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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Detalles Bibliográficos
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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