嵌入原子势(EAM)势函数的格式

In computational chemistry and computational physics, the embedded atom model, embedded-atom method or EAM, is an approximation describing the energy between atoms, an interatomic potential.

There are two format for EAM potential used in DYNAMO 86

“setfl“ format

Line 1 ~ 3 : comments
Line 4 : ntypes
Line 5 : nrho drho nr dr rcutoff
Line 6 : ielem(i) amass(i) blat(i) lat(i)
Line 7 : embedding function

Line x : ielem(j) amass(j) blat(j) lat(j)
Line x+1 : embedding function

Line y : electron density

Line p1 : pair potential between type1 and type1

Line p2 : pair potential between type2 and type1

Line p3 : pair potential between type2 and type 2

Note:
ntypes : number of element types in the potential
nrho : number of points for the electron density
drho : increment of electron density
nr : number of points for the pair potential
dr : increment of inter-atomic distance
rcutoff : cut-off distance
ielem(i) : atomic number for element(i)
amass(i) : atomic mass for element(i)
blat(i) : lattice constant for elemnent(i)
lat(i) : lattice type for element(i)

“funcfl“ format

Line 1 : comments
Line 2 : ielem amass blat lat
Line 3 : nrho drho nr dr rcutoff
Line 4 : embedding function

Line x’ : pair potential

Line y’ : electron density

Note:
nrho : number of points for the electron density
drho : increment of electron density
nr : number of points for the pair potential
dr : increment of inter-atomic distance
rcutoff : cut-off distance
ielem : atomic number for this element
amass : atomic mass for this element
blat : lattice constant for this elemnent
lat : lattice type for this element

The pair potential is in the format of r · p(r), where, r is inter-atomic distance, p(r) is the real pair potential. This format is chosen for computational purpose when using code like DYNAMO.

标签: lammps, 势函数

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