Znn3bq.jpeg
²é¿´: 2745  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

xiaoqiu007

гæ (СÓÐÃûÆø)


[½»Á÷] ÀûÓÃÉù×ÓÆ×׼ȷµØ¼ÆËãÆø¹Ì·´Ó¦µÄìÊ±ä¼°ìØ±ä

Çë½Ì¸÷λ´óÏÀ£º
    ÈçºÎͨ¹ýµÚÒ»ÐÔÔ­Àí¼ÆËãÏÂÊöÆø¹Ì·´Ó¦ÔÚ298.15 KʱµÄìÊ±ä¼°ìØ±ä
         Ti (solid)+H2(gas)----TiH2(solid)

1£©¼òµ¥µÄ×ÜÄܼÆË㣬ֻÄܼÆËã0KʱµÄìʱ䡣
2£©¼ÆËãÉù×ӯ׵ϰ£¬ÔòËÆºõûÓÐÒ»ÖÖÈí¼þ¿ÉÒÔͬʱ¼ÆËã³ö¹ÌÌåºÍÆøÌåµÄËæÎ¶ȱ仯µÄìÊ±ä¡¢ìØ±ä¡£
3) Èô²ÉÓò»Í¬µÄÈí¼þ£¬ÀýÈç²ÉÓÃcastep/pwscf¼ÆËã¹ÌÌåµÄìÊ±ä¡¢ìØ±äËæÎ¶ȵı仯£¬²ÉÓÃgaussian 03¼ÆËãÆøÌå·Ö×ÓµÄÕñ¶¯¡¢×ª¶¯¡¢Æ½¶¯ìʺÍìØ£»ÔòÁ½ÖÖÈí¼þÓÉÓÚÄÜÁ¿»ù×¼²»Ò»Ñù£¬Ôò¼ÆËãµÄ½á¹ûºÜÄÑ·ÅÔÚÒ»¿éʹÓÃ/½áºÏʹÓᣠ  
      Çë½Ì¸÷λ´óÏÀ£¬ÓÐûÓкõÄÖ÷Òâͨ¹ýµÚÒ»ÐÔÔ­Àí¼ÆËã³öÉÏÊöÆø¹Ì·´Ó¦µÄìÊ±ä¡¢ìØ±äËæÎ¶ȵı仯¡¾ÊµÑéÖµºÜÈÝÒ×»ñµÃ£¬¼ÆËãµÄÄ¿µÄÊÇΪÁËÑé֤ʵÑé½á¹û¡¿¡£
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

good resources

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

xiaoqiu007

гæ (СÓÐÃûÆø)


ÒýÓûØÌû:
2Â¥: Originally posted by souledge at 2012-06-24 10:39:40
½¨ÒéLZ¿´Ò»¿´ÖîÈçHandbook of Materials ModelingµÚÒ»²¿·ÖµÚ16Õ£¬¾¿¾¹´Óͳ¼ÆÈÈÁ¦Ñ§µÄ½Ç¶È»òÕßµÚÒ»ÐÔÔ­ÀíµÄ½Ç¶ÈÊÇÈçºÎ¶¨ÒåìÊÓëìØµÄ¡£Õâ¸öÈçºÎÄܹ»²ð·ÖµÄ¸ÅÄî±ÈÈκμÆËã·½·¨¶¼ÖØÒª£¬ÊÇ×Ô¼ºÄܹ»Éè¼ÆÈçºÎ¼ÆËãµÄ¸ù±¾¡£
...

souledge´óÏÀµÄ½¨ÒéºÜºÃ¡£ ÆäʵҲÎÞÐè¿´Handbook of Materials Modeling£¬¹ØÓÚÈÈÁ¦Ñ§ìÊ±ä¡¢ìØ±ä¡¢¼ª²¼Ë¹×ÔÓÉÄÜÔÚÒ»°ãµÄÎïÀí»¯Ñ§ÊéÖж¼Óкܺõ͍Òå¡£ÈÔÒÔ·´Ó¦Ti (solid)+H2(gas)----TiH2(solid)ΪÀý£º
    delt G=delt G(0)+RT ln Qp=0 (·´Ó¦´ïƽºâʱµÄ»¯Ñ§·´Ó¦µÄµÈη½³Ì)£¬¼´
     delt G(0)=-RTln Qp=-RTln(P(0)/P(H2))=RTln(P(H2)/P(0))=delt H(0)-T deltS(0)£¬Ò༴
      delt G(0)=RTln(P(H2)/P(0))=delt H(0)-T deltS(0)
ʵÑéÖÐͨ¹ý²â¶¨²»Í¬Î¶ÈÏ·´Ó¦µÄƽºâÇâѹP(H2)£¬¼´¿ÉµÃµ½·´Ó¦µÄ±ê×¼ìʱädelt H(0)ºÍìØ±ä¡£
   Ò²Ðísouledge´óÏÀ¿ÉÒÔÇáÒ×µØÍ¨¹ýÊÖ²á¼ÆËãµÃµ½Ti-H2·´Ó¦µÄ¼ª²¼Ë¹×ÔÓÉÄÜËæÎ¶ȵı仯£¬µ«ÊÇÈç¹û»»³ÉÇâµÄÍ¬Î»ËØë®(D)»òë°(T)ÄØ£¿
   Òò´Ë£¬µÚÒ»ÐÔÔ­Àíȷʵ¿ÉÒÔÃÖ²¹ÊµÑéµÄ²»×㣬ÒòΪ¿ªÕ¹ë®»òë°µÄʵÑé´ú¼ÛÏ൱֮¸ß£¬Ïà¹ØÎÄÕ¿ɲο¼£º16        »Æ¸Õ,²ÜС»ªµÈ. îÑÎüë­¡¢ë®ºÍë°µÄÈÈÁ¦Ñ§Í¬Î»ËØÐ§Ó¦[J]. Í¬Î»ËØ, 2004; 4: 218-221.
     ÒÔÉϻظ´£¬ÊÇΪÁËÅ×שÒýÓñ£¬ÒÔ¸üºÃµÄÌÖÂÛÕâÒ»ÎÊÌâ¡£
£¬
3Â¥2012-06-24 22:31:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð
¡ï
xiaoqiu007(½ð±Ò+1): лл²ÎÓë
½¨ÒéLZ¿´Ò»¿´ÖîÈçHandbook of Materials ModelingµÚÒ»²¿·ÖµÚ16Õ£¬¾¿¾¹´Óͳ¼ÆÈÈÁ¦Ñ§µÄ½Ç¶È»òÕßµÚÒ»ÐÔÔ­ÀíµÄ½Ç¶ÈÊÇÈçºÎ¶¨ÒåìÊÓëìØµÄ¡£Õâ¸öÈçºÎÄܹ»²ð·ÖµÄ¸ÅÄî±ÈÈκμÆËã·½·¨¶¼ÖØÒª£¬ÊÇ×Ô¼ºÄܹ»Éè¼ÆÈçºÎ¼ÆËãµÄ¸ù±¾¡£
Æä´Î£¬Éù×ÓÆ×ÊǼÆËã¸ßεÄÀûÆ÷£¬µ«²¢²»±íʾ×ÜÊÇ¡£±ÈÈçLZµÄ·´Ó¦ÖÐÓÐÆøÌå£¬ÆøÌå·Ö×ÓµÄtranslationЧӦԶ´óÓÚÆäÕñ¶¯¡¢Å¤×ªµÈЧӦ£¬ËùÒÔÍêÈ«¿ÉÒÔ°ÑÆøÌå¿´×÷ÊÇÀíÏëÆøÌå½øÐмÆËãÀ´´¦ÀíζÈЧӦºÍѹǿЧӦ¡£
ÓÈÆä¶ÔÓÚìØ±ä£¬ÎÒÃÇÖªµÀ£¬ÆøÌ¬->¹ÌÌåµÄìØ±äÊǷdz£´óµÄ£¬¶øÎ¶ȱ仯¶Ô¹ÌÌå±¾ÉíµÄìØ±äÔòºÜÓÐÏÞ£¬ËùÒÔÍêÈ«¿ÉÒÔºöÂÔ¹ÌÌåµÄ¡£
P.S.£ºLZ˵µÄʵÑéÖµºÜºÃ²âÊÔ£¬ÈÃÎҺܾªÑÈ£¬Äܹ»¶ÔÈÈÁ¦Ñ§Êý¾Ý½øÐж¨Á¿²âÊÔµÄʵÑéÊÒÊǺÜÉٵ쬲»ÖªµÀLZÊÇÔÚÄÄÀµ«Êǽü¼¸ÄêÄܽøÐÐÕâ¸ö²âÊÔµÄʵÑéÊÒÓÈÆäµÄÉÙ¡£Èç¹ûLZÊDzéJANAF±í¸ñÖ®ÀàµÄ£¬ÄǾͱðÕâôÏÅÈËÁË¡£
˳±ã£¬ÊÇÒªÓÃʵÑéÊý¾Ý¶Ô±È¼ì²â×Ô¼ºµÄ¼ÆËãÄ£Ðͺͽá¹û£¬ºÜÉÙÌý˵ÓüÆËãÑé֤ʵÑé½á¹ûÊÇ·ñÕýÈ·µÄ¡­¡­
¶øÊÂʵÉÏ£¬ÔÚJANAF±í¸ñºÍÆäËûһЩÈÈÁ¦Ñ§±í¸ñÀÒѾ­Ã÷È·µÄÓÐÁËÆÕͨ´óÆøÑ¹ÏµÄÈÈÁ¦Ñ§Êý¾Ý£¬¿ÉÒԷdz£¼òµ¥µÄ½øÐмÆË㣬ÏÂͼÊÇʹÓÃJANAF±í¸ñµÃµ½µÄ·´Ó¦½á¹û¡£³ý·ÇLZ×Ô´´ÁËÒ»Ì×¼ÆËãÌåϵ»òÕßÄ£ÐÍ£¬·ñÔòµÚÒ»ÐÔÕâô¸öÊý¾Ý³öÀ´ÊµÔÚûɶÒâÒ壺
2Â¥2012-06-24 10:39:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
xiaoqiu007(½ð±Ò+1): лл²ÎÓë
ÒýÓûØÌû:
2Â¥: Originally posted by souledge at 2012-06-24 10:39:40
½¨ÒéLZ¿´Ò»¿´ÖîÈçHandbook of Materials ModelingµÚÒ»²¿·ÖµÚ16Õ£¬¾¿¾¹´Óͳ¼ÆÈÈÁ¦Ñ§µÄ½Ç¶È»òÕßµÚÒ»ÐÔÔ­ÀíµÄ½Ç¶ÈÊÇÈçºÎ¶¨ÒåìÊÓëìØµÄ¡£Õâ¸öÈçºÎÄܹ»²ð·ÖµÄ¸ÅÄî±ÈÈκμÆËã·½·¨¶¼ÖØÒª£¬ÊÇ×Ô¼ºÄܹ»Éè¼ÆÈçºÎ¼ÆËãµÄ¸ù±¾¡£
...

ÎÒÒ²ÊÇÓÃÄÇô¸öÊý¾Ý×öµÄ
4Â¥2012-06-25 15:04:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fenyaowang

гæ (СÓÐÃûÆø)


¡ï
xiaoqiu007(½ð±Ò+1): лл²ÎÓë
LZÄÜÁô¸öÁªÏµ·½Ê½Âð
5Â¥2012-07-08 22:02:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 267Çóµ÷¼Á +3 Ò»¸öÒ¶×Ózsw 2026-04-05 4/200 2026-04-11 11:23 by zhq0425
[¿¼ÑÐ] Çóµ÷¼Á +6 archer.. 2026-04-09 8/400 2026-04-11 10:55 by zhq0425
[¿¼ÑÐ] µçÆø×¨Ë¶320Çóµ÷¼Á +4 СÂé×Ó111 2026-04-10 4/200 2026-04-11 10:16 by Delta2012
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ289 085602 +31 yangæÃ 2026-04-10 32/1600 2026-04-11 10:13 by onlyÖÜ
[¿¼ÑÐ] µ÷¼Á +19 СÕÅZA 2026-04-10 20/1000 2026-04-10 22:08 by Öí»á·É
[¿¼ÑÐ] È˹¤ÖÇÄÜ320µ÷¼Á08¹¤À໹Óлú»áÂð +11 Õñ¡ªTZ 2026-04-10 11/550 2026-04-10 21:51 by blankyung
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +8 ÏàÐűػá¹ââÍòÕ 2026-04-07 9/450 2026-04-10 21:03 by zhouxiaoyu
[¿¼ÑÐ] ²ÄÁϹ¤³ÌÈÕÓÉúÇóµ÷¼Á +5 0856?µ÷¼Á 2026-04-10 5/250 2026-04-10 20:45 by yukihao
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©µ÷¼Á +5 Ê®Æßsa 2026-04-05 5/250 2026-04-10 08:14 by kangsm
[¿¼ÑÐ] ²ÄÁÏר˶(0856) 339·ÖÇóµ÷¼Á +9 ¹þ¹þ¹þ¶ì¹þ¹þ¹þ 2026-04-09 10/500 2026-04-09 20:01 by Orcid
[¿¼ÑÐ] Çóµ÷¼ÁÏ£Íû»¹ÊÇÏ£ÍûÔÚɽºÓËÄÊ¡¸½½ü +3 ¿ìÀÖµÄС°×¸ë 2026-04-05 3/150 2026-04-09 17:36 by wp06
[¿¼ÑÐ] 299Çóµ÷¼Á +6 ZVVZ13 2026-04-08 6/300 2026-04-09 15:48 by wp06
[¿¼ÑÐ] 368»¯Ñ§Çóµ÷¼Á +13 wwwwabcde 2026-04-07 14/700 2026-04-09 14:47 by heaven_jay
[¿¼ÑÐ] 311Çóµ÷¼Á +6 surte 2026-04-08 13/650 2026-04-09 14:00 by surte
[¿¼ÑÐ] Çóµ÷¼Á£¬262»úеר˶ +6 àÅyyl 2026-04-08 6/300 2026-04-09 12:01 by zhouyuwinner
[¿¼ÑÐ] 334Çóµ÷¼Á +16 Riot2025 2026-04-08 17/850 2026-04-09 09:28 by wdyheheeh
[¿¼ÑÐ] 312Çóµ÷¼Á +18 gtw1 2026-04-06 20/1000 2026-04-07 18:16 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0817»¯Ñ§¹¤³ÌÓë¼¼ÊõÇóµ÷¼Á£¬Ò»Ö¾Ô¸Öк£Ñó319 +14 lv945 2026-04-04 14/700 2026-04-06 10:20 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÖÕ²»ËÆ´Óǰ 2026-04-05 3/150 2026-04-05 20:07 by à£à£à£0119
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 5/250 2026-04-05 15:52 by jndximd
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û