[Wien] [Wien2k Users] The problem of lattice stability

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Thu Apr 15 04:44:41 CEST 2010


Dear Wien2k users, 

 

When we consider Zr (hcp) in a tetragonal or orthorhombic lattice, 

we have to consider two cases 

1. c/a ratio and b/a ratio 

2. force minimization. 

 

[1] seems to be ok, but I have a querie on [2]. 

We can consider Zr in tetragonal lattice with 1 or more than 1 equivalant
point.

For example, Zr in Delta Prime Plutonium lattice has only one equivalent
atomic position 

 

Zr in Beta-Uranium has five different atomic positions. 

But both these structures are tetragonal. 

Now the difference ENE(Zr, hcp)-ENE(Zr,tetragonal,U) 

and ENE(Zr,hcp)-ENE(Zr,tetragonal,Pu) both would be different (after c/a,
b/a optimization...) 

 

Both are the measure of the lattice stability. 

Which one is right? 

 

 

Suddhasattwa Ghosh

 

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100415/ef4fa723/attachment.htm>


More information about the Wien mailing list