Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications,The Journal of Physical Chemistry Letters

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Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-03-12 00:00:00 , DOI: 10.1021/acs.jpclett.7b03443
Ananth Govind Rajan ₁ , Michael S. Strano ₁ , Daniel Blankschtein ₁

Affiliation

Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1–4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

中文翻译：

从头算分子动力学和基于晶格动力学的力场，用于在机械和界面应用中建模六方氮化硼

六方氮化硼（hBN）是一种新兴的二维材料，应用于电子设备，摩擦学和分离膜中。在这里，我们利用基于密度泛函理论的从头算分子动力学（MD）模拟和晶格动力学计算来开发用于模拟hBN的经典力场（FF）。FF可以很好地预测hBN的晶体结构，弹性常数和声子色散关系，并且与通过随机相近似计算预测的层间结合能表现出显着的一致性。我们证明了包括库仑相互作用但排除1–4片内相互作用以获得正确的声子色散关系的重要性。我们发现不正确的二面体不会改变hBN中的整体力学性能和热振动程度，尽管它们会影响其抗弯刚度。将FF与精确的TIP4P / Ice水模型相结合，可以与量子蒙特卡洛计算所预测的相互作用能极佳地吻合。我们的FF应该可以在经典的MD仿真中准确描述hBN接口。

更新日期：2018-03-12

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