title: The structure of molten AgCl, AgI and their eutectic mixture as studied by molecular dynamics simulations of polarizable ion model potentials.
abstract: The structure of molten AgCl, AgI, and their eutectic mixture Ag(Cl(0.43)I(0.57)) is studied by means of molecular dynamics simulations of polarizable ion model potentials. The corresponding static coherent structure factors reproduce quite well the available neutron scattering data. The qualitative behavior of the simulated partial structure factors and radial distribution functions for molten AgCl and AgI is that predicted by the reverse Monte Carlo modeling of the experimental data. The AgI results are also in qualitative agreement with those calculated from ab initio molecular dynamics.
authors.affiliation: Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC B4-B5, 08034 Barcelona, Spain.
authors.forename: Olga
authors.initials: O
authors.lastname: Alcaraz
authors.forename: Vicente
authors.initials: V
authors.lastname: Bitrián
authors.forename: Joaquim
authors.initials: J
authors.lastname: Trullàs
mesh_terms: D007454:Iodides / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009010:Monte Carlo Method; D011789:Quantum Theory; D018030:Silver Compounds / Q000737:chemistry*
chemical_list: D007454:Iodides; D007477:Ions; D018030:Silver Compounds; C030584:silver iodide; C037548:silver chloride