²é¿´: 2087  |  »Ø¸´: 3
¡¾ÐüÉͽð±Ò¡¿»Ø´ð±¾ÌûÎÊÌ⣬×÷ÕßÅ·Ñô·Ê³¦½«ÔùËÍÄú 15 ¸ö½ð±Ò

Å·Ñô·Ê³¦

гæ (³õÈëÎÄ̳)

[ÇóÖú] Á¤Çà/¶þÑõ»¯¹è¸´ºÏ²ÄÁϽçÃæÀ­ÉìµÄ·Ö×Ó¶¯Á¦Ñ§Ä£Äâ

×î½üÔÚ×öÁ¤ÇàºÍ¶þÑõ»¯¹èµÄ½çÃæÀ­°ÎÄ£ÄâÖУ¬Óöµ½ÁËÒ»¸öÎÊÌ⣬¾ÍÊǹ̶¨µ×ϲ¿·ÖÁ¤Ç࣬À­°Î¶þÑõ»¯¹èÕûÌå¡£½á¹ûµ±¶þÑõ»¯¹è·¢Éú¶þ°£×óÓÒµÄÎ»ÒÆÊ±£¬ÓֻᱻÁ¤ÇàµÄÁ¦¸ø¡°³¶»ØÈ¥¡±¡£ÇëÎÊÒ»ÏÂÕâÒªÔõô½â¾ö£¿
Õâ¸öÊÇÈ«²¿inÎļþ£º
# Initialization
units           real
boundary        p p s
atom_style      full
neighbor        0.3 bin


#Dreiding potential information
bond_style      harmonic
angle_style     harmonic
dihedral_style        opls
pair_style            lj/cut/coul/cut 9.5 9.5
pair_modify     mix geometric
improper_style  cvff
special_bonds   lj/coul 0.0 0.0 0.5


read_data       Layer.data

#Area division1
region          sio2 block INF INF INF INF 62.0 INF units box
region          base block INF INF INF INF 70 INF units box  
group           sio2 region sio2
group           base region base
group           asphalt subtract all sio2


#minimization
min_style       cg
minimize        1e-10 1e-10 5000 5000

#Equilibration Stage1 (Langevin dynamics at 500 K)
velocity             all create 500.0 1231
fix                        1 all nve/limit 0.05
fix                        2 all langevin 500.0 500.0 10.0 904297
thermo_style        custom step temp press
thermo          100
timestep            1
run                        100000
unfix           1
unfix           2
write_data      after.data1

#Equilibration Stage2
fix             1 all nvt temp 500.0 500.0 50
fix             2 all momentum 1 linear 1 1 1
reset_timestep  0
thermo_style        custom step temp press
thermo          100
timestep            1
run                        100000
unfix           1
unfix           2
write_data      after.data2

#Equilibration Stage3
fix             1 all npt temp 500.0 300.0 50 x 1 1 1000 y 1 1 1000
fix             2 all momentum 1 linear 1 1 1
reset_timestep  0
thermo_style        custom step temp press
thermo          100
timestep            1
run                        100000
unfix           1
unfix           2
write_data      after.data3

#Equilibration Stage4
fix             1 all npt temp 300.0 300.0 50 x 1 1 1000 y 1 1 1000
fix             2 all momentum 1 linear 1 1 1
reset_timestep  0
thermo_style        custom step temp press epair ebond eangle edihed pxx pyy pzz lx ly lz
thermo          100
timestep            1
run                        100000
unfix           1
unfix           2
write_data      after.data4
write_restart   restart.equil

#Area division2
reset_timestep  0
region          lower block INF INF INF INF INF 30 units box
group           lower region lower
group           mobile subtract all sio2 lower

#changebox to larger
change_box      all z delta 0 100 units box

#Compute settings
compute         1 mobile stress/atom NULL
compute         fzz mobile reduce sum c_1[3]
compute         v mobile voronoi/atom only_group
compute         vv mobile reduce sum c_v[1]
variable        sigma equal c_fzz/(c_vv*10)
compute         d sio2 displace/atom
compute         dd sio2 reduce ave c_d[3]
thermo_style    custom step c_dd v_sigma
thermo          10

#Pull-off test
velocity        sio2 set 0.0 0.0 1e-4
fix             1 lower setforce 0.0 0.0 0.0
velocity        lower set 0.0 0.0 0.0
fix             2 all nvt temp 300 300 50
dump            1 all atom 100 tension.xyz
run             20000
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ֻСÇàÍÜ

гæ (³õÈëÎÄ̳)

ÄãºÃ£¬ÇëÎÊÎÊÌâ½â¾öÁËÂð

·¢×ÔСľ³æAndroid¿Í»§¶Ë
2Â¥2022-07-08 11:19:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¾íÍõÖ®Íõ.

гæ (СÓÐÃûÆø)

3Â¥2022-10-08 10:32:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

1124909494

гæ (СÓÐÃûÆø)

ÄãºÃ£¬ÎÒÒ²ÊÇ×öÁ¤ÇàµÄ£¬¿ÉÒÔ½»Á÷Ò»ÏÂÂð

·¢×ÔСľ³æAndroid¿Í»§¶Ë
4Â¥2024-05-08 17:04:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Å·Ñô·Ê³¦ µÄÖ÷Ìâ¸üÐÂ
²»Ó¦Öú È·¶¨»ØÌûÓ¦Öú (×¢Ò⣺ӦÖú²Å¿ÉÄܱ»½±Àø£¬µ«²»ÔÊÐí¹àË®£¬±ØÐëÌîд15¸ö×Ö·ûÒÔÉÏ)
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 346·Ö²ÄÁÏÇóµ÷¼Á +5 snow_·´¼¾½Ú°æ 2026-03-07 5/250 2026-03-07 22:40 by Leeding1356
[¿¼ÑÐ] ²ÄÁϹ¤³Ì085601µ÷¼ÁÇóÀÏʦÊÕÁô +4 ǿľľľ 2026-03-07 4/200 2026-03-07 22:34 by Leeding1356
[¿¼ÑÐ] 301Çóµ÷¼Á +5 Ò»¶þLV 2026-03-07 5/250 2026-03-07 22:20 by 18137688336
[¿¼ÑÐ] 0307»¯Ñ§Çóµ÷¼Á +6 0ok0k 2026-03-07 6/300 2026-03-07 20:10 by pies112
[¿¼ÑÐ] Ò»Ö¾Ô¸211 085600 280Êý¶þÓ¢¶þÇóµ÷¼Á +3 ÔÂɽб 2026-03-06 3/150 2026-03-07 18:56 by houyaoxu
[¿¼ÑÐ] 289Çóµ÷¼Á +10 yangæÃ 2026-03-02 12/600 2026-03-07 17:34 by һͷ¿ªÐĵĸç˹À
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ 292·Ö Çóµ÷¼Á +6 ³ÌÇçÖ® 2026-03-06 6/300 2026-03-07 09:22 by Õ¶»êµÎÍÃ×Ó£¡
[¿¼ÑÐ] Çóµ÷¼Á +4 ºôºô£¿~+123456 2026-03-06 4/200 2026-03-06 23:11 by L135790
[¿¼ÑÐ] 273Çóµ÷¼Á +5 ÐÇÐÇ111222 2026-03-02 7/350 2026-03-06 20:17 by ÐÇÐÇ111222
[¿¼ÑÐ] ²ÄÁÏ¿¼ÑÐ339Çóµ÷¼Á +3 Karry*^_^* 2026-03-04 3/150 2026-03-06 00:32 by wutongshun
[¿¼ÑÐ] ²ÄÁÏ085601Ò»Ö¾Ô¸¹þ¹¤´ó317 +4 ѹÆÈ¸ÐÐÐ 2026-03-04 4/200 2026-03-05 20:08 by ºÚÒÂÂøÍ·ÈË
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ085600 319·Ö ²ÄÁÏÓ뻯¹¤ ½ðÊô·½Ïò Çóµ÷¼Á +6 Çà¿Æ11 2026-03-02 6/300 2026-03-05 10:05 by oxidpl
[¿¼ÑÐ] 266Çóµ÷¼Á +7 ÍÛÈûÍõ˧ 2026-03-03 7/350 2026-03-04 20:30 by Ò»ÇÐOK
[¿¼ÑÐ] 0857Çóµ÷¼Á +4 CDDD1013 2026-03-04 4/200 2026-03-04 16:08 by zhukairuo
[¿¼ÑÐ] ±¾¿ÆÌ«Ô­Àí¹¤²É¿ó¹¤³Ì£¬Çóµ÷¼Á +3 onlx 2026-03-01 3/150 2026-03-04 15:57 by Stephen_ym
[¿¼ÑÐ] »·¾³µ÷¼Á +8 chenhanheng 2026-03-02 8/400 2026-03-03 22:13 by Áõ±ø
[¿¼ÑÐ] 0703»¯Ñ§306µ÷¼Á +4 26ÒªÉϰ¶ 2026-03-03 4/200 2026-03-03 20:08 by yoyohj0427
[¿¼ÑÐ] Çóµ÷¼Á +4 Guo_yuxuan 2026-03-02 5/250 2026-03-03 14:39 by xiaomc_gzh
[¿¼ÑÐ] 307Çóµ÷¼Á +6 wyyyqx 2026-03-01 6/300 2026-03-03 09:24 by 2235787770
[¿¼ÑÐ] 288Çóµ÷¼Á +3 ÉÙ71.8 2026-03-02 5/250 2026-03-03 06:01 by tgxtgxtgx9
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û