The role of atomic ordering on phonon transport in substitutional solid solutions

The objective of this work is to demonstrate that through exploitation of chemically-ordered solid-solutions, new strategies to gain control over the thermal conductivities of solid-state material systems are possible. Both non-equilibrium molecular dynamics (NEMD) simulations and harmonic lattice dynamics (LD) calculations will be implemented to achieve this goal.
The results of these simulations will show that through the exploitation of chemical ordering, the phononic thermal conductivity of binary semiconductor alloys can be effectively tuned across an. order of magnitude at low temperatures. In particular, exploitation of chemically-ordered solid-solutions can lead to a ten-fold increase in phononic thermal conductivity at low temperatures, as well as serve as a method for reducing phononic thermal conductivity at high temperatures.