English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Dispersion-corrected density functional theory calculations of the generalised stacking fault energy surface of the (101) plane in monoclinic  β -cyclotetramethylene tetranitramine ( β -HMX) indicate that a stacking fault with an energy of approximately 130 mJ/mat the translation vectoris metastable. Using the energy of the metastable stacking fault and anisotropic linear elasticity theory, we have evaluated whether dislocations with total Burgers vectors,andwill split into partial dislocations on. Our results suggest that it is not favourable for thescrew dislocation to split intopartials but that the edge dislocation will split into partials separated by a narrow, 19.8 Å, stacking fault. Both screw and edgedislocations are predicted to split into two partials with splitting distances of about 28.7 and 43.4 Å, respectively. The screw and edgedislocation are also predicted to split into partials, with equilibrium distances of 16.3 and 43.2 Å, respectively. These results are consistent with recent analyses of Knoop indentation experiments in which theslip system is inactive whereasdislocations are glissile. Since twinning is an important deformation mechanism in  β -HMX, dispersion-corrected density functional theory calculations have also been used to compute the energy of thetwin boundary, for which we report a value of 163 mJ/m.

Structure and properties of dislocations and the twin boundary on (101) in β -cyclotetramethylene tetranitramine