Hello everybody,
I am trying to do Molecular Dynamic simulation of cascade in metals. Recently I faced two problems. Could you please help me?
I read several papers, lots of the authors uses W-S method to get the locations and numbers of interstitials and vacancies. And then, this result can further be used to get the cluster distribution of defects, provided that a cutoff distance is given.
Usually we should do several simulations, like 10, at the same condition to reduce the statistical error. My question is about how to process the collection of the data correctly. And I suppose there are three runs.
1. If the final interstitials and vacancies in these three simulations are (10, 10), (8, 8) and (12, 12). Then I need to average them respectively and get the Standard Deviation of them. So the average defect numbers at this irradiation condition is (10+8+12)/3=10, and SD is sqrt(((10-10)^2+(8-10)^2+(12-10)^2))/3)=1.633. Is this the right method to treat the W-S analysis result?
2. It seems it is a little complex in the case of cluster distribution. Supposing the final cluster distribution of interstitial is like the following table:
cluster_size dis1 dis2 dis3 ave_dis
1 5 6 7 6
2 1 2 0 1
3 1 0 1 0.6
It seems it does not make any sense to average the values, which is shown as the fourth column. It confused me a lot. If I want to plot a picture like fig.6 in paper Journal of Nuclear Materials 223 (1995) 245-261, which column should I use? Or what is the proper way to process the data?
The picture is shown in the attachment. And by the way could anybody tell me what software is suitable to plot a picture like this?
Thanks very much in advance!
With Best Regards
Liu
This is a good book if you haven't already referenced it and the authors are very helpful if you contact them directly http://www.amazon.com/Introduction-Nuclear-Materials-Fundamentals-Applications/dp/3527407677 .
1) correct way of doing it
2) Origin is a great way to plot if not Matlab With the CF tool function box to plot is a great way to plot 3-D graphics
Dear Eric,
Thanks very much for yor reply! I will try to find the book and read it. It seems I need some hard work.
I am very sorry I do not quite follow your answers 1) and 2). What is the correct way of doing it? And do you mean Origin is good to use for this purpose? If I want to use Matlab I should use the CF tool function box?
Could you please give me more detailed instructions? Thanks a lot!
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