Interatomic Potential Models for Molecular Dynamics Simulations of Multi-component Oxides

Author:

Kawamura K.

Publisher

Springer Berlin Heidelberg

Reference19 articles.

1. L.V. Woodcock, C.A. Angell and P. Cheeseman, J.Chem.Phys. 65, 1565 (1976).

2. C.A. Angell, P. Cheeseman and S. Tamadon, Bull.Mineral 106, 87 (1983). the WAC model has the following form: where (1+Zi/ni+Zj/nj) is the Pauling factor. Though the parameters are described for ion pairs in the paper, they seem to be pair-wise additive for ions in fact.

3. L.V. Woodcock, in Advances in Molten Salt Chemistry ( J.Braunstein, G.Mamantov and G.P.Smith, eds.), Plenum, New York (1975) p. 1.

4. K.Kawamura, PhD thesis (1985). Pressure control is performed using the following equation: Lx = Lx[1+kL(Px-Pset)], where kL is a variable parameter depending on pressure, temperature, history, etc. The adjustment of cell edge length is carried out like PID (proportional, integral and differential) control in temperature controls.

5. Y. Matsui and K. Kawamura, in High Pressure Research in Mineral Physics (eds. M.H.Manghnani and Y.Syono ), Terra Sci. Publ. Co., Tokyo (1987) p. 305.

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