Is there anybody calculated carbides with VASP? such as

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tracy · #1 Post by **tracy** » Fri Jun 05, 2009 10:01 pm

Hi,
Is there anybody calculated carbides with VASP? such as Cr23C6, Cr3C etc.? Could you please tell me where I can find the structures of carbides Cr23C6, Cr3C, Cr7C3 Cr3C2 ? Thanks! Have a nice weekend!
Best,
tracy

forsdan · #2 Post by **forsdan** » Sun Jun 07, 2009 1:53 pm

1. I've done some calculations for Cr23C6 and Fe23C6. I used the structure as given in J. Phys. Soc. Jpn. 23 (1967) pp. 512-516. If you don't have access to it I think it the same as given at
http://cst-www.nrl.navy.mil/lattice/struk/d8_4.html
The former however has a much better visualization of the structure.

2.For Cr7C3 you might be able to use the following structure
http://cst-www.nrl.navy.mil/lattice/struk/d10_1.html
but I haven't used it myself.

3. According to this reference http://www.springerlink.com/content/k85h2t8201633544/ , Cr3C is supposed to have the same structure as regular cementite (Fe3C):
http://cst-www.nrl.navy.mil/lattice/struk/d0_11.html
Lattice parameters for different carbides are also given. However, you'll have to confirm it by yourself.

Best regards,
/Dan

<span class='smallblacktext'>[ Edited Mon Jun 08 2009, 08:51AM ]</span>

tracy · #3 Post by **tracy** » Sun Jun 07, 2009 8:36 pm

Thanks a lot, forsdan! Have a nice weekend!