Annual Review of Heat Transfer
ISSN Print: 1049-0787
ISSN Online: 2375-0294
SJR:
0.363
SNIP:
0.21
CiteScore™::
1.8
Indexed in
PREDICTING PHONON PROPERTIES FROM EQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS
pages 49-87
DOI: 10.1615/AnnualRevHeatTransfer.2013006915
ABSTRACT
The objective of this chapter is to describe how equilibrium molecular dynamics simulations (with the help of harmonic lattice dynamics calculations) can be used to predict phonon properties and thermal conductivity using normal mode decomposition. The molecular dynamics and lattice dynamics methods are reviewed and the normal mode decomposition technique is described in detail. The application of normal mode decomposition is demonstrated through case studies on crystalline, alloy, and amorphous Lennard-Jones phases. Notable works that used normal mode decomposition are presented and the future of molecular dynamics simulations in phonon transport modeling is discussed.