| 查看: 3613 | 回复: 9 | ||
[求助]
如何计算形成热和结合能？
|
|
静态计算后得到三个能量 free energy TOTEN = -80.847236 eV energy without entropy= -80.849144 energy(sigma->0) = -80.847872 在计算形成热和结合能时，分别用哪个能量值？ 谢谢各位啦  |
回复此楼» 猜你喜欢
青B发送上会通知了吗
已经有13人回复
-
4,4二甲基联苯干啥用，有懂得吗
已经有4人回复
-
某211大学教师把个人教师官方主页改成:我跑了我跑了我跑了!官宣跑路！
已经有6人回复
-
博士申请
已经有4人回复
-
西安交大新媒学院副院长用撤稿论文结题
已经有7人回复
-
论文撤稿了
已经有9人回复
-
化学专业申博
已经有5人回复
-
招收2026级博士生
已经有5人回复
-
宿州学院学报
已经有3人回复
-
医学类期刊求推荐
已经有6人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 请教大家一个关于压力、温度模拟的问题
已经有4人回复
- 结合能 与形成能的计算所需的数据选择
已经有5人回复
- 缺陷结合能和形成能
已经有30人回复
- 结合能和形成能
已经有8人回复
- 【求助】重金求计算ZnO或GaN等材料方面形成能，结合能，激活能的计算过程
已经有29人回复
- 【求助】形成能和结合能
已经有15人回复
- 【求助】形成能和结合能的物理意义
已经有6人回复
| ？ |
2楼2013-04-25 09:35:10
感谢参与，应助指数 +1
|
本帖内容被屏蔽 |
3楼2013-04-25 09:57:26
★ ★ ★ ★ ★
感谢参与，应助指数 +1
墨明棋妙陈: 金币+5 2013-04-26 08:30:08
感谢参与，应助指数 +1
墨明棋妙陈: 金币+5 2013-04-26 08:30:08
|
本帖内容被屏蔽 |
4楼2013-04-25 13:35:36
5楼2013-04-25 13:51:26
6楼2013-11-22 15:07:19
7楼2013-11-23 16:51:05
|
???~?@??????????????? ?????м????^??? ?@????????@?????f ?????? A B ??Y???? Ef -> formation energy A ?c B ??????????? m:n ?? m ????? A ?c n ????? B ?Y??r????????? ????? Ef(AB) = ( EAB - m*EA - n*EB )/ (m+n) EAB ????????????M??? bulk energy EA ?? A ???? bulk energy EB ?? B ???? bulk energy ???????????} ???????????????(????????) ????~??t???????????????????? ???@???????? EAB or EA or EB ????????? ???c?????@????????????????? ??????F???v???? EAB ??????????????? free energy ???? EA and EB ????? free energy ?????? differe ???v?? ?@????????~????^??? ???????? |
8楼2013-11-24 02:53:18
9楼2013-11-25 20:13:39
|
Formation heat is the energy absorbed or released by the substances after the reaction: the formation heat of an exothermic reaction is negative, i.e. the total energy of the resultants is lower than that of the reactants; on the contrary, the formation heat of an endothermic reaction is positive, i.e. the total energy of the resultants is greater than that of the reactants. The difficulty level of the formation of intermetallic compounds could be determined by the absolute value of formation heat: when the formation heat is negative, the absolute value would be greater, which indicates that it would be easier to form the intermetallic compound |
10楼2013-11-26 08:15:32