Sutton–Chen EAM¶

Description¶

The sutton_chen_force operator computes the Sutton–Chen many-body potential (single species), a Finnis–Sinclair-type model with power-law functions:

\[ \phi(r) = \varepsilon\left(\frac{a_0}{r}\right)^{n}, \qquad \rho(r) = \left(\frac{a_0}{r}\right)^{m}, \qquad F(\rho) = -c\,\varepsilon\sqrt{\rho} \]

so that the total energy reads

\[ E = \varepsilon \sum_i \left[\frac{1}{2}\sum_{j\neq i}\left(\frac{a_0}{r_{ij}}\right)^{n} - c\sqrt{\rho_i}\right] \]

See the EAM overview for the available operators (sutton_chen_force, sutton_chen_emb, sutton_chen_force_reuse_emb, sutton_chen_init).

Parameter	Units	Description
`epsilon`	energy	Energy scale \(\varepsilon\)
`a0`	distance	Length scale \(a_0\) (lattice constant)
`c`	—	Embedding strength \(c\)
`n`	—	Exponent of the pair term
`m`	—	Exponent of the electron density

YAML syntax¶

sutton_chen_force:
  rcut: VALUE UNITS
  parameters: { c: VALUE , epsilon: VALUE UNITS , a0: VALUE UNITS , n: VALUE , m: VALUE }

VALUE = Physical value of the intended parameter.
UNITS = Units of the provided value that will be passed to the conversion helper for internal units conversion.

Usage example¶

Copper

sutton_chen_force:
  rcut: 7.29 ang
  parameters:
    c: 3.317E+01
    epsilon: 3.605E-21 J
    a0: 0.327E-09 m
    n: 9.050E+00
    m: 5.005E+00

compute_force: sutton_chen_force

The complete input is exaStamp/data/regression_new/potentials/eam/eam_sutton_chen/single_specy.msp. This potential runs on CPU only.