±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1765  |  »Ø¸´: 8

·îÌì´óԪ˧

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] ×ö½ðÊôÔÚÑõÔ­×Ó»·¾³Ï¶ۻ¯Ä£Ä⣬NVTϵ×ÛϼÓÈÈ£¬ÎªÊ²Ã´ÑõÔ­×ÓÒ»µã¶¼²»¶¯°¡£¡£¡ ÒÑÓÐ2È˲ÎÓë

½¨Ä£Ã»Ê²Ã´ÎÊÌ⣬ÊÇÔÚºÐ×ÓÖÐÑëÇøÓò½¨Á¢ÁËÒ»¸öÇòÐνðÊôÄÉÃ׿ÅÁ££¬ÖÜÎ§Ëæ»ú·Ö²¼ÑõÔ­×Ó£¬²¢ÔÚNVTϵ×ÛÏÂÓÉ300K¼ÓÈȵ½400K£¬Ïë¿´½ðÊôÄÉÃ׿ÅÁ£µÄ¶Û»¯¹ý³Ì¡£

ÿ´Î¼ÆËãºóÓÃVMD¿´½á¹û¶¼ÊǽðÊôÔ­×ÓÒ»Ö±ÔÚÆ½ºâλÖÃ×ö³ÚÔ¥Ô˶¯£¬Õâ¸ö¿ÉÒÔÀí½â£¬±Ï¾¹Î¶Ȳ»¸ß£¬µ«ÎªÊ²Ã´ÖÜΧµÄÑõÔ­×ÓÒ»¶¯¶¼²»¶¯ÄØ£¿

ÊÆº¯ÊýÎÒÒ²ÊDzÎÕÕÂÛÎÄѡȡµÄ£¬¾¿¾¹ÊÇÄÄÀï³öÁËÎÊÌâÄØ£¿£¿£¿£¿Çó´óÉñÃǰï°ïæ°É£¬ÉÔºóÌùÉÏinÎļþ£¬ÎªÕâÊÂÒѾ­¿ìÒ»¸öÀñ°Ýû½øÕ¹ÁË¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

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

·îÌì´óԪ˧

½ð³æ (СÓÐÃûÆø)

# Al dunhua 20nm chiyu

echo                screen
units                metal
atom_style        charge
dimension        3
boundary        f f f

neighbor        2.0 bin
neigh_modify        every 10 delay 0 check yes

# create geometry
# create Feball

region                box block 0 800 0 800 0 800 units box
create_box        2 box

lattice                fcc 3.61
region                lvqiu sphere 400 400 400 10 units box
create_atoms        1 region lvqiu

region                lvqiuwai sphere 400 400 400 15 units box side out
region                yangqiu sphere 400 400 400 30 units box
region                yangqi intersect 2 yangqiu lvqiuwai

create_atoms        2 random 1000 591659 yangqi

group                yang region yangqi
group                Al region lvqiu

pair_style          hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy

pair_coeff           * * coul/streitz AlO.streitz Al O
pair_coeff           * * eam/alloy AlO.eam.alloy Al O


# compute

compute                        2 Al pe/atom

velocity                Al create 300.0 56944 dist gaussian
velocity        yang create 300.0 591037 dist gaussian

fix                        1 all nvt temp 300.0 300.0 0.1
#fix                1 all nve
fix        2 all wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE

fix        3 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz

# thermo

thermo                        1000
thermo_style                custom step temp etotal pe ke
thermo_modify                lost ignore flush yes
timestep                0.001

#dump                5 all cfg 1000 dump.h523.*.cfg mass type xs ys zs
dump                1 all atom 1000 h523.lammpstrj
dump                2 Al custom 1000 h523.*.dump c_2

run                50000
2Â¥2016-05-24 18:31:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

·îÌì´óԪ˧

½ð³æ (СÓÐÃûÆø)

Õâ¸öinÎļþ´¿ÊôÊÇΪÁË¿´ AlºÍOÄܲ»ÄÜ·´Ó¦Ð´µÄÒ»¸öСÊÔÑ飬½á¹û±íÃ÷£¬ÑõÔ­×Ó¸ù±¾²»¶¯£¬Ò»µã¶¼²»ÏñÆøÌ壬AlÔ­×ÓµÄÎ»ÒÆ¶¼±ÈËû´óµÃ¶à£¬OÔ­×Ó»ù±¾ÔÚÔ­µØ²»¶¯£¬²»»áÖ÷¶¯ºÍAlÔ­×Ó½Ó´¥·´Ó¦£¬¾¿¾¹ÊÇÎªÊ²Ã´ÄØ£¿
3Â¥2016-05-24 18:34:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

·îÌì´óԪ˧

½ð³æ (СÓÐÃûÆø)

¶øÇÒÎÒÓÃÁË fix all nvt 300.0 400.0 0.1ÃüÁîΪʲôËãÍêºó¿´logÎļþ ·¢ÏÖ³ýÁ˵ÚÒ»²½ÒÔÍâµÄÿһ²½Î¶ȶ¼ÊÇ0ÄØ£¿£¿£¿
4Â¥2016-05-24 18:40:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

abinitio

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÒýÓûØÌû:
3Â¥: Originally posted by ·îÌì´óԪ˧ at 2016-05-24 18:34:34
Õâ¸öinÎļþ´¿ÊôÊÇΪÁË¿´ AlºÍOÄܲ»ÄÜ·´Ó¦Ð´µÄÒ»¸öСÊÔÑ飬½á¹û±íÃ÷£¬ÑõÔ­×Ó¸ù±¾²»¶¯£¬Ò»µã¶¼²»ÏñÆøÌ壬AlÔ­×ÓµÄÎ»ÒÆ¶¼±ÈËû´óµÃ¶à£¬OÔ­×Ó»ù±¾ÔÚÔ­µØ²»¶¯£¬²»»áÖ÷¶¯ºÍAlÔ­×Ó½Ó´¥·´Ó¦£¬¾¿¾¹ÊÇÎªÊ²Ã´ÄØ£¿

ÄãÏȲ»Òªal£¬ÓÃÕâ¸öÊÆº¯Êý×öÒ»¸ö´¿oµÄ£¬¿´¿´ÊDz»ÊÇÊÆµÄÎÊÌ⣿
5Â¥2016-05-25 09:41:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qw8276617

Òø³æ (СÓÐÃûÆø)

¡ï ¡ï
·îÌì´óԪ˧(abinitio´ú·¢): ½ð±Ò+2, ¸ÐлӦÖú 2016-05-27 08:48:47
°´ÎÒµÄÀí½âûÓÐO-AlÖ®¼äÒÔ¼°O-OÖ®¼äµÄljÊÆ£¬OÔ­×ӿ϶¨ÊDz»»á¶¯µÄ

·¢×ÔСľ³æIOS¿Í»§¶Ë
6Â¥2016-05-26 00:37:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

×·ÃÎ2016

Í­³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÇëÎÊÂ¥Ö÷£¬pair-coeff ΪʲôдÁËÁ½¸öÄØ£¿É¾µôÒ»¸öÊÇʲô½á¹ûÄØ£¿
Ö»Òª¿Ïѧ£¬Ã»ÓÐѧ²»»áµÄ
7Â¥2016-05-26 15:02:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

S201405010

гæ (³õÈëÎÄ̳)

ÄãºÃ£¬Çë½Ìһϣ¬ÎÒ×öÓлú·Ö×ӵ͝Á¦Ñ§Ä£Ä⣬¹Û²ìXÔ­×ÓÔÚÓлú·Ö×ÓÖÜΧµÄÇ¨ÒÆÇé¿ö£¬ÏëµÃµ½XÔ­×ÓÇ¨ÒÆÎ»µãͼ£¨´ó¸Åÿ¸ô10¸öµãȡһ¸ö×ø±ê£©£¬ÇëÎÊÄãÓÐûÓÐСµÄ½Å±¾³ÌÐò
8Â¥2016-05-26 17:02:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

S201405010

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by ·îÌì´óԪ˧ at 2016-05-24 18:31:25
# Al dunhua 20nm chiyu

echo                screen
units                metal
atom_style        charge
dimension        3
boundary        f f f

neighbor        2.0 bin
neigh_modify        every 10 delay 0 check yes

# create geometry
# create Feball ...

ÄãºÃ£¬Çë½Ìһϣ¬ÎÒ×öÓлú·Ö×ӵ͝Á¦Ñ§Ä£Ä⣬¹Û²ìXÔ­×ÓÔÚÓлú·Ö×ÓÖÜΧµÄÇ¨ÒÆÇé¿ö£¬ÏëµÃµ½XÔ­×ÓÇ¨ÒÆÎ»µãͼ£¨´ó¸Åÿ¸ô10¸öµãȡһ¸ö×ø±ê£©£¬ÀàËÆÏÂÃæµÄͼ£¬ÇëÎÊÄãÓÐûÓÐСµÄ½Å±¾³ÌÐò
×ö½ðÊôÔÚÑõÔ­×Ó»·¾³Ï¶ۻ¯Ä£Ä⣬NVTϵ×ÛϼÓÈÈ£¬ÎªÊ²Ã´ÑõÔ­×ÓÒ»µã¶¼²»¶¯°¡£¡£¡
ͼƬ2.png

9Â¥2016-05-26 17:03:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ·îÌì´óԪ˧ µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 266·Ö£¬Çó²ÄÁÏÏà¹Ø×¨Òµµ÷¼Á +6 ÍÛºôºßºôºß 2026-03-30 7/350 2026-03-30 21:08 by dophin1985
[¿¼ÑÐ] 346Çóµ÷¼Á Ò»Ö¾Ô¸070303Óлú»¯Ñ§ +7 Âܲ·ìÀÇà²Ë 2026-03-28 8/400 2026-03-30 19:59 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 289Çóµ÷¼Á +16 ÐÂʱ´ú²ÄÁÏ 2026-03-27 16/800 2026-03-30 19:04 by Wang200018
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +6 µ¤ÇàÄÌ¸Ç 2026-03-26 8/400 2026-03-30 18:33 by ̽123
[¿¼ÑÐ] 310Çóµ÷¼Á +10 ÕùÈ¡¾Åµã˯ 2026-03-30 10/500 2026-03-30 16:45 by ztnimte
[¿¼ÑÐ] 300Çóµ÷¼Á£¬²ÄÁÏ¿ÆÑ§Ó¢Ò»Êý¶þ +18 leaflight 2026-03-24 18/900 2026-03-30 15:59 by wangjy2002
[¿¼ÑÐ] 0856²ÄÁÏ»¯¹¤µ÷¼Á ×Ü·Ö330 +14 zhubinhao 2026-03-27 14/700 2026-03-29 10:01 by Sjndkwm
[¿¼ÑÐ] 298Çóµ÷¼Á +4 ÖÖÊ¥´Í 2026-03-28 4/200 2026-03-29 08:42 by q1092522407
[¿¼ÑÐ] µ÷¼ÁÇóԺУÕÐÊÕ +6 º×¾¨¸ë 2026-03-28 6/300 2026-03-29 08:15 by fmesaito
[¿¼ÑÐ] ѹ¹ú¼ÒÒ»ÇøÏߣ¬Çóµ¼Ê¦ÊÕÁô£¬Óж÷±ØÐ»£¡ +7 ÃÔÈ˵Ĺþ¹þ 2026-03-28 7/350 2026-03-28 16:47 by ´ß»¯´ó°×
[¿¼ÑÐ] ²ÄÁÏ277Çóµ÷¼Á +7 min3 2026-03-24 7/350 2026-03-28 11:39 by xuxiang
[¿¼ÑÐ] 0856£¬²ÄÁÏÓ뻯¹¤321·ÖÇóµ÷¼Á +12 ´ó²öС×Ó 2026-03-27 13/650 2026-03-28 10:56 by self2008
[¿¼ÑÐ] 085405 ¿¼µÄ11408Çó¸÷λÀÏʦ´ø×ß +3 Qiuѧing 2026-03-28 3/150 2026-03-28 09:19 by ÀֺǺǵÄ×·ÃÎÈË
[¿¼ÑÐ] 330Ò»Ö¾Ô¸Öйúº£Ñó´óѧ »¯Ñ§¹¤³Ì 085602 ÓжÁ²©ÒâÔ¸ Çóµ÷¼Á +3 wywy.. 2026-03-27 4/200 2026-03-28 03:32 by fmesaito
[¿¼ÑÐ] Ò»Ö¾Ô¸211ԺУ 344·Ö ¶«±±Å©Òµ´óѧÉúÎïѧѧ˶£¬Çóµ÷¼Á +5 ؼ·çѩҹ¹éÈËØ¼ 2026-03-26 8/400 2026-03-27 19:22 by ؼ·çѩҹ¹éÈËØ¼
[¿¼ÑÐ] 0856µ÷¼Á +5 ÇóÇóÈÃÎÒÓÐÊé¶Á° 2026-03-26 6/300 2026-03-27 15:12 by caszguilin
[¿¼ÑÐ] 348Çóµ÷¼Á +4 СÀÁ³æ²»ÀÁÁË 2026-03-27 5/250 2026-03-27 12:47 by ¹û¹ûÂèßä
[¿¼ÑÐ] 085601 ²ÄÁϹ¤³Ì 313·Ö Çóµ÷¼Á +5 Ong3 2026-03-27 5/250 2026-03-27 12:24 by goldfish51
[¿¼ÑÐ] ×Ü·Ö322ÇóÉúÎïѧ/Éú»¯Óë·Ö×Ó/ÉúÎïÐÅϢѧÏà¹Øµ÷¼Á +5 ÐdzÁuu 2026-03-26 6/300 2026-03-26 19:02 by macy2011
[¿¼ÑÐ] ¡¾2026¿¼Ñе÷¼Á¡¿ÖÆÒ©¹¤³Ì 284·Ö ÇóÏà¹Ø×¨Òµµ÷¼ÁÃû¶î +4 Ô¬Û¼Û¼ 2026-03-25 8/400 2026-03-25 14:32 by lbsjt
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û