论文标题
III氮化物的热传输特性评估：一项具有可转移Tersoff类型原子势势的经典分子动力学研究
Assessment on Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff Type Inter-atomic Potentials
论文作者
论文摘要
在这项研究中，通过经典的分子动力学模拟，我们研究了BN，ALN和GAN晶体的六边形单层，锌搅拌和Wurtzite相的热传输特性，这对于高质量电子设备的应用和设计非常有前途。考虑到这一点，我们通过利用基于粒子群优化的优化程序来生成完全可转移的Tersoff型经验原子间潜在参数集。所有材料的预测热性能以及结构，机械和振动性能与现有的实验和第一原理数据非常吻合。还研究了同位素对热传输的影响，并且在BN和GAN晶体中观察到$ \ sim $ \ sim $ 10和50 \％降低带有随机同位素分布的降低。我们的研究清楚地表明，生成的参数集完全可以转移，并且在探索包含这些硝酸盐的系统的热性能方面非常有用。
In this study, by means of classical molecular dynamics simulations, we investigated the thermal transport properties of hexagonal single-layer, zinc-blend and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the application and design of high-quality electronic devices. With this in mind, we generated fully transferable Tersoff-type empirical inter-atomic potential parameter sets by utilizing an optimization procedure based on particle swarm optimization. The predicted thermal properties as well as the structural, mechanical and vibrational properties of all materials are in very good agreement with existing experimental and first-principles data. The impact of isotopes on thermal transport is also investigated and between $\sim$10 and 50\% reduction in phonon thermal transport with random isotope distribution is observed in BN and GaN crystals. Our investigation distinctly shows that the generated parameter sets are fully transferable and very useful in exploring the thermal properties of systems containing these nitrides.
