rev. B 62, 8564 (2000) B.-J. Lee, M.I. Baskes, H. Kim, and Y.K. Cho, Phys. Rev. B 64, 184102 (2001)

2NN MEAM in KISSMD / LAMMPS

KISSMD : KISSMD (Kinetic Simulation System based on molecular dynamics) is an in-house MD simulation code that uses the 2NN MEAM interatomic potential formalism.
LAMMPS : The present 2NN MEAM formalism was recently (Feb. 14, 2011) implemented on the LAMMPS-MEAM engine in a collaboration with Dr. Greg Wagner, Sandia National Lab.

Typical Example for 2NN MEAM : Fe-Mn binary system


KISSMD	Contents	LAMMPS

kissmd.f	Code file	refer to http://lammps.sandia.gov

eam_db.tdb	Potentials	library.meam, FeMn-para.meam

FCC.in	Input Script	in.FeMn

fcc_50mn.ini	Coordination file	fcc_50mn.inil

KISSMD-User Guide lattice.f (coord. generator)	Etc.	-

Conversion Program : KISSMD parameters to LAMMPS parameters
Precautions using 2NN MEAM in LAMMPS
- When converting 2NN MEAM parameters between LAMMPS and KISSMD,
- When using the diamond structure for reference in LAMMPS,
Currently, 2NN MEAM potential is available for these materials systems.
LAMMPS Examples : Board

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