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[求助]
如何計(jì)算形成熱和結(jié)合能？
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靜態(tài)計(jì)算后得到三個(gè)能量 free energy TOTEN = -80.847236 eV energy without entropy= -80.849144 energy(sigma->0) = -80.847872 在計(jì)算形成熱和結(jié)合能時(shí)，分別用哪個(gè)能量值？ 謝謝各位啦 |
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2樓2013-04-25 09:35:10
感謝參與，應(yīng)助指數(shù) +1
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3樓2013-04-25 09:57:26
★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
墨明棋妙陳: 金幣+5 2013-04-26 08:30:08
感謝參與，應(yīng)助指數(shù) +1
墨明棋妙陳: 金幣+5 2013-04-26 08:30:08
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4樓2013-04-25 13:35:36
5樓2013-04-25 13:51:26
6樓2013-11-22 15:07:19
7樓2013-11-23 16:51:05
jpchou
專家顧問 (著名寫手)
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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樓2013-11-24 02:53:18
9樓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樓2013-11-26 08:15:32
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