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wangwen552

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注册: 2013-10-14
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专业: 固体力学

[求助] LAMMPS模拟合金体系已有1人参与

先介绍一下，我想用LAMMPS模拟CuAl合金，因为Cu和Al都是FCC结构，所以我先用matlab程序建一个多晶纯Cu的二维模型，然后将得到的模型数据文件中的一定比例的原子类型替换成Al原子类型，这样得到的初始的模型如图1（灰色为Cu原子，蓝色为Al原子），然后我将这个模型用LAMMPS计算（npt,300K下relax）后，得到的结果竟然如图2和3，图2是dump0(即relax0步)，图3是dump100000（即relax100000步）。请各位LAMMPS届大侠帮忙看一下，这是怎么回事？

我的in文件如下：
# initial conditions
boundary    p p p
#processors 4 4 10
dimension 3
units       metal
atom_style atomic
neighbor 2.0 bin
neigh_modify delay 10 check yes

# read initial geometry configuration, including atom numbers, atom types, simulation box sizes, atom mass, atom coordinates

read_data poly_crys_lmp.dat

# potentials

pair_style adp
pair_coeff * * Al_Cu.adp Al Cu

# identify a collection of atoms as belonging to this group

group copper type 2

# delete atoms which are too close at the boundary region

delete_atoms overlap 1.0 all all

# calculate Common Neighbor Analysis for each atom

compute 1 copper cna/atom 3.085764

# calculates the pressure of the entire system

compute p all pressure thermo_temp

# define what variables for thermal output

thermo_style custom step temp press c_p[1] c_p[2] c_p[3] vol etotal
thermo 50
timestep 0.002
# energy minimization

min_style cg
minimize 1.0e-6 1.0e-6 100000 100000
reset_timestep 0

# define how to dump a snapshot of atom quantities to one file

dump 1 all custom 50000 dump1.* x y z id c_1

# The simulated samples are relaxed in the isobaric-isothermal ensemble under pressre 0 bar and temperature 300 k

fix 2 all npt temp 300.0 300.0 0.2 x 0.0 0.0 2.0 y 0.0 0.0 2.0 z 0.0 0.0 2.0 couple none
run 50000
write_restart restart.relax100ps
run 50000
write_restart restart.relax200ps