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

I. A. Fedorov,Chuong V. Nguyen,Alexander Prosekov

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

2021

I. A. Fedorov
Chuong V. Nguyen
Alexander Prosekov

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...

Keywords:

Thermodynamics
Crystal
Materials science
Density functional theory
Elasticity (economics)
Anisotropy
Pentaerythritol tetranitrate
van der Waals force
Compressibility
Isotropy

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