From Trigonal to Cubic LiVO2: A High-Energy Phase Transition Towards Disordered Rock Salt Materials

Johann Chable*, Christian Baur, Jinhyun Chang, Sebastian Wenzel, Juan Maria García Lastra, Tejs Vegge

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Facile and reversible insertion and extraction of Li+ was recently demonstrated to be possible with a new cation-disordered rock salt (DRS) LiVO2 compound (Space Group (SG): Fm3 ̅m). Further structural analyses describing the links between the well-known layered trigonal structure of LiVO2 (space group:R3 ̅m) and DRS LiVO2 synthesized by mechanical ball milling are presented. Optimized Rietveld refinements of the X-ray diffraction patterns confirm the formation of LiVO2 in disordered rock salt phase. We observed the phase transition from the trigonal to cubic structure and the evolution of cell parameters during the ball-milling process using ex situ X-ray diffraction. The reverse phase transition from cubic to trigonal structure is achieved via thermal treatment, which was confirmed via differential scanning calorimetry and in situ X-ray diffraction experiments. The phase transition to trigonal structure suggests the metastability of the cubic structure. An exhaustive computational analysis based on a cluster expansion model trained by density functional theory calculations is conducted to confirm the metastability. The presented methods and results show that different (meta-)stable phases can be achieved depending on the synthesis method, which is an important aspect to consider in investigating the properties of the new DRS cathode materials for Li-ion batteries.
Original languageEnglish
JournalJournal of Physical Chemistry C
Volume124
Issue number3
Pages (from-to)2229-2237
ISSN1932-7447
DOIs
Publication statusPublished - 2020

Cite this

@article{20e1b7b23e5f42b8a5221081f362a000,
title = "From Trigonal to Cubic LiVO2: A High-Energy Phase Transition Towards Disordered Rock Salt Materials",
abstract = "Facile and reversible insertion and extraction of Li+ was recently demonstrated to be possible with a new cation-disordered rock salt (DRS) LiVO2 compound (Space Group (SG): Fm3 ̅m). Further structural analyses describing the links between the well-known layered trigonal structure of LiVO2 (space group:R3 ̅m) and DRS LiVO2 synthesized by mechanical ball milling are presented. Optimized Rietveld refinements of the X-ray diffraction patterns confirm the formation of LiVO2 in disordered rock salt phase. We observed the phase transition from the trigonal to cubic structure and the evolution of cell parameters during the ball-milling process using ex situ X-ray diffraction. The reverse phase transition from cubic to trigonal structure is achieved via thermal treatment, which was confirmed via differential scanning calorimetry and in situ X-ray diffraction experiments. The phase transition to trigonal structure suggests the metastability of the cubic structure. An exhaustive computational analysis based on a cluster expansion model trained by density functional theory calculations is conducted to confirm the metastability. The presented methods and results show that different (meta-)stable phases can be achieved depending on the synthesis method, which is an important aspect to consider in investigating the properties of the new DRS cathode materials for Li-ion batteries.",
author = "Johann Chable and Christian Baur and Jinhyun Chang and Sebastian Wenzel and {Garc{\'i}a Lastra}, {Juan Maria} and Tejs Vegge",
year = "2020",
doi = "10.1021/acs.jpcc.9b11235",
language = "English",
volume = "124",
pages = "2229--2237",
journal = "The Journal of Physical Chemistry Part C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "3",

}

From Trigonal to Cubic LiVO2: A High-Energy Phase Transition Towards Disordered Rock Salt Materials. / Chable, Johann; Baur, Christian; Chang, Jinhyun; Wenzel, Sebastian; García Lastra, Juan Maria; Vegge, Tejs.

In: Journal of Physical Chemistry C, Vol. 124, No. 3, 2020, p. 2229-2237.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - From Trigonal to Cubic LiVO2: A High-Energy Phase Transition Towards Disordered Rock Salt Materials

AU - Chable, Johann

AU - Baur, Christian

AU - Chang, Jinhyun

AU - Wenzel, Sebastian

AU - García Lastra, Juan Maria

AU - Vegge, Tejs

PY - 2020

Y1 - 2020

N2 - Facile and reversible insertion and extraction of Li+ was recently demonstrated to be possible with a new cation-disordered rock salt (DRS) LiVO2 compound (Space Group (SG): Fm3 ̅m). Further structural analyses describing the links between the well-known layered trigonal structure of LiVO2 (space group:R3 ̅m) and DRS LiVO2 synthesized by mechanical ball milling are presented. Optimized Rietveld refinements of the X-ray diffraction patterns confirm the formation of LiVO2 in disordered rock salt phase. We observed the phase transition from the trigonal to cubic structure and the evolution of cell parameters during the ball-milling process using ex situ X-ray diffraction. The reverse phase transition from cubic to trigonal structure is achieved via thermal treatment, which was confirmed via differential scanning calorimetry and in situ X-ray diffraction experiments. The phase transition to trigonal structure suggests the metastability of the cubic structure. An exhaustive computational analysis based on a cluster expansion model trained by density functional theory calculations is conducted to confirm the metastability. The presented methods and results show that different (meta-)stable phases can be achieved depending on the synthesis method, which is an important aspect to consider in investigating the properties of the new DRS cathode materials for Li-ion batteries.

AB - Facile and reversible insertion and extraction of Li+ was recently demonstrated to be possible with a new cation-disordered rock salt (DRS) LiVO2 compound (Space Group (SG): Fm3 ̅m). Further structural analyses describing the links between the well-known layered trigonal structure of LiVO2 (space group:R3 ̅m) and DRS LiVO2 synthesized by mechanical ball milling are presented. Optimized Rietveld refinements of the X-ray diffraction patterns confirm the formation of LiVO2 in disordered rock salt phase. We observed the phase transition from the trigonal to cubic structure and the evolution of cell parameters during the ball-milling process using ex situ X-ray diffraction. The reverse phase transition from cubic to trigonal structure is achieved via thermal treatment, which was confirmed via differential scanning calorimetry and in situ X-ray diffraction experiments. The phase transition to trigonal structure suggests the metastability of the cubic structure. An exhaustive computational analysis based on a cluster expansion model trained by density functional theory calculations is conducted to confirm the metastability. The presented methods and results show that different (meta-)stable phases can be achieved depending on the synthesis method, which is an important aspect to consider in investigating the properties of the new DRS cathode materials for Li-ion batteries.

U2 - 10.1021/acs.jpcc.9b11235

DO - 10.1021/acs.jpcc.9b11235

M3 - Journal article

VL - 124

SP - 2229

EP - 2237

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

SN - 1932-7447

IS - 3

ER -