pele.potentials._gupta

class pele.potentials._gupta.gupta

Source

class gupta(BasePotential):

The Gupta potential for transition metals.

Parameters:

pfloat

p is dimensionless, goes inside the repulsive exponential

qfloat

q is dimensionless, goes inside the attractive exponential (i.e. the pseudo-density)

Afloat

A is an energy pre-factor for the pairwise repulsion

xifloat

xi is an energy pre-factor for the many-body attraction

Notes

The default parameter set is for Platinum, with the values fitted to bulk properties and also adequate for clusters.

Here is a selection of representative parameter values: [ Cleri and Rosato, PRB 48, 22 (1993) ]

Metal p q A (eV) xi (eV)

Ni 16.999 1.189 0.0376 1.070 Cu 10.960 2.278 0.0855 1.224 Rh 18.450 1.867 0.0629 1.660 Pd 10.867 3.742 0.1746 1.718 Ag 10.928 3.139 0.1028 1.178 Ir 16.980 2.691 0.1156 2.289 Pt 10.612 4.004 0.2975 2.695 Au 10.229 4.036 0.2061 1.790 Al 8.612 2.516 0.1221 1.316 Pb 9.576 3.648 0.0980 0.914 V 5.206 1.220 0.6124 2.441

V* 6.82 1.85 0.10 1.88 [Phys. B 215, 377 (1995)] V^ 6.3579 1.6709 0.2469 2.0396 [PSS B 215, 1127 (1999)]