Density functional theory predictions of the mechanical properties of crystalline materials-Reference-Cited by-同舟云学术

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Density functional theory predictions of the mechanical properties of crystalline materials

Published:2021 Issue:34 Volume:23 Page:5697-5710
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Kiely Evan¹,Zwane Reabetswe²³,Fox Robert²³,Reilly Anthony M.²³^ORCID,Guerin Sarah¹³^ORCID

Affiliation:

1. Department of Physics, Bernal Institute, University of Limerick, V94 T9PX, Ireland

2. School of Chemical Sciences, Dublin City University (DCU), Glasnevin, D09 C7F8 Dublin, Ireland

3. SSPC, Science Foundation Ireland Research Centre for Pharmaceuticals, University of Limerick, V94 T9PX, Ireland

Abstract

The DFT-predicted mechanical properties of crystalline materials are crucial knowledge for their screening, design, and exploitation.

Funder

Science Foundation Ireland

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CE/D1CE00453K

Reference139 articles.

1. Small but strong: A review of the mechanical properties of carbon nanotube–polymer composites

2. Theory of Mechanical Properties of Ceramic-Matrix Composites

3. Characterization of mechanical properties of aluminium/tungsten carbide composites

4. Improving mechanical properties of desloratadine via multicomponent crystal formation

5. Influence of mechanical properties on impact fracture: Prediction of the milling behaviour of pharmaceutical powders by nanoindentation

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