Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections

[Image: see text] We studied the elastic properties of crystalline energetic materials within the framework of density functional theory with van der Waals interactions (DFT-D3(BJ) and rev-vdW-DF2). The full sets of elastic constants were computed. The computed parameters are in good agreement with...

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Autores principales: Fedorov, Igor A., Nguyen, Chuong V., Prosekov, Alexander Y.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7807743/
https://www.ncbi.nlm.nih.gov/pubmed/33458516
http://dx.doi.org/10.1021/acsomega.0c05152
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author Fedorov, Igor A.
Nguyen, Chuong V.
Prosekov, Alexander Y.
author_facet Fedorov, Igor A.
Nguyen, Chuong V.
Prosekov, Alexander Y.
author_sort Fedorov, Igor A.
collection PubMed
description [Image: see text] We studied the elastic properties of crystalline energetic materials within the framework of density functional theory with van der Waals interactions (DFT-D3(BJ) and rev-vdW-DF2). The full sets of elastic constants were computed. The computed parameters are in good agreement with the experimental data. Among the crystals studied in this work, FOX7 had the lowest compressibility value of 0.0034 GPa(–1) and had the highest anisotropy. Crystalline pentaerythritol tetranitrate had almost isotropic mechanical properties.
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spelling pubmed-78077432021-01-15 Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections Fedorov, Igor A. Nguyen, Chuong V. Prosekov, Alexander Y. ACS Omega [Image: see text] We studied the elastic properties of crystalline energetic materials within the framework of density functional theory with van der Waals interactions (DFT-D3(BJ) and rev-vdW-DF2). The full sets of elastic constants were computed. The computed parameters are in good agreement with the experimental data. Among the crystals studied in this work, FOX7 had the lowest compressibility value of 0.0034 GPa(–1) and had the highest anisotropy. Crystalline pentaerythritol tetranitrate had almost isotropic mechanical properties. American Chemical Society 2020-12-23 /pmc/articles/PMC7807743/ /pubmed/33458516 http://dx.doi.org/10.1021/acsomega.0c05152 Text en © 2020 The Authors. Published by American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Fedorov, Igor A.
Nguyen, Chuong V.
Prosekov, Alexander Y.
Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections
title Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections
title_full Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections
title_fullStr Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections
title_full_unstemmed Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections
title_short Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections
title_sort study of the elastic properties of the energetic molecular crystals using density functionals with van der waals corrections
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7807743/
https://www.ncbi.nlm.nih.gov/pubmed/33458516
http://dx.doi.org/10.1021/acsomega.0c05152
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