Page 1 of 1
Is there anybody calculated carbides with VASP? such as
Posted: Fri Jun 05, 2009 10:01 pm
by tracy
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
Is there anybody calculated carbides with VASP? such as
Posted: Sun Jun 07, 2009 1:53 pm
by forsdan
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>
Is there anybody calculated carbides with VASP? such as
Posted: Sun Jun 07, 2009 8:36 pm
by tracy
Thanks a lot, forsdan! Have a nice weekend!