Electrical and Computer Engineering, Mechanical Engineering
Journal or Book Title
Applied Physics Letters
We present results from a computational framework integrating genetic algorithm and molecular dynamics simulations to systematically design isotope engineered graphene structures for reduced thermal conductivity. In addition to the effect of mass disorder, our results reveal the importance of atomic distribution on thermal conductivity for the same isotopic concentration. Distinct groups of isotope-substituted graphene sheets are identified based on the atomic composition and distribution. Our results show that in structures with equiatomic compositions, the enhanced scattering by lattice vibrations results in lower thermal conductivities due to the absence of isotopic clusters.
American Institute of Physics
Davies, Michael; Ganapathysubramanian, Baskar; and Balasubramanian, Ganesh, "Optimizing isotope substitution in graphene for thermal conductivity minimization by genetic algorithm driven molecular simulations" (2017). Mechanical Engineering Publications. 214.