期刊
CRYSTAL GROWTH & DESIGN
卷 20, 期 9, 页码 6093-6100出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.0c00798
关键词
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资金
- RFBR [20-03-00240]
- Ministry of Science and High Education of Russian Federation [FENU-2020-0019, 02.A03.21.0011]
- National Energy Research Scientific Computing Center (NERSC)
- University of Central Florida Advanced Research Computing Center
- TORNADO supercomputer of South Ural State University
We report on the development of a novel methodology for computational predictions of the mechanical properties for single crystals. This methodology is based on constrained optimization using dispersion-corrected density functional theory level, and can be dubbed the virtual tensile test. The approach was validated on the example of 4-bromophenyl 4-bromobenzoate, an organic compound known to form three polymorphs with different mechanical characteristics. Each one of these polymorphic crystal structures was stretched stepwise along each crystallographic axis, while the remaining lattice parameters and atomic coordinates were relaxed. The geometrical properties of halogen bonds and the other noncovalent interactions were monitored at each step to understand the nature of mechanical response. The unit cell volumes and lattice energies were plotted as functions of the stretching parameter, and these curves were analyzed in terms of mechanical properties of the brittle, plastic, and elastic polymorphs.
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