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.
已有 2 条评论
博主,请问关于二元合金的势文件("setfl"format),两种金属的rcutoff不一样,line5中的rcutoff取哪一个?
您好,不知您做的哪方面的二元合金?我最近也在为势函数发愁,不知能否留个联系方式共同交流学习!