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

This is the data set for the preprint arXiv:2206.07605 [cond-mat.mtrl-sci], obtained by the GPUMD code. Here are 6 directories.<br> 1). NEMD<br> 2). NEPpotential<br> 3). PDOS<br> 4). kappa-quenchRate<br> 5). kappa-size<br> 6). kappa-temperature<br> <br> 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.本数据集对应预印本arXiv:2206.07605 [cond-mat.mtrl-sci]，由GPUMD代码生成，共包含6个目录，分别为：<br>1). NEMD<br>2). NEPpotential<br>3). PDOS<br>4). kappa-quenchRate<br>5). kappa-size<br>6). kappa-temperature<br><br>各目录详情如下：<br>1). NEMD目录收录了采用非平衡分子动力学（Non-Equilibrium Molecular Dynamics, NEMD）方法开展的弹道电导计算，共运行6组独立循环以求取平均值。<br>2). NEPpotential目录存放经训练得到的NEP势能函数。<br>3). PDOS目录包含以10^11 K/s淬冷速率制备的非晶硅（amorphous Silicon, a-Si）样品的声子态密度计算结果。<br>4). kappa-quenchRate目录包含采用熔融-淬冷温度流程制备的非晶硅（amorphous Silicon, a-Si）样品的均匀非平衡分子动力学（Homogeneous Non-Equilibrium Molecular Dynamics, HNEMD）计算结果，其淬冷速率覆盖10^11至5×10^12 K/s区间，每组实验均运行3组独立循环。<br>5). kappa-size目录包含基于不同超胞开展的HNEMD计算结果，共运行6组独立循环。<br>6). kappa-temperature目录包含以10^11 K/s慢速淬冷速率制备、针对不同目标温度的非晶硅（amorphous Silicon, a-Si）样品的HNEMD计算结果。