Lattice dynamics, thermodynamics and elastic properties of monoclinic Li 2CO 3 from density functional theory

Shun Li Shang, Louis G. Hector, Siqi Shi, Yue Qi, Yi Wang, Zi Kiu Liu

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60 Scopus citations


Monoclinic Li 2CO 3 has been identified as a critical component of the solid electrolyte interphase (SEI), a passivating film that forms on Li-ion battery anode surfaces. Here, lattice dynamics, finite temperature thermodynamics and the elastic properties of monoclinic Li 2CO 3 are examined with density functional theory (DFT) and various exchange-correlation functionals. To account for LO-TO splittings in phonon dispersion relations of Li 2CO 3, which is a polar compound, a mixed-space phonon approach is employed. Bond strengths between atoms are quantitatively explored with phonon force constants. Temperature variations of the entropy, enthalpy, isobaric heat capacity and linear (average) thermal expansion are computed using the quasiharmonic approach. The single-crystal elasticity tensor components along with polycrystalline bulk, shear and Young's moduli are computed with a least-squares approach based upon the stress tensor computed from DFT. Computed thermodynamic properties as well as structural and elastic properties of the monoclinic Li 2CO 3 are in close accord with available theoretical and experimental data. In contrast to a recent DFT study, however, computed vibrational spectra suggest that neither the monoclinic Li 2CO 3 nor its high-temperature hexagonal phase exhibits either elastic or vibrational instabilities.

Original languageEnglish (US)
Pages (from-to)5204-5216
Number of pages13
JournalActa Materialia
Issue number13-14
StatePublished - Aug 2012

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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