Molecular dynamics study of polarization effects on AgI

The Journal of Physical Chemistry. B
Vicente Bitrián, Joaquim Trullàs

Abstract

Three different models of AgI are studied by molecular dynamics simulations. The first one is the rigid ion model (RIM) with the effective pair potential of the Vashishta and Rahman form and the parametrization proposed by Shimojo and Kobayashi. The other two are polarizable ion models in which the induced polarization effects have been added to the RIM effective pair potential. In one of them (PIM1), only the anions are assumed to be polarizable by the local electric field. In the other one (PIM2s), the silver polarization is also included, and a short-range overlap-induced polarization opposes the electrically induced dipole moments. This short-range polarization is proved to be necessary to avoid overpolarization when both species are assumed to be polarizable. The three models reproduce the superionic character of alpha-AgI at 573 K and the liquid behavior of molten AgI at 923 K. The averaged spatial distribution of the cations in the alpha-phase obtained for PIM1 appears to be in better agreement with experimental data analysis. The PIM1 also reproduces the structure factor prepeak at about 1 A(-1) observed from neutron diffraction data of molten AgI. The three models retain in the liquid phase the superionic character of ...Continue Reading

References

Nov 1, 1988·Physical Review. B, Condensed Matter·J L Tallon
May 1, 1992·Physical Review. B, Condensed Matter·P A MaddenG Chiarotti
Nov 10, 1986·Physical Review Letters·G L ChiarottiA Rahman
Apr 8, 2006·The Journal of Physical Chemistry. B·Vicente Bitrian, Joaquim Trullàs
Nov 23, 2006·The Journal of Chemical Physics·Vicente BitriánShinichi Takeda
Dec 13, 2006·Physical Review Letters·Brandon C Wood, Nicola Marzari
Jan 19, 2007·The Journal of Chemical Physics·Vicente BitriánMoises Silbert
Oct 24, 2007·The Journal of Chemical Physics·Olga AlcarazJoaquim Trullàs
Aug 22, 2007·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yukinobu KawakitaShin'ichi Takeda

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Citations

Jun 1, 2012·Clinical & Developmental Immunology·Ivetta DanyleskoArnon Nagler
Jun 25, 2009·The Journal of Chemical Physics·Vicente BitriánJoaquim Trullàs
Dec 29, 2010·The Journal of Chemical Physics·Jonàs SalaMarco Masia
Feb 2, 2011·The Journal of Chemical Physics·Vicente BitriánJoaquim Trullàs
Aug 4, 2015·The Journal of Chemical Physics·S TaharaS Takeda
Jan 3, 2015·The Journal of Chemical Physics·O AlcarazJ Trullas
Jun 18, 2019·Physical Chemistry Chemical Physics : PCCP·Thomas Sayer, Stephen J Cox
May 27, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Shuta TaharaShin'ichi Takeda
Jan 20, 2018·Physical Review. E·Sara BonellaGiovanni Ciccotti
Mar 27, 2013·The Journal of Physical Chemistry. a·Marco Masia

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