Algebraic topology in India

Mukherjee, Goutam; Sankaran, Parameswaran

doi:10.1007/s13226-019-0350-7

Cited by 1 publication

(1 citation statement)

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“…Crystal structures an all-optical noncontact method suitable for much smaller samples.F or example,I STS measurements have been performed on polished thin slabs 600-800 mmt hick for the explosives PETN and RDX, [27] enabling acritical comparison with previous ultrasonic,RUS and Brillouin scattering results, and this comparison is discussed in detail in Section 5.14. Less commonly,e lastic tensors have also been obtained from the thermal diffuse scattering of X-rays, [28][29][30][31][32][33] and from inelastic neutron scattering. [34] With only afew exceptions, [ * ] experimentally determined elastic tensors for molecular crystals are typically obtained at ambient temperature.I nc ontrast, computational results for elastic tensors typically refer to 0K,a nd are devoid of zeropoint and thermal effects.This means that the effectiveness of their use in the absence of experimental measurements relies on amodest temperature dependence of the elastic constants between 0K and room temperature (RT).…”

Section: Introductionmentioning

confidence: 99%

Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors

et al. 2021

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This review presents a critical and comprehensive overview of current experimental measurements of complete elastic constant tensors for molecular crystals. For a large fraction of these molecular crystals, detailed comparisons are made with elastic tensors obtained using the corrected small basis set Hartree–Fock method S‐HF‐3c, and these are shown to be competitive with many of those obtained from more sophisticated density functional theory plus dispersion (DFT‐D) approaches. These detailed comparisons between S‐HF‐3c, experimental and DFT‐D computed tensors make use of a novel rotation‐invariant spherical harmonic description of the Young's modulus, and identify outliers among sets of independent experimental results. The result is a curated database of experimental elastic tensors for molecular crystals, which we hope will stimulate more extensive use of elastic tensor information—experimental and computational—in studies aimed at correlating mechanical properties of molecular crystals with their underlying crystal structure.

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