Can anybody tell me how can I find the 2 D and 3 D (D=dimension) figure of Bulk modulus, Shear modulus and Young's modulus using DFT based calculations.
Dear Md. Atikur Rahman Sir, you can use ELATE: Elastic Tensor Analysis program for 3D elastic moduli.
Dear Md. Atikur Rahman ,
some time ago my colleagues wrote a publication where the procedure for calculating the second-order elastic stiffness tensor fo arbitrary crystal structures using DFT based calculations is well described:
Article ElaStic: A tool for calculating second-order elastic constan...
You can find the corresponding Python tool here:
http://exciting-code.org/elastic
I agree with Md. Ibrahim Kholil that ELATE works fine for visualization. I also used it for a quick visualization using the online tool:
http://progs.coudert.name/elate
BR, René
Take care that the shear modulus is not a unique function of orientation, but it requires definition of two direction. Unfortunately, one has to find may DFT based publications showing single direction-dependendent surfaces where it is simply claimed that these figures depict "the orientation dependence" of G. I do not know whether there are software packages around which claim to do this or whether this is improper use by the users.
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