Polarization effects in the simulation of lead (II) fluoride
An interionic potential to describe the interactions in PbF2 is constructed from ab initia calculations. The potential is based upon formal ionic charges and includes polarization effects arising from the induced dipoles on both anions and cations. The cation polarization effects are shown to be cru...
Príomhchruthaitheoirí: | Castiglione, M, Wilson, M, Madden, P |
---|---|
Formáid: | Journal article |
Teanga: | English |
Foilsithe / Cruthaithe: |
1999
|
Míreanna comhchosúla
Míreanna comhchosúla
-
Fluoride ion disorder and clustering in superionic PbF2
de réir: Castiglione, M, et al.
Foilsithe / Cruthaithe: (2001) -
Structural investigation on lead fluoride-lithium fluoride at various compositions and temperatures
de réir: Watanabe, S, et al.
Foilsithe / Cruthaithe: (2005) -
Simulation study of Al3+ coordination in NaF-AlF3 mixtures: development of interaction potentials
de réir: Castiglione, M, et al.
Foilsithe / Cruthaithe: (1999) -
Al3+ coordination in cryolitic melts: A computer simulation study
de réir: Castiglione, M, et al.
Foilsithe / Cruthaithe: (1999) -
Quadrupole polarization in simulations of ionic systems: Application to AgCl
de réir: Wilson, M, et al.
Foilsithe / Cruthaithe: (1996)