Elastic properties of bulk and low-dimensional materials using van der Waals density functional
Elastic properties of bulk and low-dimensional materials using van der Waals density functional
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DOI：
10.1103/physrevb.98.014107
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发表时间：
2018-07-12
影响因子：
3.7
通讯作者：
Tavazza, Francesca
中科院分区：
文献类型：
--
作者：
Choudhary, Kamal;Cheon, Gowoon;Tavazza, Francesca
在这项工作中，我们主要使用 vdW-DF-optB88 泛函对块体和单层材料的弹性性能进行高通量第一原理研究。我们讨论弹性响应随维数变化的趋势。我们确定了层状材料的剥离能和弹性常数之间的关系，这有助于指导材料中 vdW 键合的研究。我们还预测了一些具有拉胀行为的新型材料。讨论了由于包含 vdW 相互作用而导致的结构和弹性性质的不确定性。我们研究了 11 067 种散装材料和 257 种单层材料。最后，我们发现块体和单层弹性常数的趋势可能非常不同。所有计算结果均在易于使用的网站上公开：https://www.ctcms.nist.gov/类似于 knc6/JVASP.html 和 https://jarvis.nist.gov/。我们的数据集可用于识别工业应用的刚性和柔性材料。
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/similar to knc6/JVASP.html and https://jarvis.nist.gov/. Our dataset can be used to identify stiff and flexible materials for industrial applications.