| 查看: 3079 | 回复: 21 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[求助]
表面能的计算
|
|||
|
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 |
回复此楼» 收录本帖的淘帖专辑推荐
 第一性 |
» 猜你喜欢
应该是93bebmhtak前后十一个字符比较关键
已经有36人回复
-
关于Filecode分析方法
已经有9人回复
-
2019年青年基金涵评意见，大家看看几个A，几个B?
已经有10人回复
-
不应该看fileCode
已经有6人回复
-
好奇怪的filecode
已经有6人回复
-
FileCode能看出啥？
已经有21人回复
-
长年满屏的广告，版主太不责任了。基金也等的急
已经有4人回复
-
filecode
已经有15人回复
-
职称评审，求友友推荐见刊最快的期刊
已经有4人回复
-
奇怪，两个人的filecode固定段从头到尾一模一样
已经有10人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 检测砂子颗粒的接触角，计算其表面能，求助
已经有9人回复
- VASP计算TiO2表面能问题 求助
已经有8人回复
- 通过水和二碘甲烷计算固体表面能遇到的问题
已经有8人回复
- 关于MS切面，计算表面能的问题
已经有19人回复
- 关于vasp计算表面能中的Ebulk
已经有7人回复
- 用LAMMPS计算Cu的表面能的问题求助
已经有3人回复
- 我用Dmol3算能量，根据公式计算出的表面能，有正有负，负值是不稳定面么？
已经有6人回复
- 用castep计算TiO2表面能和吸附能
已经有4人回复
- 极性表面的表面能怎么计算呢
已经有9人回复
- 请教大侠 slab模型中关于表面能计算的问题
已经有14人回复
- 计算Cu表面能,为什么不随层数增加而减少?反而逐渐增加?
已经有15人回复
- 【求助】表面能的计算：几层薄膜最稳定？
已经有7人回复
- 【求助】硅，二氧化硅的表面能数值；金的表面能数值
已经有5人回复
- 【求助】如何从接触角计算出表面能？
已经有11人回复
- 【求助】表面能多大才合理
已经有9人回复
- 【求助】如何用VASP 计算体系的表面能
已经有11人回复
- 【求助】Castep 表面能的计算
已经有13人回复
- 【求助】表面能和比表面能
已经有6人回复
★ ★ ★ ★ ★
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
|
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
|
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
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
|
????????????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
