 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 查看: 2764 | 回復(fù): 21 | ||||
otuvlh金蟲 (小有名氣)
|
[求助]
表面能的計(jì)算
|
|||
|
LZ剛學(xué)MS，計(jì)算Al（111）面表面能時(shí)出現(xiàn)了以下幾個(gè)問題，求高人解答： 1.surface thickness，我看文獻(xiàn)中取的都是3,5,7,9。想問一下為什么不取偶數(shù)呢？ 2.采用LDA的算法，也優(yōu)化了晶體結(jié)構(gòu)，根據(jù)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。沒constraint atom，感覺應(yīng)該沒什么問題，得出的結(jié)果大概都在0.82J/m2，而實(shí)驗(yàn)值和文獻(xiàn)中的值都在1J/m2左右。所以不太清楚是哪里出了問題，求高手提供點(diǎn)思路 |
回復(fù)此樓» 收錄本帖的淘帖專輯推薦
 第一性 |
» 猜你喜歡
271材料工程求調(diào)劑
已經(jīng)有6人回復(fù)
-
材料專碩274一志愿陜西師范大學(xué)求調(diào)劑
已經(jīng)有8人回復(fù)
-
288求調(diào)劑
已經(jīng)有9人回復(fù)
-
一志愿武漢理工材料工程專碩調(diào)劑
已經(jīng)有4人回復(fù)
-
085601材料工程專碩求調(diào)劑
已經(jīng)有10人回復(fù)
-
321求調(diào)劑
已經(jīng)有8人回復(fù)
-
一志愿北京化工大學(xué)0703化學(xué)318分，有科研經(jīng)歷，求調(diào)劑
已經(jīng)有3人回復(fù)
-
307求調(diào)劑
已經(jīng)有6人回復(fù)
-
266求調(diào)劑
已經(jīng)有10人回復(fù)
-
本人考085602 化學(xué)工程 專碩
已經(jīng)有19人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對您同樣有幫助:
- 檢測砂子顆粒的接觸角，計(jì)算其表面能，求助
已經(jīng)有9人回復(fù)
- VASP計(jì)算TiO2表面能問題 求助
已經(jīng)有8人回復(fù)
- 通過水和二碘甲烷計(jì)算固體表面能遇到的問題
已經(jīng)有8人回復(fù)
- 關(guān)于MS切面，計(jì)算表面能的問題
已經(jīng)有19人回復(fù)
- 關(guān)于vasp計(jì)算表面能中的Ebulk
已經(jīng)有7人回復(fù)
- 用LAMMPS計(jì)算Cu的表面能的問題求助
已經(jīng)有3人回復(fù)
- 我用Dmol3算能量，根據(jù)公式計(jì)算出的表面能，有正有負(fù)，負(fù)值是不穩(wěn)定面么？
已經(jīng)有6人回復(fù)
- 用castep計(jì)算TiO2表面能和吸附能
已經(jīng)有4人回復(fù)
- 極性表面的表面能怎么計(jì)算呢
已經(jīng)有9人回復(fù)
- 請教大俠 slab模型中關(guān)于表面能計(jì)算的問題
已經(jīng)有14人回復(fù)
- 計(jì)算Cu表面能,為什么不隨層數(shù)增加而減少?反而逐漸增加?
已經(jīng)有15人回復(fù)
- 【求助】表面能的計(jì)算：幾層薄膜最穩(wěn)定？
已經(jīng)有7人回復(fù)
- 【求助】硅，二氧化硅的表面能數(shù)值；金的表面能數(shù)值
已經(jīng)有5人回復(fù)
- 【求助】如何從接觸角計(jì)算出表面能？
已經(jīng)有11人回復(fù)
- 【求助】表面能多大才合理
已經(jīng)有9人回復(fù)
- 【求助】如何用VASP 計(jì)算體系的表面能
已經(jīng)有11人回復(fù)
- 【求助】Castep 表面能的計(jì)算
已經(jīng)有13人回復(fù)
- 【求助】表面能和比表面能
已經(jīng)有6人回復(fù)
jpchou
專家顧問 (著名寫手)
-
專家經(jīng)驗(yàn): +20 - 1ST強(qiáng)帖: 5
- 應(yīng)助: 231 (大學(xué)生)
- 金幣: 2342
- 散金: 4367
- 紅花: 103
- 帖子: 1061
- 在線: 757.3小時(shí)
- 蟲號: 585915
- 注冊: 2008-08-08
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
- 管轄: 第一性原理
★ ★ ★ ★ ★
fzx2008: 金幣+5, 謝謝指導(dǎo)，辛苦 2013-12-13 20:25:32
fzx2008: 金幣+5, 謝謝指導(dǎo)，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???檔?????????????????????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樓2013-12-13 17:46:23
jpchou
專家顧問 (著名寫手)
-
專家經(jīng)驗(yàn): +20 - 1ST強(qiáng)帖: 5
- 應(yīng)助: 231 (大學(xué)生)
- 金幣: 2342
- 散金: 4367
- 紅花: 103
- 帖子: 1061
- 在線: 757.3小時(shí)
- 蟲號: 585915
- 注冊: 2008-08-08
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
- 管轄: 第一性原理
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
fzx2008: 金幣+5, 謝謝指導(dǎo) 2013-12-09 19:05:46
otuvlh: 金幣+20, ★★★很有幫助 2013-12-11 08:53:53
感謝參與，應(yīng)助指數(shù) +1
fzx2008: 金幣+5, 謝謝指導(dǎo) 2013-12-09 19:05:46
otuvlh: 金幣+20, ★★★很有幫助 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樓2013-12-09 17:48:57
jpchou
專家顧問 (著名寫手)
-
專家經(jīng)驗(yàn): +20 - 1ST強(qiáng)帖: 5
- 應(yīng)助: 231 (大學(xué)生)
- 金幣: 2342
- 散金: 4367
- 紅花: 103
- 帖子: 1061
- 在線: 757.3小時(shí)
- 蟲號: 585915
- 注冊: 2008-08-08
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
- 管轄: 第一性原理
★ ★ ★
fzx2008: 金幣+3, 謝謝指導(dǎo) 2013-12-13 20:21:41
fzx2008: 金幣+3, 謝謝指導(dǎo) 2013-12-13 20:21:41
|
"?????????????????????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樓2013-12-12 16:54:45
otuvlh
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 537
- 帖子: 52
- 在線: 84.2小時(shí)
- 蟲號: 2418227
- 注冊: 2013-04-15
- 專業(yè): 金屬非晶態(tài)、準(zhǔn)晶和納米晶
3樓2013-12-10 12:41:57
jpchou
專家顧問 (著名寫手)
-
專家經(jīng)驗(yàn): +20 - 1ST強(qiáng)帖: 5
- 應(yīng)助: 231 (大學(xué)生)
- 金幣: 2342
- 散金: 4367
- 紅花: 103
- 帖子: 1061
- 在線: 757.3小時(shí)
- 蟲號: 585915
- 注冊: 2008-08-08
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
- 管轄: 第一性原理
★ ★ ★
fzx2008: 金幣+3, 謝謝指導(dǎo) 2013-12-11 18:12:27
fzx2008: 金幣+3, 謝謝指導(dǎo) 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樓2013-12-10 15:13:11
otuvlh
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 537
- 帖子: 52
- 在線: 84.2小時(shí)
- 蟲號: 2418227
- 注冊: 2013-04-15
- 專業(yè): 金屬非晶態(tài)、準(zhǔn)晶和納米晶
5樓2013-12-11 08:53:34
jpchou
專家顧問 (著名寫手)
-
專家經(jīng)驗(yàn): +20 - 1ST強(qiáng)帖: 5
- 應(yīng)助: 231 (大學(xué)生)
- 金幣: 2342
- 散金: 4367
- 紅花: 103
- 帖子: 1061
- 在線: 757.3小時(shí)
- 蟲號: 585915
- 注冊: 2008-08-08
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
- 管轄: 第一性原理
6樓2013-12-11 16:49:21
otuvlh
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 537
- 帖子: 52
- 在線: 84.2小時(shí)
- 蟲號: 2418227
- 注冊: 2013-04-15
- 專業(yè): 金屬非晶態(tài)、準(zhǔn)晶和納米晶
7樓2013-12-12 11:43:33
otuvlh
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 537
- 帖子: 52
- 在線: 84.2小時(shí)
- 蟲號: 2418227
- 注冊: 2013-04-15
- 專業(yè): 金屬非晶態(tài)、準(zhǔn)晶和納米晶
|
??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???檔?????????????????????Щ?????? |
9樓2013-12-13 08:57:05
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 otuvlh 的主題更新
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研]
 271材料工程求調(diào)劑
+6
|
.6lL 2026-03-18 | 6/300 |
|
|---|---|---|---|---|
|
[考研] 286求調(diào)劑 +6 | lemonzzn 2026-03-16 | 10/500 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 +5 | pupcoco 2026-03-17 | 8/400 |
|
|
|
[考研] 一志愿 西北大學(xué) ，070300化學(xué)學(xué)碩，總分287，雙非一本，求調(diào)劑。 +3 | 晨昏線與星海 2026-03-19 | 3/150 |
|
|
|
[考研] 294求調(diào)劑材料與化工專碩 +11 | 陌の森林 2026-03-18 | 11/550 |
|
|
|
[考研] 0703化學(xué) 305求調(diào)劑 +4 | FY_yy 2026-03-14 | 4/200 |
|
|
|
[考研] 0703化學(xué)調(diào)劑，求各位老師收留 +10 | 秋有木北 2026-03-14 | 10/500 |
|
|
|
[考研] 一志愿中國海洋大學(xué)，生物學(xué)，301分，求調(diào)劑 +4 | 1孫悟空 2026-03-17 | 4/200 |
|
|
|
[考研] 一志愿武理材料305分求調(diào)劑 +5 | 想上岸的鯉魚 2026-03-18 | 6/300 |
|
|
|
[考博] 環(huán)境領(lǐng)域全國重點(diǎn)實(shí)驗(yàn)室招收博士1-2名 +3 | QGZDSYS 2026-03-13 | 5/250 |
|
|
|
[考研] 265求調(diào)劑 +3 | 梁梁校校 2026-03-17 | 3/150 |
|
|
|
[考研] 26考研求調(diào)劑 +6 | 丶宏Sir 2026-03-13 | 6/300 |
|
|
|
[論文投稿] 有沒有大佬發(fā)小論文能帶我個(gè)二作 +3 | 增銳漏人 2026-03-17 | 4/200 |
|
|
|
[考研] 0703一志愿211 285分求調(diào)劑 +5 | ly3471z 2026-03-13 | 5/250 |
|
|
|
[考研] 085600調(diào)劑 +5 | 漾漾123sun 2026-03-12 | 6/300 |
|
|
|
[考研] 294求調(diào)劑 +3 | Zys010410@ 2026-03-13 | 4/200 |
|
|
|
[考研] 289求調(diào)劑 +4 | 這么名字咋樣 2026-03-14 | 6/300 |
|
|
|
[考研] 中科大材料專碩319求調(diào)劑 +3 | 孟鑫材料 2026-03-13 | 3/150 |
|
|
|
[考研] 求材料調(diào)劑 085600英一數(shù)二總分302 前三科235 精通機(jī)器學(xué)習(xí) 一志愿哈工大 +4 | 林yaxin 2026-03-12 | 4/200 |
|
|
|
[考研] 085600材料與化工 309分請求調(diào)劑 +7 | dtdxzxx 2026-03-12 | 8/400 |
|