* * * Ni-Al-H EAM potential from Baskes et al. * "Atomistic Calculations of Hydrogen Interactions with Ni3Al * Grain Boundaries and Ni/Ni3Al Interfaces" * Sandia Report SAND94-8741, January 1995 * Created by Xianwei Sha, 08/19/97 * * Types 1-Ni 2-Al 3-H * * Set echo off * echo off * * Set the mass of Ni, Al and H for the convenience of the user * calc MASS1=58.710 calc MASS2=26.982 calc MASS3=1.0080 * * Set the time step * calc DTIME=4e-16 * dtime DTIME * Set the energy units in potential table * eunit eV * * Set potential type to EAM POTENTIAL SET EAM 3 * POTENTIAL EMBED 1 1000 0 12.9942227 0.0000000000000000E+00 -0.1332662793615358E+00 -0.1452921454581837E+00 -0.1523531912368142E+00 -0.1581862523552362E+00 -0.1639082041116888E+00 -0.1699426545382059E+00 -0.1764570476376752E+00 -0.1835109199136706E+00 -0.1911112227682255E+00 -0.1992425242400153E+00 -0.2078735593152208E+00 -0.2169708161705926E+00 -0.2264981576262208E+00 -0.2364198685383210E+00 -0.2467010212354559E+00 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