Model name:
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_001
Species symbol (e.g. Si, Au, Al, etc.):
Ti
Atomic mass of the species (g/mol):
47.867
Lattice type (bcc, fcc, sc, or diamond):
fcc
Enter a lattice constant (referred to as a_0 below) in meters about which the energy will be computed (This will usually be the equilibrium lattice constant. Most of the volumes sampled will be about this lattice constant.):
4.181670643389225e-10
Smallest lattice spacing (referred to as a_min below) at which to compute the energy, expressed as a fraction of a_0 (for example, if you wish for a_min to be equal to 0.8*a_0, specify 0.8 for this value):
0.8
Largest lattice spacing (referred to as a_max below) at which to compute the energy, expressed as a multiple of a_0 (for example, if you wish for a_max to be equal to 1.5*a_0, specify 1.5 for this value):
1.5
Number of sample lattice spacings to compute which are >= a_min and < a_0 (one of these sample lattice spacings will be equal to a_min):
18
Number of sample lattice spacings to compute which are > a_0 and <= a_max (one of these sample lattice spacings will be equal to a_max):
23
Enter a value of the lower sample spacing parameter (see README.txt for more details):
8
Enter a value of the upper sample spacing parameter (see README.txt for more details):
20
Isolated atom energy: 0 eV
Maximum of cohesive energy: 4.82259 eV