JNCASR scientists propose a new measure of flexibility for crystals
A team of scientists from Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) have recently introduced a novel quantitative measure of mechanical flexibility for crystals that can be used to screen materials databases to identify next-generation flexible materials.
According to the Department of Science and Technology the researchers have carried out an in-depth analysis of the mechanisms underlying the flexibility of crystals of Metal-organic frameworks (MOFs) and attributed the flexibility to large structural rearrangements associated with soft and hard vibrations within a crystal that strongly couples to strain fields.
“The analysis opens doors to innovative materials with diverse applications in various industries,” the department said.
MOFs are a large class of crystalline materials which possess the remarkable ability to absorb gases, such as carbon dioxide, and store them as well as act as filters for crude oil purification. MOFs derive their ability from the presence of nanopores, enhancing their surface areas that, in turn, make them adept at absorbing and storing gases.
However, limited stability and mechanical weakness have hindered their broader applications.
Professor Umesh V. Waghmare from the Theoretical Sciences Unit at JNCASR and his team have addressed this issue.
“The team’s research thus goes beyond traditional approaches by providing an in-depth understanding of the mechanisms underlying a crystal’s flexibility. Unlike previous studies that primarily focused on elastic properties, this work establishes flexibility as an intrinsic property of crystals, independent of their specific shape or form,” the department added.
The newfound measure of flexibility is poised to revolutionise materials science, especially in the context of MOFs.
“This theoretical framework enables the screening of thousands of materials in databases, providing a cost-effective and efficient way to identify potential candidates for experimental testing. The design of ultraflexible crystals becomes more achievable, offering a practical solution to the challenges posed by traditional experimental methods,” Prof. Waghmare said.
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