Subject: Summary: Modelling of inorganic crystals

From: Michael Brunsteiner <[email-masked]>
Date: Tue, 20 Feb 2001 16:56:39 +0000

in the following you find the responses i received
after posting the question:

> i am looking for references for:
>- model potentials and forcefield parameters for 
>  (classical) modelling of inorganic salts
>- (possibly review) articles about the derivation
>  and the theoretical background of such forcefields
>- ways to get (transferable??) parameters via theoretical 
> calculations rather than empirical fitting

many thanks to everybody who contributed !!

cheers
mic

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Check out the gulp web pages:
http://www.ch.ic.ac.uk/gale/Research/gulp.html

Enjoy,
brian

Dr. Brian K. Peterson
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Being at UCL, I'm sure you know the work of Richard Catlow,
he has written several good reviews on classical modelling of
inorganic materials.

I recommend you look up

1) C. R. A. Catlow  - Special Issue of J.  Mater. Chem., 4, Page 793,
1994

This special issue also has a paper on derivation of interatomic
potentials
by Tim Bush and Julian Gale.

2) C. R. A. Catlow - Computational Materials Science, 2, Page 6, 1994.

Also look up the work of Robin Grimes at Imperial College, Dept of
Materials.

3) R W Grimes, D J Binks, and A B Lidiard  Phil. Mag. A, 72[3] (1995)
651-668

4)  D J Binks, and R W Grimes,  J. Am. Ceram. Soc. 76[9] (1993) 2370-72

5) G Busker, A Chroneos, R W Grimes, and I-W Chen, J. Am. Ceram. Soc.
82[6]
(1999) 1553-59

Dr. Shyam Vyas CChem MRSC, DIC
===============================================

Not exactly what you want, but we recently wrote a review on 
parameterization of organometallic force fields, it was promised to 
come out this month in Coord.Chem.Rev.  Likewise, a simpler chapter 
giving a recipe for creating your own coordination force fields will 
appear in a Marcel-Dekker book edited by Tom Cundari, also due out 
this month...

You could also look around on my home page 
(http://compchem.dfh.dk/PeO/) for examples and ideas.

Best,
Per-Ola Norrby
===============================================

You might want to look at:

Winkler, B. 
An introduction to "Computational Crystallography" 
Z. Kristallogr. 214 (1999) 506-527.

Victor Milman
===============================================

Here are some recent papers reporting on modelling studies of molecular
salts: 

J. Phys.: Cond. Matter 11 (20) 3967 (1999) 
Comput. Mater. Sci. 17, 230 (2000) 
J. Phys. Chem. B 103, 6774 (1999) 

It is somewhat striking to me that those studies rely on simple additive 
vdW + coulombic potentials, notwithstanding the presumably high 
polarizability of the anion. However I have no experience in this field. 

You might check for papers by Millie, Brenner and coworkers who are much 
experienced in the development of model potential from molecular
wavefunctions. 
They confirmed to me the relevance of explicit polarization in such
systems. 

The approach of Mooij et al. in J. Phys. Chem. A 103, 9872 (1999) 
looks attractive to me also for salts, although it is reported to
methanol. 
It starts from ab initio calculations on clusters. 

Didier Mathieu
===============================================

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Try not to have a good time ... This is supposed to be educational.
                -- Charles Schulz
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Michael Brunsteiner
Centre for Theoretical and Computational Chemistry
University College London
mailto:[email-masked]
http://www.ucl.ac.uk/~uccambr/
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