pele.potentials._fin_sin

class pele.potentials._fin_sin.FinSin

Source

class FinSin(BasePotential):

The Finnis-Sinclair potential for transition metals.

Parameters:

dfloat

d is a cutoff for the pseudo-density

Afloat

A sets the energy scale for the attractive term

betafloat

beta adjusts the repulsive term at short distance

cfloat

c is a cutoff for the pairwise repulsive term

c0,c1,c2float

Additional fitting parameters

Notes

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

Here is a selection of representative parameter values: [ Phil. Mag. A 50, 45 (1984); ibid. 53, 161 (1986). ]:

Metal:   Vanadium    Chromium  Molybdenum    Tungsten

    d=   3.692767    3.915720    4.114825    4.400224
    A=   2.010637    1.453418    1.887117    1.896373
 beta=        0.0         1.8         0.0         0.0
    c=        3.8         2.9        3.25        3.25
  c_0= -0.8816318  29.1429813  43.4475218  47.1346499
  c_1=  1.4907756 -23.3975027 -31.9332978 -33.7665655
  c_2= -0.3976370   4.7578297   6.0804249   6.2541999