Examples using EAM potentials

The examples in eam-NiAl use EAM parameters by Voter and Chen for NiAl alloys and perform genericl MD simulations.

Table 1. The files listed in eam-NiAl package.

filename class comment
eam-NiAl-run.pl script

A perl script to run the test.
EAMPOT.NiAl potential

Contains the parameters for EAM NiAl-potential. Format implemented by R. Hennig. Possible problems with mapping species indices.
EAMPOT.NiAl.xml potential

Contains the parameters for EAM NiAl-potential.Recommended.
Ni3Al.xml particleset

Contains an input configuration to construct fcc structure with a cubic lattice. Uses attrib's to add particle attributes.
Ni3Al.group.xml particleset

Contains an input configuration to construct fcc structure with a cubic lattice. This is equivalent to Ni3Al.xml. Uses group and atom to add particle attributes.
evn-eam.xml ohmmsapp

A main xml file to perform constant energy, volume and number simulation.
tvn-eam.xml ohmmsapp

A main xml file to perform constant temperature, volume and number simulation.

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$Date: 2004/07/14 18:42:28 $ Home  
Copyright © 2004 Jeongnim Kim.