Lammps模拟（一）单晶铜纳米压痕模拟

1.建模

dimension	    3
units		    metal 
boundary	    p p f
atom_style	    atomic
########################################################################
#---------------------------------------建模----------------------------
variable        a equal 3.615   #晶格常数值
variable        lx equal 50    #盒子           
variable        ly equal 50    #三个方向 
variable        lz equal 150    #大小

###创建盒子
lattice	        fcc $a orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region		    box block 0.0 ${lx} 0 ${lx} 0.0 ${lz} units box
create_box	    4 box
###创建基体原子
region		    boundary_layer_down block INF INF INF INF INF 5 units box
region		    thermostat_layer block INF INF INF INF 5 10 units box
region		    newtonian_layer block INF INF INF INF 10 60 units box
region		    substracte union 3 boundary_layer_down thermostat_layer newtonian_layer	units box
create_atoms	1 region substracte units box
###创建压头原子（这里的纳米压痕用的是实际压头）
lattice	        diamond 3.57 	
region		    indent sphere 25 25 80 12 units box
create_atoms	4 region indent units box
###设定原子质量
mass		    1 63.55         #Cu
mass		    2 63.55         #Cu
mass		    3 63.55         #Cu
mass		    4 12.01         #C
#----------------------------------------划分组----------------------------------
group		    boundary_layer_down region boundary_layer_down
group		    thermostat_layer region thermostat_layer
group		    newtonian_layer region newtonian_layer
group		    tool region indent

set		        group boundary_layer_down type 1
set		        group thermostat_layer type 2
set		        group newtonian_layer type 3
set		        group tool type 4

write_data      intial.data

2.设置势函数

##################################################################################
#---------------------------------势函数------------------------------------------
pair_style      hybrid eam morse 9.025

pair_coeff      1*3 1*3 eam Cu_u3.eam 
pair_coeff      3 4 morse 0.087 5.14 2.05 
pair_coeff      1*2 4 none
pair_coeff      4 4 none
#要删除
variable        tstp equal 0.001
variable        T equal 293
variable        thermo_step equal 1000
variable        relax_step  equal 500000

3.弛豫

#---------------------------------弛豫-----------------------------
neighbor      3.0 bin
neigh_modify  delay 5
compute          newTemp thermostat_layer temp
fix            1 all nve
fix            2 boundary_layer_down setforce 0.0 0.0 0.0

velocity      newtonian_layer set NULL NULL NULL 
velocity      thermostat_layer create $T 5812775 temp newTemp 
fix            3 thermostat_layer temp/rescale 10 $T $T 10 1
fix_modify      3 temp newTemp

timestep      ${tstp}
thermo        ${thermo_step}
thermo_modify  temp newTemp
thermo_style  custom step c_newTemp press pe ke etotal
run            ${relax_step}

write_data      yahen.data
write_restart   yahen.restart

4.纳米压痕

#-----------------------------压痕实现-----------------------
variable        depth equal 30    #压入深度为30埃
variable        distance equal 10 #压头与表面的初始距离为10埃
variable        loadv equal 0.1  #加载速度为0.1埃/ps
variable        load_step equal (v_depth+v_distance)/v_loadv/(${tstp})
variable        hold_step equal 20000 
###计算压入深度
variable      dis equal xcm(tool,z)
variable        initial_dis equal ${dis}    
variable        disp equal -(v_dis-(${initial_dis}))
###计算压入载荷
#方法一
variable      m1 equal fcm(tool,z)           #用压头质心的受力计算载荷
variable        unit equal 1.602*1.0e-3        #单位换算成μN
variable        load1 equal v_m1*(${unit})
#方法二
#compute       forcez tool property/atom fz     
#compute        m2 tool reduce sum c_forcez   #也可以用压头z方向受到的合力计算载荷
#variable        load2 equal c_m2*(${unit})
#----------------------------------加载过程-------------------
dump        1 all custom 10000 ./output/indentation/Indentation.lammpstrj id type x y z 
fix            5 tool move linear 0.0 0.0 -${loadv} units box 
fix            6 all print 100 "${disp} ${load1} ${load2}" file ./output/indentation/load_disp.txt
run            ${load_step}

#-----------------------------------保持阶段-------------------
fix            7 tool move linear 0 0 0 units box
run            ${hold_step}

#-----------------------------------卸载过程--------------------
fix            7 tool move linear 0.0 0.0 ${loadv} units box 
run            ${load_step}

可根据需求，设置不同的下压力、下压速度，研究不同参数下的铜的变形情况。

本案例输出下压深度与压力曲线图：