526 citations · 2k across the 23 of their papers we have counts for
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cond-mat.mtrl-sci2018★ 44 cited
Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride
Haikuan Dong, Petri Hirvonen, Zheyong Fan +1
We use a phase field crystal model to generate large-scale bicrystalline and polycrystalline single-layer hexagonal boron nitride (h-BN) samples and employ molecular dynamics (MD)…
cond-mat.mtrl-sci2018★ 273 cited
Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials
Zheyong Fan, Haikuan Dong, Ari Harju +1
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simu…
physics.comp-ph2018★ 96 cited
Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon
Haikuan Dong, Zheyong Fan, Libin Shi +2
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo…