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

TL;DR

This study conducts a comprehensive high-throughput first-principles analysis of elastic properties in bulk and monolayer materials using vdW-DF-optB88, revealing trends, relations, and novel auxetic materials, with results publicly accessible.

Contribution

It provides a large dataset of elastic properties for over 11,000 materials using vdW-DF, identifying key relations and discovering new auxetic materials, advancing materials design and understanding.

Findings

Identified relation between exfoliation energy and elastic constants in layered materials.

Discovered a few novel auxetic materials with negative Poisson's ratio.

Showed that elastic trends differ significantly between bulk and monolayer forms.

Abstract

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.