Abstract
A molecular dynamics (MD) simulation of Ag3SI in contrast pressure and temperature ensemble (NPT) is presented. Interionic interactions were modeled by Vashista‐Rahman (VR) type potential which has been used in literature to study structural and transport properties and transition to superionic phase. This research complements the previous studies by including the temperature evaluation of different elastic properties such as lattice parameter, specific heat, bulk modulus etc.
Keywords
Molecular dynamics
Materials science
Statistical physics
Phase transition
Thermodynamics
Thermal
Lattice (music)
Thermal conductivity
Elastic modulus
Bulk modulus
Specific heat
Condensed matter physics
Chemical physics
Computational chemistry
Chemistry
Physics
Composite material
Subject Areas
X-ray Diffraction in Crystallography
·Materials Chemistry ·Physical Sciences
Nonlinear Optical Materials Research
·Electronic, Optical and Magnetic Materials ·Physical Sciences
Solid-state spectroscopy and crystallography
·Materials Chemistry ·Physical Sciences