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

Author

Listed:
  • 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)

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

Suggested Citation

  • Ahmad Alsaad & Nabil Alaqtash & Ali Al Kadhim & Renat F. Sabirianov & Ahmad Ahmad & Issam A. Qattan & Mohammad-Ali H. Al-Akhras, 2020. "Effect of bromine deficiency on large elastic moduli of alpha-phase diisopropyl ammonium bromide (α-DIPAB) molecular crystals," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 93(1), pages 1-8, January.
  • Handle: RePEc:spr:eurphb:v:93:y:2020:i:1:d:10.1140_epjb_e2019-100258-y
    DOI: 10.1140/epjb/e2019-100258-y
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    Computational Methods;

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