pele.potentials._sutton_chen

class pele.potentials._sutton_chen.SuttonChen

Source

class SuttonChen(BasePotential):

The sutton chen potential

for modelling the surfaces of metal crystals

First calculate the potential energy. Choosing SIG=sqrt(2) makes the unit of length the bulk nearest-neighbour distance. Choosing SIG to be the bulk lattice constant (=sqrt(2)x nn-distance) gives the original SC form. Can also choose sigma=eps=1 and then scale the energies by eps and the distances by sig:

metal  NN  MM   SCEPS/eV    SCC   SIG
 Cu     9   6   0.012382  39.432
 Ni     9   6   0.015707  39.432
 Ag    12   6   0.002542  144.41
 Au    10   8   0.012793  34.408
 Pt    10   8   0.019833  34.408
 Pd    12   7   0.004179  108.27