The measure can be used to examine materials databases to identify next-generation flexible materials, the team said.
They carried out an in-depth analysis of the mechanisms underlying the flexibility of metal-organic framework (MOF) crystals, such as carbon dioxide, and store them, as well as acting as filters for the purification of crude oil.
The team attributed the flexibility to large structural rearrangements associated with soft and hard vibrations within a crystal that are strongly coupled to stress fields.
The analysis opens the doors to innovative materials with diverse applications in various industries, the researchers said.
MOFs derive their capacity from the presence of nanopores, which improves their surface areas and, in turn, makes them suitable for absorbing and storing gases. However, limited stability and mechanical weakness have hampered its broader applications, which was addressed by the new measure.
The new findings, published in the journal Physical Review B, present groundbreaking insights into the origin of mechanical flexibility. Historically, flexibility in crystals has been evaluated in terms of a parameter called elastic modulus resistance to strain-induced deformation, but instead, the study "proposes a unique theoretical measure based on the fractional release of stress or strain." "elastic". energy through internal structural rearrangements under symmetry constraints".
Using theoretical calculations, the team examined the flexibility of four different systems with different elastic and chemical stiffnesses. The results showed that "flexibility arises from large structural rearrangements associated with soft and hard vibrations within a crystal that is strongly coupled to stress fields."
The new flexibility measure is also set to revolutionize materials science, especially in the context of MOFs. “This theoretical framework allows the selection of thousands of materials in databases, providing a cost-effective and efficient way to identify potential candidates for experimental testing. The design of ultra-flexible crystals becomes more feasible and offers a practical solution to the challenges posed by traditional experimental methods," said Professor Umesh V. Waghmare of Theoretical Sciences Unit of JNCASR.
The potential applications of this research extend beyond the realm of physics, opening doors to innovative materials with diverse applications in various industries, the team said.
They carried out an in-depth analysis of the mechanisms underlying the flexibility of metal-organic framework (MOF) crystals, such as carbon dioxide, and store them, as well as acting as filters for the purification of crude oil.
The team attributed the flexibility to large structural rearrangements associated with soft and hard vibrations within a crystal that are strongly coupled to stress fields.
The analysis opens the doors to innovative materials with diverse applications in various industries, the researchers said.
MOFs derive their capacity from the presence of nanopores, which improves their surface areas and, in turn, makes them suitable for absorbing and storing gases. However, limited stability and mechanical weakness have hampered its broader applications, which was addressed by the new measure.
The new findings, published in the journal Physical Review B, present groundbreaking insights into the origin of mechanical flexibility. Historically, flexibility in crystals has been evaluated in terms of a parameter called elastic modulus resistance to strain-induced deformation, but instead, the study "proposes a unique theoretical measure based on the fractional release of stress or strain." "elastic". energy through internal structural rearrangements under symmetry constraints".
Using theoretical calculations, the team examined the flexibility of four different systems with different elastic and chemical stiffnesses. The results showed that "flexibility arises from large structural rearrangements associated with soft and hard vibrations within a crystal that is strongly coupled to stress fields."
The new flexibility measure is also set to revolutionize materials science, especially in the context of MOFs. “This theoretical framework allows the selection of thousands of materials in databases, providing a cost-effective and efficient way to identify potential candidates for experimental testing. The design of ultra-flexible crystals becomes more feasible and offers a practical solution to the challenges posed by traditional experimental methods," said Professor Umesh V. Waghmare of Theoretical Sciences Unit of JNCASR.
The potential applications of this research extend beyond the realm of physics, opening doors to innovative materials with diverse applications in various industries, the team said.
