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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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