Elastic properties of bulk and low-dimensional materials using van der Waals density functional

In this work we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in dimensionality. We identify a relation between exfoliation energy and elastic constants for layered materials that can help to guide the search for vdW bonding in materials. We also predicted a few novel materials with auxetic behavior. The uncertainty in structural and elastic properties due to the inclusion of vdW interactions is discussed. We investigated 11 067 bulk and 257 monolayer materials. Lastly, we found that the trends in elastic constants for bulk and their monolayer counterparts can be very different. All the computational results are made publicly available at easy-to-use websites: https://www.ctcms.nist.gov/∼knc6/JVASP.html and https://jarvis.nist.gov/. Our dataset can be used to identify stiff and flexible materials for industrial applications.本工作主要采用范德瓦尔斯密度泛函optB88（vdW-DF-optB88 functional）泛函，开展了块体与单层材料弹性性质的高通量第一性原理研究。我们探讨了弹性响应随维度变化的规律，揭示了层状材料的剥离能与弹性常数之间的关联，该关联可为材料中范德瓦尔斯键合的筛选提供指导。此外，我们还预测了数种具备负泊松比特性的新型材料，并讨论了因引入范德瓦尔斯相互作用而带来的结构与弹性性质的不确定性。本研究共调研了11067种块体材料与257种单层材料。最后，我们发现块体材料与其对应单层材料的弹性常数变化规律存在显著差异。所有计算结果均已通过易用的网站公开：https://www.ctcms.nist.gov/∼knc6/JVASP.html 与 https://jarvis.nist.gov/。本数据集可用于筛选适用于工业应用的刚性与柔性材料。