使用范德华密度泛函研究体材料和低维材料的弹性性质。
Elastic properties of bulk and low-dimensional materials using Van der Waals density functional.
作者信息
Choudhary Kamal, Cheon Gowoon, Reed Evan, Tavazza Francesca
机构信息
Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA.
Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, United States.
出版信息
Phys Rev B. 2018;98(1). doi: 10.1103/physrevb.98.014107.
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.
在这项工作中，我们主要使用vdW-DF-optB88泛函对体材料和单层材料的弹性性质进行了高通量第一性原理研究。我们讨论了弹性响应随维度变化的趋势。我们确定了层状材料的剥离能与弹性常数之间的关系，这有助于指导在材料中寻找范德华键。我们还预测了一些具有负泊松比行为的新型材料。讨论了由于包含范德华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11067种体材料和257种单层材料。最后，我们发现体材料及其单层对应物的弹性常数趋势可能非常不同。所有计算结果都在易于使用的网站上公开提供：https://www.ctcms.nist.gov/~knc6/JVASP.html和https://jarvis.nist.gov/。我们的数据集可用于识别适用于工业应用的刚性和柔性材料。
Zotero 插件