Structural phase transition in perovskite metal–formate frameworks: a Potts-type model with dipolar interactions

2016 ◽  
Vol 18 (27) ◽  
pp. 18528-18535 ◽  
Author(s):  
Mantas Šimėnas ◽  
Sergejus Balčiūnas ◽  
Mirosław Ma̧czka ◽  
Jūras Banys ◽  
Evaldas E. Tornau
Keyword(s):  
Phase Transition ◽  
Monte Carlo ◽  
Structural Phase ◽  
Metal Organic Frameworks ◽  
Monte Carlo Study ◽  
Type Model ◽  
Dipolar Interactions ◽  
Disorder Phase Transition ◽  
Metal Organic ◽  
Metal Formate

A Monte Carlo study of a statistical model describing the order–disorder phase transition in perovskite-based [(CH3)2NH2][M(HCOO)3] dense metal–organic frameworks.

scholarly journals Elastic Properties and Energy Loss Related to the Disorder–Order Ferroelectric Transitions in Multiferroic Metal–Organic Frameworks [NH4][Mg(HCOO)3] and [(CH3)2NH2][Mg(HCOO)3]

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 3125
Author(s):  
Zhiying Zhang ◽  
Hongliang Yu ◽  
Xin Shen ◽  
Lei Sun ◽  
Shumin Yue ◽  
...  
Keyword(s):  
Phase Transition ◽  
Energy Loss ◽  
Elastic Properties ◽  
Ferroelectric Phase ◽  
Loss Modulus ◽  
Structural Phase ◽  
Metal Organic Frameworks ◽  
First Order ◽  
Metal Organic ◽  
Elastic Anomalies

Elastic properties are important mechanical properties which are dependent on the structure, and the coupling of ferroelasticity with ferroelectricity and ferromagnetism is vital for the development of multiferroic metal–organic frameworks (MOFs). The elastic properties and energy loss related to the disorder–order ferroelectric transition in [NH4][Mg(HCOO)3] and [(CH3)2NH2][Mg(HCOO)3] were investigated using differential scanning calorimetry (DSC) and dynamic mechanical analysis (DMA). The DSC curves of [NH4][Mg(HCOO)3] and [(CH3)2NH2][Mg(HCOO)3] exhibited anomalies near 256 K and 264 K, respectively. The DMA results illustrated the minimum in the storage modulus and normalized storage modulus, and the maximum in the loss modulus, normalized loss modulus and loss factor near the ferroelectric transition temperatures of 256 K and 264 K, respectively. Much narrower peaks of loss modulus, normalized loss modulus and loss factor were observed in [(CH3)2NH2][Mg(HCOO)3] with the peak temperature independent of frequency, and the peak height was smaller at a higher frequency, indicating the features of first-order transition. Elastic anomalies and energy loss in [NH4][Mg(HCOO)3] near 256 K are due to the second-order paraelectric to ferroelectric phase transition triggered by the disorder–order transition of the ammonium cations and their displacement within the framework channels, accompanied by the structural phase transition from the non-polar hexagonal P6322 to polar hexagonal P63. Elastic anomalies and energy loss in [(CH3)2NH2][Mg(HCOO)3] near 264 K are due to the first-order paraelectric to ferroelectric phase transitions triggered by the disorder–order transitions of alkylammonium cations located in the framework cavities, accompanied by the structural phase transition from rhombohedral R3¯c to monoclinic Cc. The elastic anomalies in [NH4][Mg(HCOO)3] and [(CH3)2NH2][Mg(HCOO)3] showed strong coupling of ferroelasticity with ferroelectricity.

Carbon dioxide induced structural phase transition in metal–organic frameworks CPO-27

CrystEngComm ◽  
2020 ◽  
Vol 22 (26) ◽  
pp. 4353-4358
Author(s):  
Breogán Pato-Doldán ◽  
Mali H. Rosnes ◽  
Dmitry Chernyshov ◽  
Pascal D. C. Dietzel
Keyword(s):  
Phase Transition ◽  
Carbon Dioxide ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Metal Organic Frameworks ◽  
Honeycomb Structure ◽  
Metal Organic

The framework of CO2 saturated CPO-27 is deformed below 110 K into a superstructure of the original honeycomb structure.

MONTE CARLO STUDY ON THE STRUCTURAL PHASE TRANSITION IN GdMg ALLOY

2003 ◽  
Vol 14 (05) ◽  
pp. 613-620
Author(s):  
S. CHITRA ◽  
K. P. N. MURTHY ◽  
K. RAMACHANDRAN
Keyword(s):  
Phase Transition ◽  
Solid Solution ◽  
Monte Carlo ◽  
Structural Phase Transition ◽  
Cohesive Energy ◽  
Structural Phase ◽  
Monte Carlo Study ◽  
Experimental Results

The average cohesive energy of the GdMg solid solution for various composition from x=0.10 to 0.90 has been worked out by simulation at 300 K, using Monte Carlo (MC) technique and was found that at x=0.58 there is a structural phase transition. This is compared with the available experimental results and was discussed.

Multicanonical Monte Carlo study of a structural phase transition

1996 ◽  
Vol 34 (2) ◽  
pp. 91-96 ◽  
Author(s):  
G. R Smith ◽  
A. D Bruce
Keyword(s):  
Phase Transition ◽  
Monte Carlo ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Monte Carlo Study

Magnetic properties and magnetic phase transition in square-octagon lattice: Monte Carlo study

2021 ◽  
pp. 1-10
Author(s):  
A. Jabar ◽  
R. Masrour ◽  
M. Hamedoun ◽  
A. Benyoussef ◽  
A. Hourmatallah ◽  
...  
Keyword(s):  
Phase Transition ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Magnetic Phase Transition ◽  
Magnetic Phase ◽  
Monte Carlo Study ◽  
Lattice Monte Carlo

Monte Carlo Simulations Reveal New Design Principles for Efficient Nanoradiosensitizers Based on Nanoscale Metal–Organic Frameworks

2021 ◽  
pp. 2104249
Author(s):  
Ziwan Xu ◽  
Kaiyuan Ni ◽  
Jianming Mao ◽  
Taokun Luo ◽  
Wenbin Lin
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Metal Organic Frameworks ◽  
Design Principles ◽  
Metal Organic

Temperature-triggered order–disorder phase transition in molecular-ionic material N-butyldiethanolammonium picrate monohydrate

RSC Advances ◽  
2016 ◽  
Vol 6 (73) ◽  
pp. 69546-69550 ◽  
Author(s):  
Tariq Khan ◽  
Muhammad Adnan Asghar ◽  
Zhihua Sun ◽  
Chengmin Ji ◽  
Lina Li ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Dielectric Materials ◽  
Disorder Phase Transition ◽  
First Order ◽  
Oxygen Atoms

We report an organic–ionic material that undergoes a first-order structural phase transition, induced by order–disorder of oxygen atoms in picrate anion. This strategy offers a potential pathway to explore new switchable dielectric materials.

scholarly journals A Reversible Crystallinity-Preserving Phase Transition in Metal–Organic Frameworks: Discovery, Mechanistic Studies, and Potential Applications

2015 ◽  
Vol 137 (24) ◽  
pp. 7740-7746 ◽  
Author(s):  
Dahuan Liu ◽  
Tian-Fu Liu ◽  
Ying-Pin Chen ◽  
Lanfang Zou ◽  
Dawei Feng ◽  
...  
Keyword(s):  
Phase Transition ◽  
Metal Organic Frameworks ◽  
Mechanistic Studies ◽  
Potential Applications ◽  
Metal Organic

Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations

2014 ◽  
Vol 2 (7) ◽  
pp. 766-774 ◽  
Author(s):  
María C. Bernini ◽  
David Fairen-Jimenez ◽  
Marcelo Pasinetti ◽  
Antonio J. Ramirez-Pastor ◽  
Randall Q. Snurr
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Metal Organic Frameworks ◽  
Drug Carriers ◽  
Potential Drug ◽  
Metal Organic
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