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yanzilai

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4楼: Originally posted by souledge at 2014-06-23 10:46:23
For a representative structure of MoS2, we carry out  high-resolution transmission electron microscopy experiments  and validate our theoretical predictions via observations of vacancy formation u ...

InFigs. 4(d) and 4(e) we present simulated TEM images [33] for the single and double vacancies, respectively, based on atomic structures [Figs. 4(b) and 4(c)] obtained from the DFTcalculations . Similar defects are observed in the experimental TEM images [Fig. 4(f)].
所以说他的第四个图的TEM图是算出来的啊~~~很想知道怎么弄得
11楼2014-06-26 18:43:11
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yanzilai

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3楼: Originally posted by 锐利的碎片 at 2014-06-23 09:26:35
那文章里是实验图,你怎么看出来是算的。

InFigs. 4(d) and 4(e) we present simulated TEM images [33] for the single and double vacancies, respectively, based on atomic structures [Figs. 4(b) and 4(c)] obtained from the DFTcalculations . Similar defects are observed in the experimental TEM images [Fig. 4(f)].
所以说他的第四个图的TEM图是算出来的啊~~~
12楼2014-06-26 18:43:20
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yanzilai

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2楼: Originally posted by iamikaruk at 2014-06-23 04:23:52
vasp不可能计算TEM图片的

InFigs. 4(d) and 4(e) we present simulated TEM images [33] for the single and double vacancies, respectively, based on atomic structures [Figs. 4(b) and 4(c)] obtained from the DFTcalculations . Similar defects are observed in the experimental TEM images [Fig. 4(f)].
所以说他的第四个图的TEM图是算出来的啊~~~
13楼2014-06-26 18:43:33
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yanzilai

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9楼: Originally posted by wei.ji at 2014-06-25 08:41:24
TEM图像模拟有专用软件,做电镜的都有,只要给结构就可以模拟TEM各种图像。VASP或者Wien2k算的是结构而已。...

对啊  就是我想把我的结构转化成TEM图 好和实验对比
14楼2014-06-26 18:44:35
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iamikaruk

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13楼: Originally posted by yanzilai at 2014-06-26 18:43:33
InFigs. 4(d) and 4(e) we present simulated TEM images  for the single and double vacancies, respectively, based on atomic structures  obtained from the DFTcalculations . Similar defects are observed ...

是模拟出来的,但是不是用vasp
这篇文章只是用vasp得到弛豫的结构,然后去做HRTEM image simulation而已。
[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
15楼2014-06-27 00:54:27
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wei.ji

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14楼: Originally posted by yanzilai at 2014-06-26 18:44:35
对啊  就是我想把我的结构转化成TEM图 好和实验对比...

说过了,找个做电镜的,跟他要模拟软件
http://sim.phys.ruc.edu.cn
16楼2014-06-27 02:43:44
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琦锅锅

铜虫 (正式写手)

我见过一篇文章,用 TEMSIM 软件包,搞分子模拟得到TEM电镜图,关键和实验值还特别像。可供参考10.1016/j.carbon.2015.09.077
HRTEM evaluation of soot particles produced by the non-premixed combustion of liquid fuels
有机会加企鹅号交流,694373073
17楼2022-05-12 22:28:45
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