The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory calculations performed for graphite, hexagonal boron nitride, and their heterostructures were used to fit the parameters of a classical registry-dependent interlayer potential. Using the latter, we performed extensive equilibrium molecular dynamics simulations and studied the mechanical response of homogeneous and heterogeneous bulk models under hydrostatic pressures up to 30 GPa. Comparison with experimental data demonstrates that the reliability of the many-body dispersion model extends deep into the subequilibrium regime. Friction simulations demonstrate the importance of many-body dispersion effects for the accurate description of the tribological properties of layered material interfaces under high pressure.

中文翻译：

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高压下层状材料的机械和摩擦学性能：评估多体分散效应的重要性。

评估了多体分散效应在承受高外部载荷的层状材料中的重要性。对石墨，六方氮化硼及其异质结构进行的最新的多体弥散密度泛函理论计算用于拟合经典的依赖于注册表的层间电势的参数。使用后者，我们进行了广泛的平衡分子动力学模拟，并研究了在高达30 GPa的静水压力下均质和非均质本体模型的机械响应。与实验数据的比较表明，多体扩散模型的可靠性深入到了亚平衡状态。