scholarly journals Lattice dynamics and molecular dynamics simulation of complex materials

1997 ◽  
Vol 20 (6) ◽  
pp. 739-744 ◽  
Author(s):  
S L Chaplot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Dynamics ◽  
Dynamics Simulation ◽  
Complex Materials

Molecular dynamics simulation study of various zeolitic imidazolate framework structures

2016 ◽  
Vol 45 (10) ◽  
pp. 4289-4302 ◽  
Author(s):  
Min Gao ◽  
Alston J. Misquitta ◽  
Leila H. N. Rimmer ◽  
Martin T. Dove
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Lattice Dynamics ◽  
Dynamics Simulation ◽  
Zeolitic Imidazolate Framework ◽  
Dynamics Simulations

We report the results of a series of molecular dynamics simulations on a number of zinc zeolitic imidazolate framework (ZIF) structures together with some lattice dynamics calculations on ZIF-4, providing information about the flexibilities of these structures.

Growth and lattice dynamics of Co nanoparticles embedded in Ag: A combined molecular-dynamics simulation and Mössbauer study

2000 ◽  
Vol 62 (8) ◽  
pp. 5117-5128 ◽  
Author(s):  
Marc Hou ◽  
Mahjoub El Azzaoui ◽  
Hugo Pattyn ◽  
Joris Verheyden ◽  
Gerhard Koops ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Dynamics ◽  
Dynamics Simulation ◽  
Mössbauer Study ◽  
Co Nanoparticles

Comparison of Spectral Energy Density Methods for Predicting Phonon Properties

2012 ◽  
Author(s):  
Jason M. Larkin ◽  
Alexandre D. Massicotte ◽  
Joseph E. Turney ◽  
Alan J. H. McGaughey ◽  
Cristina H. Amon
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Energy Density ◽  
Lattice Dynamics ◽  
Dynamics Simulation ◽  
Spectral Energy ◽  
Spectral Energy Density ◽  
Lennard Jones ◽  
Density Methods ◽  
Phonon Properties

To predict the thermal conductivity of a dielectric or insulating material requires the phonon frequencies and lifetimes. Techniques for predicting these quantities have been proposed based in molecular dynamics simulation and lattice dynamics calculations. Here, two expressions for the phonon spectral energy density are described and applied to two test systems: Lennard-Jones argon and Stillinger-Weber silicon. One spectral energy density expression is derived from lattice dynamics theory, while the other uses only the atomic velocities from molecular dynamics simulation. We find that while the spectral energy density using only atomic velocities can predict the phonon frequencies, it is not generally able to predict the lifetimes due to terms omitted in the derivation.

Sign in / Sign up

Export Citation Format

Share Document