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Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory

Monoclinic Li CO 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 CO are examined with density f... Full description

Journal Title: Acta Materialia August 2012, Vol.60(13-14), pp.5204-5216
Main Author: Shang, Shun-Li
Other Authors: Hector, Louis G , Shi, Siqi , Qi, Yue , Wang, Yi , Liu, Zi-Kiu
Format: Electronic Article Electronic Article
Language: English
Subjects:
Quelle: ScienceDirect Journals (Elsevier)
ID: ISSN: 1359-6454 ; E-ISSN: 1873-2453 ; DOI: 10.1016/j.actamat.2012.06.006
Link: https://www.sciencedirect.com/science/article/pii/S1359645412003680
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recordid: elsevier_sdoi_10_1016_j_actamat_2012_06_006
title: Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory
format: Article
creator:
  • Shang, Shun-Li
  • Hector, Louis G
  • Shi, Siqi
  • Qi, Yue
  • Wang, Yi
  • Liu, Zi-Kiu
subjects:
  • Li2co3
  • Phonon
  • Thermodynamics
  • Elasticity
  • First-Principles Calculations
  • Engineering
ispartof: Acta Materialia, August 2012, Vol.60(13-14), pp.5204-5216
description: Monoclinic Li CO 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 CO are examined with density functional theory (DFT) and various exchange–correlation functionals. To account for LO-TO splittings in phonon dispersion relations of Li CO , 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...
language: eng
source: ScienceDirect Journals (Elsevier)
identifier: ISSN: 1359-6454 ; E-ISSN: 1873-2453 ; DOI: 10.1016/j.actamat.2012.06.006
fulltext: fulltext
issn:
  • 1359-6454
  • 13596454
  • 1873-2453
  • 18732453
url: Link


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titleLattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory
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subjectLi2co3 ; Phonon ; Thermodynamics ; Elasticity ; First-Principles Calculations ; Engineering
descriptionMonoclinic Li CO 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 CO are examined with density functional theory (DFT) and various exchange–correlation functionals. To account for LO-TO splittings in phonon dispersion relations of Li CO , 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...
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