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标题: 关于原子沉积模拟（Cu在Si衬底上沉积）无法观察到Cu的晶相结构问题 [打印本页]

作者
Author: 王国胜 时间: 2025-9-29 22:49
标题: 关于原子沉积模拟（Cu在Si衬底上沉积）无法观察到Cu的晶相结构问题
我在模拟铜（Cu）在硅（Si）衬底上的沉积行为时，利用OVITO的Polyhedral template matching功能观察不到Cu的晶相结构，观察到的只有无晶相结构（如下图所示）。
我用的Cu-Cu之间作用势为eam/fs势、Si-Si之间作用势为tersoff势、Cu-Si之间作用势为tersoff势（Cu-Si之间tersoff势函数我是根据LAMMPS自带的GaN势函数文件改的），所用到的势函数文件放在了附件中。
请问是我的Cu的eam/fs势函数没起到作用呢，还是我的混合势函数用法不对？
[url=]CuSi.tersoff[/url]
[url=]Si.tersoff[/url]
[url=]Mendelev_Cu2_2012.eam.fs[/url]
(, 下载次数 Times of downloads: 3)

我的运行代码如下所示：
dimension    3
units       metal                      # Energy: eV Distance: Angstrom Mass: Kg Times: picosecond
atom_style    atomic                   # Classical particles
boundary    p p f                      # p = periodic, f= fixed
timestep    0.001
neighbor    0.02 bin
neigh_modify every 1 delay 0

#定义region->创建box
region       box block 0 150 0 150 0 150 units box
create_box    3 box

mass          1*2 28
mass          3 64

#模型分区
region       fixed_layer block 5 145 5 145 0 3  units box
region       thermo_layer block 5 145 5 145 3 12  units box
region       newton_layer block 5 145 5 145 12 18 units box
#沉积区域分成49份，模拟沉积随机性
region 1 block 5 25 5 25  120 122
region 2 block 5 25 25 45  120 122
region 3 block 5 25 45 65  120 122
region 4 block 5 25 65 85  120 122
region 5 block 5 25 85 105  120 122
region 6 block 5 25 105 125  120 122
region 7 block 5 25 125 145  120 122

region 8 block 25 45 5 25  120 122
region 9 block 25 45 25 45  120 122
region 10 block 25 45 45 65  120 122
region 11 block 25 45 65 85  120 122
region 12 block 25 45 85 105  120 122
region 13 block 25 45 105 125  120 122
region 14 block 25 45 125 145  120 122

region 15 block 45 65 5 25  120 122
region 16 block 45 65 25 45  120 122
region 17 block 45 65 45 65  120 122
region 18 block 45 65 65 85  120 122
region 19 block 45 65 85 105  120 122
region 20 block 45 65 105 125  120 122
region 21 block 45 65 125 145  120 122

region 22 block 65 85 5 25  120 122
region 23 block 65 85 25 45  120 122
region 24 block 65 85 45 65  120 122
region 25 block 65 85 65 85  120 122
region 26 block 65 85 85 105  120 122
region 27 block 65 85 105 125  120 122
region 28 block 65 85 125 145  120 122

region 29 block 85 105 5 25  120 122
region 30 block 85 105 25 45  120 122
region 31 block 85 105 45 65  120 122
region 32 block 85 105 65 85  120 122
region 33 block 85 105 85 105  120 122
region 34 block 85 105 105 125  120 122
region 35 block 85 105 125 145  120 122

region 36 block 105 125 5 25  120 122
region 37 block 105 125 25 45  120 122
region 38 block 105 125 45 65  120 122
region 39 block 105 125 65 85  120 122
region 40 block 105 125 85 105  120 122
region 41 block 105 125 105 125  120 122
region 42 block 105 125 125 145  120 122

region 43 block 125 145 5 25  120 122
region 44 block 125 145 25 45  120 122
region 45 block 125 145 45 65  120 122
region 46 block 125 145 65 85  120 122
region 47 block 125 145 85 105  120 122
region 48 block 125 145 105 125  120 122
region 49 block 125 145 125 145  120 122
#-》填充基体Si原子

lattice       diamond 5.43
create_atoms 1 region  fixed_layer
create_atoms 2 region  thermo_layer
create_atoms 2 region  newton_layer
group       fixed_region region fixed_layer
group       thermo_region region thermo_layer
group       newton_region region newton_layer
group       heatmov union newton_region thermo_region
group       bottom  union heatmov fixed_region
group       addatoms type 3

write_data    all.data                         # 将当前原子构型写入 data 文件，用于 LAMMPS 重启或分析

#热力学信息输出
thermo       100                      # 每100步输出热力学信息
thermo_style custom step temp pe ke etotal press vol

#插入势函数
pair_style    hybrid tersoff  eam/fs  tersoff tersoff  tersoff
pair_coeff    * * tersoff 1 CuSi.tersoff NULL Si Cu
pair_coeff    * * eam/fs Mendelev_Cu2_2012.eam.fs NULL NULL Cu
pair_coeff    * * tersoff 2 Si.tersoff Si Si NULL
pair_coeff    * * tersoff 3 Si.tersoff Si NULL NULL
pair_coeff    1 3 none
pair_coeff    * * tersoff 4 Si.tersoff NULL Si NULL

#温度初始化
velocity    heatmov create 100 482748

# ------------------- 热驰豫 -------------------
dump       1 all atom 300 thermo.atom
fix          1a fixed_region setforce 0.0 0.0 0.0
fix          1b heatmov nve
fix          1e addatoms nve
fix          1c heatmov langevin 300 300 0.01 43597845
thermo_modify  lost ignore flush yes
run          1000
undump       1

# 沉积模拟
dump          2 all atom 100 deposition.atom

# deposition
variable       i loop 40  # 100次沉积循环
label          loop_start

# 用 i 作为随机数种子的扰动
variable       s1 equal 48291+${i}*(37+${i})
variable       s2 equal 15673+${i}*(37+${i})
variable       s3 equal 73984+${i}*(37+${i})
variable       s4 equal 29567+${i}*(37+${i})
variable       s5 equal 86412+${i}*(37+${i})
variable       s6 equal 52789+${i}*(37+${i})
variable       s7 equal 18345+${i}*(37+${i})
variable       s8 equal 64128+${i}*(37+${i})
variable       s9 equal 37856+${i}*(37+${i})
variable       s10 equal 91234+${i}*(37+${i})
variable       s11 equal 56789+${i}*(37+${i})
variable       s12 equal 23456+${i}*(37+${i})
variable       s13 equal 78901+${i}*(37+${i})
variable       s14 equal 45678+${i}*(37+${i})
variable       s15 equal 12345+${i}*(37+${i})
variable       s16 equal 67890+${i}*(37+${i})
variable       s17 equal 34567+${i}*(37+${i})
variable       s18 equal 89012+${i}*(37+${i})
variable       s19 equal 56734+${i}*(37+${i})
variable       s20 equal 23478+${i}*(37+${i})
variable       s21 equal 78956+${i}*(37+${i})
variable       s22 equal 45623+${i}*(37+${i})
variable       s23 equal 12389+${i}*(37+${i})
variable       s24 equal 67845+${i}*(37+${i})
variable       s25 equal 34512+${i}*(37+${i})
variable       s26 equal 89067+${i}*(37+${i})
variable       s27 equal 56701+${i}*(37+${i})
variable       s28 equal 23489+${i}*(37+${i})
variable       s29 equal 78934+${i}*(37+${i})
variable       s30 equal 45670+${i}*(37+${i})
variable       s31 equal 12358+${i}*(37+${i})
variable       s32 equal 67823+${i}*(37+${i})
variable       s33 equal 34590+${i}*(37+${i})
variable       s34 equal 89045+${i}*(37+${i})
variable       s35 equal 56712+${i}*(37+${i})
variable       s36 equal 23467+${i}*(37+${i})
variable       s37 equal 78990+${i}*(37+${i})
variable       s38 equal 45613+${i}*(37+${i})
variable       s39 equal 12378+${i}*(37+${i})
variable       s40 equal 67834+${i}*(37+${i})
variable       s41 equal 34501+${i}*(37+${i})
variable       s42 equal 89056+${i}*(37+${i})
variable       s43 equal 56723+${i}*(37+${i})
variable       s44 equal 23488+${i}*(37+${i})
variable       s45 equal 78945+${i}*(37+${i})
variable       s46 equal 45602+${i}*(37+${i})
variable       s47 equal 12367+${i}*(37+${i})
variable       s48 equal 67892+${i}*(37+${i})
variable       s49 equal 34557+${i}*(37+${i})

fix          1 addatoms deposit 20 3 1000 ${s1} region 1 near 1 vz -10 -20 units box
fix          2 addatoms deposit 20 3 1000 ${s2} region 2 near 1 vz -10 -20 units box
fix          3 addatoms deposit 20 3 1000 ${s3} region 3 near 1 vz -10 -20 units box
fix          4 addatoms deposit 20 3 1000 ${s4} region 4 near 1 vz -10 -20 units box
fix          5 addatoms deposit 20 3 1000 ${s5} region 5 near 1 vz -10 -20 units box
fix          6 addatoms deposit 20 3 1000 ${s6} region 6 near 1 vz -10 -20 units box
fix          7 addatoms deposit 20 3 1000 ${s7} region 7 near 1 vz -10 -20 units box
fix          8 addatoms deposit 20 3 1000 ${s8} region 8 near 1 vz -10 -20 units box
fix          9 addatoms deposit 20 3 1000 ${s9} region 9 near 1 vz -10 -20 units box
fix          10 addatoms deposit 20 3 1000 ${s10} region 10 near 1 vz -10 -20 units box
fix          11 addatoms deposit 20 3 1000 ${s11} region 11 near 1 vz -10 -20 units box
fix          12 addatoms deposit 20 3 1000 ${s12} region 12 near 1 vz -10 -20 units box
fix          13 addatoms deposit 20 3 1000 ${s13} region 13 near 1 vz -10 -20 units box
fix          14 addatoms deposit 20 3 1000 ${s14} region 14 near 1 vz -10 -20 units box
fix          15 addatoms deposit 20 3 1000 ${s15} region 15 near 1 vz -10 -20 units box
fix          16 addatoms deposit 20 3 1000 ${s16} region 16 near 1 vz -10 -20 units box
fix          17 addatoms deposit 20 3 1000 ${s17} region 17 near 1 vz -10 -20 units box
fix          18 addatoms deposit 20 3 1000 ${s18} region 18 near 1 vz -10 -20 units box
fix          19 addatoms deposit 20 3 1000 ${s19} region 19 near 1 vz -10 -20 units box
fix          20 addatoms deposit 20 3 1000 ${s20} region 20 near 1 vz -10 -20 units box
fix          21 addatoms deposit 20 3 1000 ${s21} region 21 near 1 vz -10 -20 units box
fix          22 addatoms deposit 20 3 1000 ${s22} region 22 near 1 vz -10 -20 units box
fix          23 addatoms deposit 20 3 1000 ${s23} region 23 near 1 vz -10 -20 units box
fix          24 addatoms deposit 20 3 1000 ${s24} region 24 near 1 vz -10 -20 units box
fix          25 addatoms deposit 20 3 1000 ${s25} region 25 near 1 vz -10 -20 units box
fix          26 addatoms deposit 20 3 1000 ${s26} region 26 near 1 vz -10 -20 units box
fix          27 addatoms deposit 20 3 1000 ${s27} region 27 near 1 vz -10 -20 units box
fix          28 addatoms deposit 20 3 1000 ${s28} region 28 near 1 vz -10 -20 units box
fix          29 addatoms deposit 20 3 1000 ${s29} region 29 near 1 vz -10 -20 units box
fix          30 addatoms deposit 20 3 1000 ${s30} region 30 near 1 vz -10 -20 units box
fix          31 addatoms deposit 20 3 1000 ${s31} region 31 near 1 vz -10 -20 units box
fix          32 addatoms deposit 20 3 1000 ${s32} region 32 near 1 vz -10 -20 units box
fix          33 addatoms deposit 20 3 1000 ${s33} region 33 near 1 vz -10 -20 units box
fix          34 addatoms deposit 20 3 1000 ${s34} region 34 near 1 vz -10 -20 units box
fix          35 addatoms deposit 20 3 1000 ${s35} region 35 near 1 vz -10 -20 units box
fix          36 addatoms deposit 20 3 1000 ${s36} region 36 near 1 vz -10 -20 units box
fix          37 addatoms deposit 20 3 1000 ${s37} region 37 near 1 vz -10 -20 units box
fix          38 addatoms deposit 20 3 1000 ${s38} region 38 near 1 vz -10 -20 units box
fix          39 addatoms deposit 20 3 1000 ${s39} region 39 near 1 vz -10 -20 units box
fix          40 addatoms deposit 20 3 1000 ${s40} region 40 near 1 vz -10 -20 units box
fix          41 addatoms deposit 20 3 1000 ${s41} region 41 near 1 vz -10 -20 units box
fix          42 addatoms deposit 20 3 1000 ${s42} region 42 near 1 vz -10 -20 units box
fix          43 addatoms deposit 20 3 1000 ${s43} region 43 near 1 vz -10 -20 units box
fix          44 addatoms deposit 20 3 1000 ${s44} region 44 near 1 vz -10 -20 units box
fix          45 addatoms deposit 20 3 1000 ${s45} region 45 near 1 vz -10 -20 units box
fix          46 addatoms deposit 20 3 1000 ${s46} region 46 near 1 vz -10 -20 units box
fix          47 addatoms deposit 20 3 1000 ${s47} region 47 near 1 vz -10 -20 units box
fix          48 addatoms deposit 20 3 1000 ${s48} region 48 near 1 vz -10 -20 units box
fix          49 addatoms deposit 20 3 1000 ${s49} region 49 near 1 vz -10 -20 units box

run          27000
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next          i
jump          in.1.lmp loop_start

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