TY - JOUR
T1 - Density functional theory predictions of the mechanical properties of crystalline materials
AU - Kiely, Evan
AU - Zwane, Reabetswe
AU - Fox, Robert
AU - Reilly, Anthony M.
AU - Guerin, Sarah
N1 - Publisher Copyright:
© The Royal Society of Chemistry 2021.
PY - 2021/9/14
Y1 - 2021/9/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85114203585&partnerID=8YFLogxK
U2 - 10.1039/d1ce00453k
DO - 10.1039/d1ce00453k
M3 - Review article
AN - SCOPUS:85114203585
SN - 1466-8033
VL - 23
SP - 5697
EP - 5710
JO - CrystEngComm
JF - CrystEngComm
IS - 34
ER -