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Lattice dynamics, thermodynamics and elastic properties of monoclinic Li.sub.2CO.sub.3 from density functional theory.(Report)

To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.actamat.2012.06.006 Byline: Shun-Li Shang (a), Louis G. Hector (b), Siqi Shi (c), Yue Qi (b), Yi Wang (a), Zi-Kiu Liu (a) Keywords: Li.sub.2CO.sub.3; Phonon; Thermodynamics; Elasticity; First-principles calcul... Full description

Journal Title: Acta Materialia August, 2012, Vol.60(13-14), p.5204(13)
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: Cengage Learning, Inc.
ID: ISSN: 1359-6454
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recordid: gale_ofa298652529
title: Lattice dynamics, thermodynamics and elastic properties of monoclinic Li.sub.2CO.sub.3 from density functional theory.(Report)
format: Article
creator:
  • Shang, Shun - Li
  • Hector, Louis G.
  • Shi, Siqi
  • Qi, Yue
  • Wang, Yi
  • Liu, Zi - Kiu
subjects:
  • Electrolytes -- Analysis
  • Thermodynamics -- Analysis
  • Universities And Colleges -- Analysis
ispartof: Acta Materialia, August, 2012, Vol.60(13-14), p.5204(13)
description: To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.actamat.2012.06.006 Byline: Shun-Li Shang (a), Louis G. Hector (b), Siqi Shi (c), Yue Qi (b), Yi Wang (a), Zi-Kiu Liu (a) Keywords: Li.sub.2CO.sub.3; Phonon; Thermodynamics; Elasticity; First-principles calculations Abstract: Monoclinic Li.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.3 nor its high-temperature hexagonal phase exhibits either elastic or vibrational instabilities. Author Affiliation: (a) Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA (b) Chemical Sciences and Materials Systems Laboratory, General Motors Research and Development Center, Warren, MI 48090, USA (c) School of Engineering, Brown University, Providence, RI 02912, USA Article History: Received 25 April 2012; Accepted 4 June 2012
language: English
source: Cengage Learning, Inc.
identifier: ISSN: 1359-6454
fulltext: fulltext
issn:
  • 1359-6454
  • 13596454
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titleLattice dynamics, thermodynamics and elastic properties of monoclinic Li.sub.2CO.sub.3 from density functional theory.(Report)
creatorShang, Shun - Li ; Hector, Louis G. ; Shi, Siqi ; Qi, Yue ; Wang, Yi ; Liu, Zi - Kiu
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identifierISSN: 1359-6454
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descriptionTo link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.actamat.2012.06.006 Byline: Shun-Li Shang (a), Louis G. Hector (b), Siqi Shi (c), Yue Qi (b), Yi Wang (a), Zi-Kiu Liu (a) Keywords: Li.sub.2CO.sub.3; Phonon; Thermodynamics; Elasticity; First-principles calculations Abstract: Monoclinic Li.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.3 nor its high-temperature hexagonal phase exhibits either elastic or vibrational instabilities. Author Affiliation: (a) Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA (b) Chemical Sciences and Materials Systems Laboratory, General Motors Research and Development Center, Warren, MI 48090, USA (c) School of Engineering, Brown University, Providence, RI 02912, USA Article History: Received 25 April 2012; Accepted 4 June 2012
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titleLattice dynamics, thermodynamics and elastic properties of monoclinic Li.sub.2CO.sub.3 from density functional theory.(Report)
descriptionTo link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.actamat.2012.06.006 Byline: Shun-Li Shang (a), Louis G. Hector (b), Siqi Shi (c), Yue Qi (b), Yi Wang (a), Zi-Kiu Liu (a) Keywords: Li.sub.2CO.sub.3; Phonon; Thermodynamics; Elasticity; First-principles calculations Abstract: Monoclinic Li.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.3 nor its high-temperature hexagonal phase exhibits either elastic or vibrational instabilities. Author Affiliation: (a) Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA (b) Chemical Sciences and Materials Systems Laboratory, General Motors Research and Development Center, Warren, MI 48090, USA (c) School of Engineering, Brown University, Providence, RI 02912, USA Article History: Received 25 April 2012; Accepted 4 June 2012
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abstractTo link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.actamat.2012.06.006 Byline: Shun-Li Shang (a), Louis G. Hector (b), Siqi Shi (c), Yue Qi (b), Yi Wang (a), Zi-Kiu Liu (a) Keywords: Li.sub.2CO.sub.3; Phonon; Thermodynamics; Elasticity; First-principles calculations Abstract: Monoclinic Li.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.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.sub.2CO.sub.3 nor its high-temperature hexagonal phase exhibits either elastic or vibrational instabilities. Author Affiliation: (a) Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA (b) Chemical Sciences and Materials Systems Laboratory, General Motors Research and Development Center, Warren, MI 48090, USA (c) School of Engineering, Brown University, Providence, RI 02912, USA Article History: Received 25 April 2012; Accepted 4 June 2012
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