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[求助]
如何计算形成热和结合能？
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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  |
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2楼2013-04-25 09:35:10
感谢参与，应助指数 +1
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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
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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
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???~?@??????????????? ?????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
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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