Data for "Quantum-corrected thickness-dependent thermal conductivity in amorphous silicon predicted by machine-learning molecular dynamics simulations"

Tietoaineisto

Description

This is the data set for the preprint arXiv:2206.07605 [cond-mat.mtrl-sci], obtained by the GPUMD code.

Here are 6 directories.
    1). NEMD
    2). NEPpotential
    3). PDOS
    4). kappa-quenchRate
    5). kappa-size
    6). kappa-temperature
    
1). NEMD directory contains calculations of ballistic conductance using NEMD method, where 6 independent cycles are run to average.

2). NEPpotential directory is the trained NEP potential.

3). PDOS directory contains phonon density of states of a-Si samples generated by the quench rate of 10^{11} K/s.

4). kappa-quenchRate directory contains HNEMD calculations of a-Si samples which are prepared using melt-quench temperature protocols with the quench rates covering from 10^{11} to 5x10^{12} K/s. In each case, 3 independent cycles are run.

5). kappa-size directory contains HNEMD calculations based on different supercells. 6 independent cycles are run.

6). kappa-temperature directory contains HNEMD calculations of a-Si samples which are prepared for different targeted temperatures using slow quench rate of 10^{11} K/s.

 
Koska saatavilla2022
JulkaisijaZenodo

Dataset Licences

  • CC-BY-4.0

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