Effect of bromine deficiency on large elastic moduli of alpha-phase diisopropyl ammonium bromide (α-DIPAB) molecular crystals

Ahmad Alsaad (), Nabil Alaqtash, Ali Al Kadhim, Renat F. Sabirianov, Ahmad Ahmad, Issam A. Qattan and Mohammad-Ali H. Al-Akhras
Additional contact information
Ahmad Alsaad: Jordan University of Science and Technology
Nabil Alaqtash: The Hashemite University
Ali Al Kadhim: University of Nebraska at Omaha
Renat F. Sabirianov: University of Nebraska at Omaha
Ahmad Ahmad: Jordan University of Science and Technology
Issam A. Qattan: Khalifa University of Science and Technology
Mohammad-Ali H. Al-Akhras: Jordan University of Science and Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 1, 1-8

Abstract: Abstract Elastic stiffness moduli were studied using dispersion-corrected density functional theory. The elastic stiffness moduli of α-DIPAB molecular crystals are found to be strongly anisotropic, with exceptionally high values of ~55 GPa. The magnitude of elastic stiffness modulus is strongly correlated with the relative orientation between the underlying hydrogen-bonding networks of DIPA molecules (“stitched” together by Br ions). These values of elastic stiffness modulus are remarkably high and suggest the design of hydrogen bond networks as a route for rational design of ultra-stiff molecular solids. Furthermore, Young’s modulus of α-DIPAB was found to attain extremely large value of as large as 50 GPa along certain crystallographic directions, while Br-deficient DIPAB has reduced Young’s modulus ( ~18 GPa). Anisotropy of Young’s modulus in α-DIPAB is very large with values below 40% of its maximum along specific spatial directions (and even lower in Br-deficient crystals). α-DIPAB and Br-deficient DIPAB show very different directionality of Young’s modulus due to the change in H-Br bond network upon Br deficiency. Additionally, Poisson’s ratio is strongly anisotropic as well with values ranging between a maximum of 0.4 for certain crystallographic directions and about 0.25 for other directions indicating the directionality of bonding in α-DIPAB. DIPAB systems are brittle based on the ratio between bulk and sheer elastic constants. Thus, DIPAB should be used as an element of composite materials to be used in thin-film flexible electronic application. Graphical abstract

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2020
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2019-100258-y Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:93:y:2020:i:1:d:10.1140_epjb_e2019-100258-y

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2019-100258-y

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().