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Title: Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal–Organic Framework

Abstract

Here, we report the first experimental study into the thermomechanical and viscoelastic properties of a metal–organic framework (MOF) material. Nanoindentations show a decrease in the Young’s modulus, consistent with classical molecular dynamics simulations, and hardness of HKUST-1 with increasing temperature over the 25–100 °C range. Variable-temperature dynamic mechanical analysis reveals significant creep behavior, with a reduction of 56% and 88% of the hardness over 10 min at 25 and 100 °C, respectively. This result suggests that, despite the increased density that results from increasing temperature in the negative thermal expansion MOF, the thermally induced softening due to vibrational and entropic contributions plays a more dominant role in dictating the material’s temperature-dependent mechanical behavior.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [1];  [2]; ORCiD logo [2]
  1. Univ. of Amsterdam (Netherlands). Van‘t Hoff Inst. for Molecular Sciences (HIMS)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  3. Univ. of Cambridge (United Kingdom). Dept. of Materials Science and Metallurgy
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1464192
Report Number(s):
SAND-2018-7644J
Journal ID: ISSN 1944-8244; 665803
Grant/Contract Number:  
AC04-94AL85000; NA0003525; UvA385
Resource Type:
Accepted Manuscript
Journal Name:
ACS Applied Materials and Interfaces
Additional Journal Information:
Journal Volume: 10; Journal Issue: 25; Journal ID: ISSN 1944-8244
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; dynamic mechanical analysis; elasticity; HKUST-1; mechanical properties; metal−organic frameworks; molecular dynamics; nanoindentations; negative thermal expansion

Citation Formats

Heinen, Jurn, Ready, Austin D., Bennett, Thomas D., Dubbeldam, David, Friddle, Raymond W., and Burtch, Nicholas C. Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal–Organic Framework. United States: N. p., 2018. Web. doi:10.1021/acsami.8b06604.
Heinen, Jurn, Ready, Austin D., Bennett, Thomas D., Dubbeldam, David, Friddle, Raymond W., & Burtch, Nicholas C. Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal–Organic Framework. United States. doi:10.1021/acsami.8b06604.
Heinen, Jurn, Ready, Austin D., Bennett, Thomas D., Dubbeldam, David, Friddle, Raymond W., and Burtch, Nicholas C. Tue . "Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal–Organic Framework". United States. doi:10.1021/acsami.8b06604. https://www.osti.gov/servlets/purl/1464192.
@article{osti_1464192,
title = {Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal–Organic Framework},
author = {Heinen, Jurn and Ready, Austin D. and Bennett, Thomas D. and Dubbeldam, David and Friddle, Raymond W. and Burtch, Nicholas C.},
abstractNote = {Here, we report the first experimental study into the thermomechanical and viscoelastic properties of a metal–organic framework (MOF) material. Nanoindentations show a decrease in the Young’s modulus, consistent with classical molecular dynamics simulations, and hardness of HKUST-1 with increasing temperature over the 25–100 °C range. Variable-temperature dynamic mechanical analysis reveals significant creep behavior, with a reduction of 56% and 88% of the hardness over 10 min at 25 and 100 °C, respectively. This result suggests that, despite the increased density that results from increasing temperature in the negative thermal expansion MOF, the thermally induced softening due to vibrational and entropic contributions plays a more dominant role in dictating the material’s temperature-dependent mechanical behavior.},
doi = {10.1021/acsami.8b06604},
journal = {ACS Applied Materials and Interfaces},
number = 25,
volume = 10,
place = {United States},
year = {2018},
month = {6}
}

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Figures / Tables:

Figure 1 Figure 1: (a) Building units of HKUST-1 and ball-and-stick model of the unit cell along the (100) direction. Optical images of a (b) preactivated and (c) in situ activated HKUST-1 crystal facet with residual indents. (d) AFM images of representative residual indents (scan size: 10 X 10 μm).

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Works referencing / citing this record:

Metal–Organic Frameworks in Modern Physics: Highlights and Perspectives
journal, July 2019

  • Mezenov, Yuri A.; Krasilin, Andrei A.; Dzyuba, Vladimir P.
  • Advanced Science, Vol. 6, Issue 17
  • DOI: 10.1002/advs.201900506

Metal–Organic Frameworks in Modern Physics: Highlights and Perspectives
journal, July 2019

  • Mezenov, Yuri A.; Krasilin, Andrei A.; Dzyuba, Vladimir P.
  • Advanced Science, Vol. 6, Issue 17
  • DOI: 10.1002/advs.201900506

Strategies for Overcoming Defects of HKUST‐1 and Its Relevant Applications
journal, April 2019

  • Wang, Tianyi; Zhu, Haolin; Zeng, Qun
  • Advanced Materials Interfaces, Vol. 6, Issue 13
  • DOI: 10.1002/admi.201900423

Mechanical properties of metal–organic frameworks
journal, January 2019

  • Redfern, Louis R.; Farha, Omar K.
  • Chemical Science, Vol. 10, Issue 46
  • DOI: 10.1039/c9sc04249k

Assessing negative thermal expansion in mesoporous metal–organic frameworks by molecular simulation
journal, January 2019

  • Evans, Jack D.; Dürholt, Johannes P.; Kaskel, Stefan
  • Journal of Materials Chemistry A, Vol. 7, Issue 41
  • DOI: 10.1039/c9ta06644f