PMID- 30371698
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20181211
LR  - 20181211
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 20
IP  - 46
DP  - 2018 Nov 28
TI  - Deformation behavior of an amorphous zeolitic imidazolate framework - from a 
      supersoft material to a complex organometallic alloy.
PG  - 29001-29011
LID - 10.1039/c8cp05610b [doi]
AB  - Zeolitic imidazolate frameworks (ZIFs)-a subset of metal-organic frameworks 
      (MOFs)-have recently attracted immense attention. Many crystalline ZIFs (c-ZIFs) 
      have highly porous zeolite structures that are ideal for molecular encapsulation. 
      Recently emerging non-crystalline or amorphous ZIFs (a-ZIFs) with a similar 
      short-range order are of interest because they can be converted from c-ZIFs for 
      large-scale production. Here, we present a computational study of the deformation 
      behavior of a unique a-ZIF model by simulating step-wise compression and 
      expansion with strains between -0.389 and +0.376. An insulator-to-metal 
      transition is observed at 51 GPa leading to a multicomponent light amorphous 
      alloy of only 3.68 g (cm)-3. A high-density amorphous-to-amorphous phase 
      transition is observed due to the sudden formation of N-N bond pairs. The 
      systematic expansion of the a-ZIF retains the framework softness until it 
      fractures at high strain. Based on the expansion data, we propose an empirical 
      formula for super-soft materials, which is in line with available experimental 
      data.
FAU - Adhikari, Puja
AU  - Adhikari P
AD  - Department of Physics and Astronomy, University of Missouri - Kansas City, Kansas 
      City, Missouri 64110, USA. chingw@umkc.edu.
FAU - Li, Neng
AU  - Li N
FAU - Rulis, Paul
AU  - Rulis P
FAU - Ching, Wai-Yim
AU  - Ching WY
LA  - eng
PT  - Journal Article
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
EDAT- 2018/10/30 06:00
MHDA- 2018/10/30 06:01
CRDT- 2018/10/30 06:00
PHST- 2018/10/30 06:00 [pubmed]
PHST- 2018/10/30 06:01 [medline]
PHST- 2018/10/30 06:00 [entrez]
AID - 10.1039/c8cp05610b [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2018 Nov 28;20(46):29001-29011. doi: 10.1039/c8cp05610b.