[lammps-users] Modeling thermal transport across interfaces

I have looked at modeling thermal conductivity in Lennard-Jones systems as well as silicon, and would like to transition to exploring thermal transport across interfaces. I have some basic questions about how to establish a domain with two layers (each layer could possibly have different atoms). Please let me know the best way to get started; in particular, is there an example that I can look at?


Dear Sreekant,

I would recommend taking a look at some existing literature on that topic to give you an idea of ensemble creation, boundary conditions, and analysis. Some possible candidate articles are:

J. Diao, et al.; JCP v128 #164708 (2008) … carbon nanotube / silicon interfacial thermal transport
C. Kimmer, et al.; PRB v75 #144105 (2007) … phonon scattering from grain boundaries in Si
T. Watanabe, et al.; JAP v102 #063503 (2007) … transport across GBs in diamond
H. Zhao and J. Freund; JAP v97 #024903 (2005) … phonon scattering at Si/Ge interfaces
P. Schelling, et al.; APL v80 pp. 2484-2486 (2002) … phonon dynamics at semiconductor interfaces

You can also find a lot of references in the above articles that will be of help.



You can build such a system in LAMMPS either from a data file
you create yourself or by creating two set of atoms (on different
lattices if desired). For the thermal transport part, look at the papers
Ed suggested.