[Vampier-magnetic material]2:sphere core-shell material

1:input file

注意:partilce-size为圆的直径,由于是外壳包内核的结构,所以如果想要能看到内核原子情况,system-size-z的大小要小于particle-size,相当于把一个西瓜削一刀,才能看到西瓜内的瓤

create:crystal-structure=fcc
create:particle
create:sphere
dimensions:unit-cell-size=3.54
dimensions:system-size-x=8 !nm
dimensions:system-size-y=8 !nm
dimensions:system-size-z=3!nm
dimensions:particle-size= 6 !nm


material:file=coreshell.mat
#---------------------------------------------------
# Simulation attributes
#---------------------------------------------------
sim:temperature=0.1
sim:total-time-steps=11000
sim:time-steps-increment=1000
sim:program=time-series
sim:integrator=monte-carlo
#---------------------------------------------------
# Data output
#---------------------------------------------------
output:time-steps
output:temperature
output:material-magnetisation
config:atoms
config:atoms-output-rate=10

2:material file

#----------------------------
materials:num-materials = 2
#----------------------------
material[1]:exchange-matrix[1] = 3.0e-21
material[1]:exchange-matrix[2] = 1.0e-21
material[1]:atomic-spin-moment = 2.0 !muB
material[1]:damping-constant = 1.0
material[1]:uniaxial-anisotropy-constant = 1.0e-24
#----------------------------
material[2]:exchange-matrix[1] = 1.0e-21
material[2]:exchange-matrix[2] = 3.0e-21
material[2]:atomic-spin-moment = 3.0 !muB
material[2]:damping-constant = 1.0
material[2]:uniaxial-anisotropy-constant = 1.0e-23

material[1]:core-shell-size = 1.0
material[2]:core-shell-size = 0.8

3:生成材料效果

图片描述

4:create:full的结果

注意:只会产生包含一种原子的材料
1:inputfile (material file同上,但是并不会使用两种材料)

create:crystal-structure=fcc
create:full
dimensions:unit-cell-size=3.54
dimensions:system-size-x=3 !nm
dimensions:system-size-y=3 !nm
dimensions:system-size-z=3!nm
dimensions:particle-size= 6 !nm


material:file=coreshell.mat
#---------------------------------------------------
# Simulation attributes
#---------------------------------------------------
sim:temperature=0.1
sim:total-time-steps=11000
sim:time-steps-increment=1000
sim:program=time-series
sim:integrator=monte-carlo
#---------------------------------------------------
# Data output
#---------------------------------------------------
output:time-steps
output:temperature
output:material-magnetisation
config:atoms
config:atoms-output-rate=10

图片描述

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