Shear-strain-induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2-dinitroethylene: Slip-plane flow and band gap relaxation

Maija M. Kuklja, Sergey Rashkeev

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

First-principles calculations of the structural and electronic properties of the deformed molecular crystal 1,1-diamino-2,2-dinitroethylene (FOX-7) under shear-strain loading are presented. The reaction of the crystal to applied shear-strain loading is found to be highly anisotropic. When the external loading is removed, the relaxation of the system is mainly defined by stretching, bending, and rotations of the N O2 groups of neighboring molecules from the two adjacent zigzag-shaped crystalline planes that were initially shifted. In general, the deformed molecular crystal relaxes to its initial, ideal crystalline FOX-7 structure. However, different planes remain shifted relatively to each other on vectors, which are typically incommensurated with any translational vector of the ideal crystal. This fact makes an existence of ideal crystals of this material quite problematic. We also found that no metallization occurs under shear-strain loading. We suggest that the considered mechanisms of the shear-strain relaxation of the structural and electronic degrees of freedom are typical for layered anisotropic molecular crystals, and that they should significantly affect their chemical reactivity, conductivity, optical properties, and initiation of detonation in energetic materials.

Original languageEnglish
Article number104111
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number10
DOIs
Publication statusPublished - 14 Mar 2007
Externally publishedYes

Fingerprint

Molecular crystals
shear strain
Shear strain
Energy gap
slip
electronics
Crystals
crystals
Crystalline materials
Strain relaxation
Chemical reactivity
Detonation
Metallizing
Electronic properties
Stretching
Structural properties
Optical properties
detonation
Molecules
1,1-diamino-2,2-dinitroethylene

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

@article{f2606a51a64140a28c5488355d0ce996,
title = "Shear-strain-induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2-dinitroethylene: Slip-plane flow and band gap relaxation",
abstract = "First-principles calculations of the structural and electronic properties of the deformed molecular crystal 1,1-diamino-2,2-dinitroethylene (FOX-7) under shear-strain loading are presented. The reaction of the crystal to applied shear-strain loading is found to be highly anisotropic. When the external loading is removed, the relaxation of the system is mainly defined by stretching, bending, and rotations of the N O2 groups of neighboring molecules from the two adjacent zigzag-shaped crystalline planes that were initially shifted. In general, the deformed molecular crystal relaxes to its initial, ideal crystalline FOX-7 structure. However, different planes remain shifted relatively to each other on vectors, which are typically incommensurated with any translational vector of the ideal crystal. This fact makes an existence of ideal crystals of this material quite problematic. We also found that no metallization occurs under shear-strain loading. We suggest that the considered mechanisms of the shear-strain relaxation of the structural and electronic degrees of freedom are typical for layered anisotropic molecular crystals, and that they should significantly affect their chemical reactivity, conductivity, optical properties, and initiation of detonation in energetic materials.",
author = "Kuklja, {Maija M.} and Sergey Rashkeev",
year = "2007",
month = "3",
day = "14",
doi = "10.1103/PhysRevB.75.104111",
language = "English",
volume = "75",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "10",

}

TY - JOUR

T1 - Shear-strain-induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2-dinitroethylene

T2 - Slip-plane flow and band gap relaxation

AU - Kuklja, Maija M.

AU - Rashkeev, Sergey

PY - 2007/3/14

Y1 - 2007/3/14

N2 - First-principles calculations of the structural and electronic properties of the deformed molecular crystal 1,1-diamino-2,2-dinitroethylene (FOX-7) under shear-strain loading are presented. The reaction of the crystal to applied shear-strain loading is found to be highly anisotropic. When the external loading is removed, the relaxation of the system is mainly defined by stretching, bending, and rotations of the N O2 groups of neighboring molecules from the two adjacent zigzag-shaped crystalline planes that were initially shifted. In general, the deformed molecular crystal relaxes to its initial, ideal crystalline FOX-7 structure. However, different planes remain shifted relatively to each other on vectors, which are typically incommensurated with any translational vector of the ideal crystal. This fact makes an existence of ideal crystals of this material quite problematic. We also found that no metallization occurs under shear-strain loading. We suggest that the considered mechanisms of the shear-strain relaxation of the structural and electronic degrees of freedom are typical for layered anisotropic molecular crystals, and that they should significantly affect their chemical reactivity, conductivity, optical properties, and initiation of detonation in energetic materials.

AB - First-principles calculations of the structural and electronic properties of the deformed molecular crystal 1,1-diamino-2,2-dinitroethylene (FOX-7) under shear-strain loading are presented. The reaction of the crystal to applied shear-strain loading is found to be highly anisotropic. When the external loading is removed, the relaxation of the system is mainly defined by stretching, bending, and rotations of the N O2 groups of neighboring molecules from the two adjacent zigzag-shaped crystalline planes that were initially shifted. In general, the deformed molecular crystal relaxes to its initial, ideal crystalline FOX-7 structure. However, different planes remain shifted relatively to each other on vectors, which are typically incommensurated with any translational vector of the ideal crystal. This fact makes an existence of ideal crystals of this material quite problematic. We also found that no metallization occurs under shear-strain loading. We suggest that the considered mechanisms of the shear-strain relaxation of the structural and electronic degrees of freedom are typical for layered anisotropic molecular crystals, and that they should significantly affect their chemical reactivity, conductivity, optical properties, and initiation of detonation in energetic materials.

UR - http://www.scopus.com/inward/record.url?scp=33947232619&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33947232619&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.75.104111

DO - 10.1103/PhysRevB.75.104111

M3 - Article

AN - SCOPUS:33947232619

VL - 75

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 10

M1 - 104111

ER -