Issue 34, 2021

Density functional theory predictions of the mechanical properties of crystalline materials

Abstract

The mechanical properties of crystalline materials are crucial knowledge for their screening, design, and exploitation. Density functional theory (DFT), remains one of the most effective computational tools for quantitatively predicting and rationalising the mechanical response of these materials. DFT predictions have been shown to quantitatively correlate to a number of experimental techniques, such as nanoindentation, high-pressure X-ray crystallography, impedance spectroscopy, and spectroscopic ellipsometry. Not only can bulk mechanical properties be derived from DFT calculations, this computational methodology allows for a full understanding of the elastic anisotropy in complex crystalline systems. Here we introduce the concepts behind DFT, and highlight a number of case studies and methodologies for predicting the elastic constants of materials that span ice, biomolecular crystals, polymer crystals, and metal–organic frameworks (MOFs). Key parameters that should be considered for theorists are discussed, including exchange–correlation functionals and dispersion corrections. The broad range of software packages and post-analysis tools are also brought to the attention of current and future DFT users. It is envisioned that the accuracy of DFT predictions of elastic constants will continue to improve with advances in high-performance computing power, as well as the incorporation of many-body interactions with quasi-harmonic approximations to overcome the negative effects of calculations carried out at absolute zero.

Graphical abstract: Density functional theory predictions of the mechanical properties of crystalline materials

Article information

Article type
Highlight
Submitted
04 4 2021
Accepted
22 5 2021
First published
02 7 2021
This article is Open Access
Creative Commons BY license

CrystEngComm, 2021,23, 5697-5710

Density functional theory predictions of the mechanical properties of crystalline materials

E. Kiely, R. Zwane, R. Fox, A. M. Reilly and S. Guerin, CrystEngComm, 2021, 23, 5697 DOI: 10.1039/D1CE00453K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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