论文标题

用于热和机械诱导的波纹的六角硼的机器学习潜力

Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling

论文作者

Thiemann, Fabian L., Rowe, Patrick, Müller, Erich A., Michaelides, Angelos

论文摘要

我们基于高斯近似潜力(GAP)机器学习方法,引入了硝化醇(HBN)的原子间潜力。潜力基于从密度功能理论(DFT)模拟收集的一组训练集,并且能够治疗散装和多层HBN以及任意手性的纳米管。发达的力场忠实地再现了DFT预测的势能表面,同时将效率提高了几个数量级。我们通过比较基准DFT计算和实验来比较形成能,几何特性,声子分散光谱和机械性能来测试潜力。此外,我们使用我们的模型和最近开发的石墨烯隙来分析和比较大规模二维(2D)HBN和石墨烯的热和机械诱导的波纹。两种材料均显示出几乎相同的缩放行为,指数为$η\约0.85 $,对于高度波动与柔性膜理论非常吻合。然而,基于其对弯曲的较低阻力,HBN的平面外偏差略大,均以零和有限的外部应变。在压缩后,观察到从不连贯的纹波运动到孤子 - 纹状体的相变向两种材料。我们的潜力是在[http://www.libatoms.org]上在线免费获得的。

We introduce an interatomic potential for hexagonal boron nitride (hBN) based on the Gaussian approximation potential (GAP) machine learning methodology. The potential is based on a training set of configurations collected from density functional theory (DFT) simulations and is capable of treating bulk and multilayer hBN as well as nanotubes of arbitrary chirality. The developed force field faithfully reproduces the potential energy surface predicted by DFT while improving the efficiency by several orders of magnitude. We test our potential by comparing formation energies, geometrical properties, phonon dispersion spectra and mechanical properties with respect to benchmark DFT calculations and experiments. In addition, we use our model and a recently developed graphene-GAP to analyse and compare thermally and mechanically induced rippling in large scale two-dimensional (2D) hBN and graphene. Both materials show almost identical scaling behaviour with an exponent of $η\approx 0.85$ for the height fluctuations agreeing well with the theory of flexible membranes. Based on its lower resistance to bending, however, hBN experiences slightly larger out-of-plane deviations both at zero and finite applied external strain. Upon compression a phase transition from incoherent ripple motion to soliton-ripples is observed for both materials. Our potential is freely available online at [http://www.libatoms.org].

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