Born-Mayer-Huggins

We present how to treat the polarization effect on the static and dynamic properties in molten lithium iodide (Lil). Iodide anion has the biggest polarizability among all the halogen anions and lithium cation has the smallest polarizability among all the alkaline metal cations. The mass ratio of I to Li is 18.3 and the ion size ratio is 3.6, so we expect the most drastic characteristic motion of ions is observed. The softness of the iodide ion was examined by modifying the repulsive term in the Born-Mayer-Huggins type potential function in the previous workL In the present work we consider the polarizability of iodide ion with the dipole rod method in which the dipole rod is put at the center of mass and we solve the Euler-Lagrange equation. This method is one type of Car-Parrinello method. 

One of the most widely used potential function forms in the MD simulation of glass structures is a special version of the standard Born-Mayer form (Chapter 3) which has been used in many studies of ionic crystals and which attempts to relate the potential to properties of the individual interacting ions. Known as the Born-Mayer-Huggins (BMH) potential, the functional form is as follows ... 

Another potential function that was developed for borosilicates is that of Soules and Varshneya, who used a Born-Mayer-Huggins potential of the form... 

The pair potential employed was modified fi om that of the Born-Mayer-Huggins type used by Woodcock et al. without the dispersion terms [16],... 

The MD calculation for the KCl-system was carried out at the melting point (1043K). The basic cube contains N=2 108 particles and the cube length S is than calculated to be 20.6A, For the pair potential the Born-Mayer-Huggins potential... 

The intermolecular potentials, on the other hand, are commonly described by electrostatic and two-body interactions in, for example, the Born-Mayer-Huggins form ... 

Later workers have used the Born-Mayer equation and the extended Mayer-Huggins method, allowing for the Van der Waals and zero-point energies. The computations made and their comparison with thermochemical data, utilizing the most recent data, either from the U. S. Bureau of Standards Circular 500 or from later sources, will be considered below. 

Fumi F. G. and Tosi M. P. (1964). Ionic sizes and Born repulsive parameters in the NaCl-type alkali halides, I The Huggins-Mayer and Pauling forms. J. Phys. Chem. Solids, 25 31 3. 

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