Phase equlibria and transition mechanism in high-pressure AgCl by ab initio methods

Article Abstract:

The application to the case of AgCl is presented, whose high-pressure polymorphism is investigated experimentally by diamond-anvil-synchrotron X-ray diffraction. The method of constant-pressure enthalpy minimization was used for all phases, by fully relaxing the corresponding crystal structure.

Phase transformations (Statistical physics), Phase transitions (Physics), Phase rule and equilibrium, Phase equilibrium

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Structure and dynamics of molten AgCl. The inclusion of induced polarization

Article Abstract:

An attempt was made to study the static structure and transport properties of molten AgCl at 1073 K using three sets of molecular dynamics simulations. The first simulation results for the ionic transport properties of molten AgCl that include polarization effects.

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Molecular dynamics study of polarization effects on AgI

Article Abstract:

Molecular dynamics simulations are used for studying the different models of AgI. The ionic conductivity for the polarizable ion models has agreed well with the experimental data for [alpha]-AgI and molten AgI.

Science & research, Research, Electric properties, Ionic mobility, Mechanical properties, Structure

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