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[求助]
表面能的计算
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LZ刚学MS，计算Al（111）面表面能时出现了以下几个问题，求高人解答： 1.surface thickness，我看文献中取的都是3,5,7,9。想问一下为什么不取偶数呢？ 2.采用LDA的算法，也优化了晶体结构，根据公式: 表面能=（Eslab- n x Ebulk）/2A算的，Ebulk取的是0.5*（Eslab(n+2)-Eslab（n))的平均值。没constraint atom，感觉应该没什么问题，得出的结果大概都在0.82J/m2，而实验值和文献中的值都在1J/m2左右。所以不太清楚是哪里出了问题，求高手提供点思路 |
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fzx2008: 金币+5, 谢谢指导，辛苦 2013-12-13 20:25:32
fzx2008: 金币+5, 谢谢指导，辛苦 2013-12-13 20:25:32
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1.?漰??????Al(111)??????????adhesion or adhesive transfer????Al??111????????????????????м?????????1J/m2???????????????????????????????????????????0.2J/M2??????20???????????????????????????????????????????????????????????????????п???????reproducible??,????????????????????????????????????e-cutoff??K-Points?????????ó??????????0.82J/m2??????????LDA??Al??????????????????????? ????N???????? ??????? DFT ??????S?????? ??????? LDA ??????? Al ??????????????????? ?@?????????????????y???????Q?? ???????? ENCUT=3000 , kpoint=100x100x1 ???}???h????~ ????@????????浽 LDA ?@?? approximation ?????? ????????@ 20% ???`?? ??o????PAPER?? 1993 ??????~??S???c???? ?????? http://www.jmst.org/fileup/PDF/pass839.pdf ????PAPER??????????? 20% ?`?? ?@?f??????N ?f??????????e????? ?????h??????@ 0.2 J/M2 ?????D ??????? GGA, PBE, PBE0, Hartree-Fock, HSE, B3LYP, RPBE ??????? vdW-D2, vdW-DF, vdW-DF2, SOC ?к???????????????????@ 20% ???? 2.????????????????????????????????????Щ?????????????????????????????????? ??????Щ????????@????M????c?????????? ???īI??? ?????ó????c??????????? ??????c?????????????????^??????????????N ????? lattice constant ??????? 1% ???????????? ??????????????????`?? ????~??????????????? ??????X????????????Y??????????_???? 3.????????3.5.7.9????????????????????Щ???档?????????????????????Щ?????? ?@..................... ??ь?????? "??????? 3??5??7??9 ?????????? 3??5??7??9 nm ?? Al(111) ???y?Y???????@????????Щ??~~~~~" ?@?????????? 9 layer Al(111) ??s 2 nm ?? ??????~??????????????????? 2nm Al ??????y surface energy ????]?????????? 2nm Al ?????????f????"???" ???б??? ????????????"????"????? ????? 20?????????? ?????????????^??? ????????????? 100 ?? Al ???}??S????Q????~??????????? LDA ????~?@??īI?????]?????~??????????????~?????????]???? ??????_?^ ~ ????? III. Results and discussion A. Surface properties ?????????~ ??????? (?????g?????) It is to be noted that the experimental data for the (111) surface energy are not known, ????~ 111 ???????????????]?????????????N??~??????????? and that these data in Table I refer to some (unclear?? average of several low index planes of the crystal surfaces or to liquid metals. ????????????????????????^???~?????????S????? low index surface ??Y???S????????????? Table I ?o?ゃ???? Therefore the experimental data for the surface energy should have, in general, higher values than the calculated ones. ???????? Table I ????????????????????~??????? The comparison shows that the agreement between the different theoretical results and the experimental data is good. ?????????????????????????~~~ Summary ??????????????????????īI ??S???????????@?????? ?????????????????????? ??????????J???@ 20% ???`?? ?????B????????o??(???????????]??)??????? Al(111) surface energy ????? |
10楼2013-12-13 17:46:23
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
fzx2008: 金币+5, 谢谢指导 2013-12-09 19:05:46
otuvlh: 金币+20, ★★★很有帮助 2013-12-11 08:53:53
感谢参与，应助指数 +1
fzx2008: 金币+5, 谢谢指导 2013-12-09 19:05:46
otuvlh: 金币+20, ★★★很有帮助 2013-12-11 08:53:53
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LZ???MS??????Al??111?????????????????????????????????? 1.surface thickness?????????????????3,5,7,9????????????????????? > Al = face-centered cubic (111) surface = ABC stacking ?????С??С????????? ABC ?Y??(????) ?????????~????????±??汣????? ??????ζ?????????? 1 ???????????? 3,5,7,9 ?? 2.????LDA????????????????????????: ??????=??Eslab- n x Ebulk??/2A????Ebulk?????0.5*??Eslab(n+2)-Eslab??n))?????????constraint atom???о????????????ó???????????0.82J/m2???????????????е??????1J/m2???????????????????? > ?????~ ??????????? 1) LDA exchange-correlation functional ?? Al ??y??????????? 2) ????????x?????y??h 3) too good to believe ~ ?????M(DFT level)??????o?????????c????? ???????`??~ ??????"???"????????"?^??????(???W)??" ???????????c???Y???????????~??????С??~"????"???????? >_< |
2楼2013-12-09 17:48:57
★ ★ ★
fzx2008: 金币+3, 谢谢指导 2013-12-13 20:21:41
fzx2008: 金币+3, 谢谢指导 2013-12-13 20:21:41
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"?????????????????????е?????????" > ?e?????????? ?? ????????? ??o???? 1993 ?? M. Sheffler ???????īI ???_???????Y?????~ ????????????~????N??????????????~?????? ???????_?^?f??"?ó???????????0.82J/m2???????????????е??????1J/m2????" ???????????????? 0.82 ?????????y?? 1 ???? ?????????V?????N?~~~~ ?????~ ??????????? 1) LDA exchange-correlation functional ?? Al ??y??????????? DFT ????e?汾?????????S?????? (approximation) ???????????Y????????????????????y??????~~ ?@?????????y??? 2) ????????x?????y??h ??????? 3??5??7??9 ?????????? 3??5??7??9 nm ?? Al(111) ???y?Y????? ?@????????Щ??~~~~~ 3) too good to believe ~ ?????M(DFT level)??????o?????????c?????? ???????`??~ ??????"???"????????"?^??????(???W)??" ?v???@? ?????????? "???????????????о????????е?????????????????????????????" ??rz ............ ???????????īI?????e???^??? ??? ???????"???^??"? ???????]?l?F???}? ??????Мy?^ encut, kpoint, layer thickness, ??? ????????]???}~???}??????????ИO????................. |
8楼2013-12-12 16:54:45
3楼2013-12-10 12:41:57
★ ★ ★
fzx2008: 金币+3, 谢谢指导 2013-12-11 18:12:27
fzx2008: 金币+3, 谢谢指导 2013-12-11 18:12:27
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????????????м??? ??????????????????????????????????????????????????????????????????? > ???????????????w?????????????C?? ?Y?????????? ?@??????????~?????????}?? (reproducible) ????????????????????о????????е????????????????????????????????????????????????????????п??????????????б????????????????Ebulk????????????????? > http://th.fhi-berlin.mpg.de/site ... RB-48-1877-1993.pdf ???Y????????? ???????Л]??e???f???? "??????????????????????" ????????"?????"?????????? ? ??N??"?]?l?F??N???}"? ??z???^????憖?}?????????Y??f "?]?l?F??N???}"?? |
4楼2013-12-10 15:13:11
5楼2013-12-11 08:53:34
6楼2013-12-11 16:49:21
7楼2013-12-12 11:43:33
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??л????????????????????????? 1.?漰??????Al(111)??????????adhesion or adhesive transfer????Al??111????????????????????м?????????1J/m2???????????????????????????????????????????0.2J/M2??????20???????????????????????????????????????????????????????????????????п???????reproducible??,????????????????????????????????????e-cutoff??K-Points?????????ó??????????0.82J/m2??????????LDA??Al??????????????????????? 2.????????????????????????????????????Щ?????????????????????????????????? 3.????????3.5.7.9????????????????????Щ???档?????????????????????Щ?????? |
9楼2013-12-13 08:57:05
