Supplementary Data: Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride

  • Zheyong Fan (Creator)

Dataset

Description

This is part of the supplementary material for the manuscript ``Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride'' by Haikuan Dong, Petri Hirvonen, Zheyong Fan, and Tapio Ala-Nissila. Phys. Chem. Chem. Phys. http://dx.doi.org/10.1039/C8CP05159C [https://arxiv.org/abs/1806.07936]

There are 6*8=48 files, each corresponding to a flat polycrystalline h-BN sample before molecular dynamics relaxation.

In each file, the first row gives the lengths Lx and Ly (Lx=Ly) in the x and y directions, which will be used to set up the box in molecular dynamics simulations.

Starting from the second row, the first column gives the atom types (0 for B and 1 for N), the second column gives the x coordinates and the third column gives the y coordinates.

The number of atoms equals the number of rows in the file minus 1.

The files are named as poly-a-b.xy, where "a" roughly corresponds to the linear size Lx and "b" labels the 8 samples for each size.

The grain size d and the linear size Lx are related by d=Lx/4, so the 6 grain sizes are 10, 12.5, 17.5, 25, 37.5, and 50 nm.
Date made available20 Aug 2018

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