±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3224  |  »Ø¸´: 32
¡¾½±Àø¡¿ ±¾Ìû±»ÆÀ¼Û30´Î£¬×÷ÕßpigrassÔö¼Ó½ð±Ò 23 ¸ö

pigrass

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)


[×ÊÔ´] ÖЇø¿ÆŒW¼¼Ðg´óŒW CASTEP Materials Studio ²ÄÁÏÎïÐÔÓ‹Ëã 2013 ÆÚÄ©¿¼ Ô‡î}

½ñÌì¹äÍøÕ¾·¢ÏÖÒ»¸öÉñÆæµÄIPµØÖ·
http://163.13.111.54/
Ã²ËÆÊǸúÀîÃ÷ÏÜÀÏʦÓйصÄ
È»ºóÔÚÀïÃæÕÒµ½ÁËÒ»·Ýcastep¿Î³Ì2013ÄêÆÚÄ©¿¼ÊÔµÄÊÔÌâ
ÓÐÐËȤµÄ¿ÉÒÔ¿´¿´

µ±È» Õâ¸öIPµØÖ·ÀïÃæ»¹ÓкܶàºÃ¶«¶« ¿ÉÒÔµ±Ñ°±¦Ò»Ñù̽Ë÷ÏÂ
»Ø¸´´ËÂ¥

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

  • »¶Ó­¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
    ±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com
  • ¸½¼þ 1 : ÊÔÌâ.pdf
  • 2013-12-09 19:58:08, 70.73 K

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

¶à¿×²ÄÁÏ µÚÒ»Ô­Àí×ÊÁÏÌù ¿ÆÑÐÈí¼þСÉñÆ÷ castep
MSµÚÒ»ÐÔÔ­Àí ¼¤¹âÆ÷Èí¼þÄ£Äâ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

hakuna

ľ³æ (ÖªÃû×÷¼Ò)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

????????????????????????????w?????K??????????m????????§³?

???????^ Si ? GGA-PBE ?c sX-LDA ???A?y???????????

???????^ Ni3Cu ?c NiCu3 ??N???????§³??????

?????????????????????????????????????Y??????¨©?Y????????????????p??V?? X ????????V?a???????? CASTEP ????f?????¨À?

?‰]??????????t?????V?? bending mode ???????w?????l???

???????^????????c????????????S???????c?K?w???????????????? ICSD ???????

??????? ?X(111) ?????B??

???????????K(111) ????U??^??????????O O ?????? hollow site????

?????? C2H6 ?? C2H4 ? C-C ?I??e????I?c?p?I?? ?u?? C2 ? C-C ?I????N?I??

????A?y ????????B (spin = 2) ? ????????I???

????????¨©???????V??
7Â¥2013-12-10 12:02:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

¼ÓÓͱ¿µ°

ľ³æ (СÓÐÃûÆø)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

ѧϰһÏ£¬Ð»Ð»£¡
2Â¥2013-12-09 20:53:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

  ÓеãÒâ˼¡£¡£
3Â¥2013-12-09 21:34:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ultra1989

½ð³æ (СÓÐÃûÆø)


¡ï¡ï¡ï ÈýÐǼ¶,Ö§³Ö¹ÄÀø

²»´í£¬ÔÞÒ»¸ö¡«¡«
10Â¥2013-12-10 18:46:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÌìÌ컶ϲ

гæ (³õÈëÎÄ̳)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

henaho xiexie
11Â¥2013-12-10 19:24:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Óû§Ãûzxj

Í­³æ (СÓÐÃûÆø)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

¶¥Æð¡£¡£¡£¡£
13Â¥2013-12-11 17:09:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ä±¾£

ľ³æ (ÕýʽдÊÖ)


¡ï¡ï¡ï ÈýÐǼ¶,Ö§³Ö¹ÄÀø

ÕâÔÚÁ½¸öСʱÄÚÄÜ×öÍꣿ¡£¡£¡£¡£
17Â¥2013-12-23 22:46:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Í·ÀÇ2013

½ð³æ (ÕýʽдÊÖ)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

ÏëÎÊһϣ¬Ì¼ÔªËع¹³ÉÖ®ÕýÊ®¶þÃæÌåÄ£ÐÍզ۵ģ¿
18Â¥2014-01-15 11:38:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
Quan.4Â¥
2013-12-10 04:27   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
2013-12-10 07:56   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí [ ·¢×ÔСľ³æ¿Í»§¶Ë ]
awmc20086Â¥
2013-12-10 09:10   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
jzws2028Â¥
2013-12-10 14:27   »Ø¸´  
Ò»°ã  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
tswangan9Â¥
2013-12-10 16:53   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
maoshanjun12Â¥
2013-12-11 11:00   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
2013-12-12 10:32   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
·ÉÐÇ615Â¥
2013-12-12 15:31   »Ø¸´  
ÎåÐÇºÃÆÀ  
2013-12-20 09:03   »Ø¸´  
ÎåÐÇºÃÆÀ  
dingding963119Â¥
2014-01-17 11:03   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
lq686538720Â¥
2014-01-26 20:20   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
limaojlu21Â¥
2014-01-27 08:15   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
0411caibo22Â¥
2014-02-20 16:53   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
gong_10723Â¥
2014-02-20 17:16   »Ø¸´  
ÈýÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
kern2524Â¥
2014-03-09 11:02   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
201120007325Â¥
2014-03-12 11:32   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
À¶¶¹26Â¥
2014-07-20 16:21   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
À¶¶¹27Â¥
2014-07-20 16:21   »Ø¸´  
ÔÞ
2014-07-22 09:40   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
ÀîÍû677229Â¥
2015-05-30 16:07   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
ji46060098530Â¥
2015-05-31 09:23   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
greatqi31Â¥
2015-06-03 16:17   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
fly199232Â¥
2016-12-20 23:06   »Ø¸´  
ÎåÐÇºÃÆÀ  ¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
awmc200833Â¥
2016-12-21 22:50   »Ø¸´  
¶¥Ò»Ï£¬¸Ðл·ÖÏí£¡
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ pigrass µÄÖ÷Ìâ¸üÐÂ
¡î ÎÞÐǼ¶ ¡ï Ò»ÐǼ¶ ¡ï¡ï¡ï ÈýÐǼ¶ ¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +7 ÕùÈ¡¾Åµã˯ 2026-03-28 8/400 2026-03-28 21:07 by ÕùÈ¡¾Åµã˯
[¿¼ÑÐ] 283Çóµ÷¼Á +3 A child 2026-03-28 3/150 2026-03-28 15:41 by ms629
[¿¼ÑÐ] 394Çóµ÷¼Á +3 ºÃʶàÄ¥¾²ºò¼ÑÒ 2026-03-26 5/250 2026-03-28 14:24 by ÌÆãå¶ù
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ²ÄÁÏѧ˶Çóµ÷¼Á +3 @taotao 2026-03-28 3/150 2026-03-28 10:26 by JourneyLucky
[¿¼ÑÐ] 277¹òÇóµ÷¼Á +5 1915668 2026-03-27 9/450 2026-03-28 09:58 by zhshch
[¿¼ÑÐ] 085600£¬²ÄÁÏÓ뻯¹¤321·Ö£¬Çóµ÷¼Á +9 ´ó²öС×Ó 2026-03-27 9/450 2026-03-27 14:30 by mmm just
[¿¼ÑÐ] ¿¼Ñе÷¼Á +10 ºôºô£¿~+123456 2026-03-24 10/500 2026-03-27 11:46 by wangjy2002
[¿¼ÑÐ] 315µ÷¼Á +4 0860Çóµ÷¼Á 2026-03-26 5/250 2026-03-27 11:23 by wangjy2002
[¿¼ÑÐ] 314Çóµ÷¼Á +3 ÏªÔÆçæ 2026-03-26 3/150 2026-03-27 11:20 by sanrepian
[¿¼ÑÐ] 276Çóµ÷¼Á¡£ÓаëÄêµç³ØºÍ°ëÄê¸ß·Ö×Óʵϰ¾­Àú +10 ²ÄÁÏѧ257Çóµ÷¼Á 2026-03-23 11/550 2026-03-27 10:13 by YCIT- LHL
[¿¼ÑÐ] 351Çóµ÷¼Á +4 Âó¿Ë°¢ÀÚ 2026-03-24 4/200 2026-03-27 00:32 by wxiongid
[¿¼ÑÐ] 340Çóµ÷¼Á +3 Amber00 2026-03-26 3/150 2026-03-26 18:57 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤304ÇóBÇøµ÷¼Á +3 Çñgl 2026-03-26 6/300 2026-03-26 18:03 by Çñgl
[¿¼ÑÐ] ²ÄÁÏ¿¼ÑÐÇóµ÷¼Á +3 Dendel 2026-03-23 6/300 2026-03-26 17:51 by fmesaito
[¿¼ÑÐ] 085602 289·ÖÇóµ÷¼Á +8 WWWÎ÷Î÷¸¥Ë¹ 2026-03-24 8/400 2026-03-26 16:33 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ´óѧ»¯Ñ§Ñ§Ë¶0703×Ü·Ö337Çóµ÷¼Á +7 niko- 2026-03-22 7/350 2026-03-25 20:14 by qingfeng258
[¿¼ÑÐ] »úеѧ˶×Ü·Ö317Çóµ÷¼Á£¡£¡£¡£¡ +4 Acaciad 2026-03-25 4/200 2026-03-25 19:59 by hanserlol
[¿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
[¿¼ÑÐ] ²ÄÁÏ/ũҵרҵ£¬07/08¿ªÍ·¾ù¿É£¬¹ýÏß¾ÍÐÐ +3 ºÇßíŶ»í 2026-03-23 4/200 2026-03-23 22:30 by Íô£¡£¿£¡
[¿¼ÑÐ] 269Çóµ÷¼Á +4 ÎÒÏë¶ÁÑÐ11 2026-03-23 4/200 2026-03-23 21:25 by pswait
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û