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April 2021

Can we Predict Plastic and Elastic Properties of Monocrystalline Materials? Now we Can.

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University of Central Florida and South Ural State University researchers led by Professors Artem Masunov and Ekaterina Bartashevich developed a novel methodology for computational predictions of the mechanical properties for single crystals.

Many organic compounds form two or more solid phases that differ only in the packing of molecules in the unit cell. These phases are known as polymorphs and can have dissimilar physical properties.Therefore, there is the need to develop a methodology that can discern various polymorphs. In this regard, University of Central Florida and South Ural State University researchers led by Professors Artem Masunov and Ekaterina Bartashevich developed a novel methodology for computational predictions of the mechanical properties for single crystals. The proposed methodology was based on constrained optimization using dispersion-corrected density functional theory level, and can be dubbed the virtual tensile test. Their work is currently published in the research journal, Crystal Growth & Design.
Read complete article at Advances In Engineering [here]