Defect process and lithium diffusion in Li2TiO3

N. Kuganathan; A. Kordatos; M. E. Fitzpatrick; R. V. Vovk; A. Chroneos

doi:10.1016/j.ssi.2018.10.030

Defect process and lithium diffusion in Li₂TiO₃

N. Kuganathan
, A. Kordatos
, M. E. Fitzpatrick
, R. V. Vovk
, A. Chroneos

College of Engineering, Environment & Science

Research output: Contribution to journal › Article › peer-review

54 Citations (Scopus)

Abstract

Lithium metatitanate, Li₂TiO₃, is a material that is being considered for the breeder blanket region of fusion reactors, and as a cathode material in lithium batteries. We employ atomistic simulations to study the point defect processes and lithium diffusion in Li₂TiO₃. It is calculated that the activation energy of migration of Li ions via the vacancy mechanism is 0.51 eV along the ab plane. The energetically favorable intrinsic defect type is Li Frenkel (1.25 eV/defect). This is important as the formation of Li vacancies is required as they act as vehicles for Li diffusion in the vacancy mechanism. The solution of trivalent dopants can contribute further Li vacancies, however, the synthesis routes should be determined experimentally.

Original language	English
Pages (from-to)	93-98
Number of pages	6
Journal	Solid State Ionics
Volume	327
Early online date	30 Oct 2018
DOIs	https://doi.org/10.1016/j.ssi.2018.10.030
Publication status	Published - 1 Dec 2018

Funding

M.E.F and A.C. are grateful for funding from the Lloyd's Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement and the application of research. Computational facilities and support were provided by High Performance Computing Centre at Imperial College London .

Keywords

Defects
Dopants
Li diffusion
LiTiO

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

Access to Document

10.1016/j.ssi.2018.10.030

Cite this

@article{999ed78c5db4430c8fa497e2738a7453,

title = "Defect process and lithium diffusion in Li2TiO3",

abstract = "Lithium metatitanate, Li2TiO3, is a material that is being considered for the breeder blanket region of fusion reactors, and as a cathode material in lithium batteries. We employ atomistic simulations to study the point defect processes and lithium diffusion in Li2TiO3. It is calculated that the activation energy of migration of Li ions via the vacancy mechanism is 0.51 eV along the ab plane. The energetically favorable intrinsic defect type is Li Frenkel (1.25 eV/defect). This is important as the formation of Li vacancies is required as they act as vehicles for Li diffusion in the vacancy mechanism. The solution of trivalent dopants can contribute further Li vacancies, however, the synthesis routes should be determined experimentally.",

keywords = "Defects, Dopants, Li diffusion, LiTiO",

author = "N. Kuganathan and A. Kordatos and Fitzpatrick, \{M. E.\} and Vovk, \{R. V.\} and A. Chroneos",

year = "2018",

month = dec,

day = "1",

doi = "10.1016/j.ssi.2018.10.030",

language = "English",

volume = "327",

pages = "93--98",

journal = "Solid State Ionics",

issn = "0167-2738",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Defect process and lithium diffusion in Li2TiO3

AU - Kuganathan, N.

AU - Kordatos, A.

AU - Fitzpatrick, M. E.

AU - Vovk, R. V.

AU - Chroneos, A.

PY - 2018/12/1

Y1 - 2018/12/1

N2 - Lithium metatitanate, Li2TiO3, is a material that is being considered for the breeder blanket region of fusion reactors, and as a cathode material in lithium batteries. We employ atomistic simulations to study the point defect processes and lithium diffusion in Li2TiO3. It is calculated that the activation energy of migration of Li ions via the vacancy mechanism is 0.51 eV along the ab plane. The energetically favorable intrinsic defect type is Li Frenkel (1.25 eV/defect). This is important as the formation of Li vacancies is required as they act as vehicles for Li diffusion in the vacancy mechanism. The solution of trivalent dopants can contribute further Li vacancies, however, the synthesis routes should be determined experimentally.

AB - Lithium metatitanate, Li2TiO3, is a material that is being considered for the breeder blanket region of fusion reactors, and as a cathode material in lithium batteries. We employ atomistic simulations to study the point defect processes and lithium diffusion in Li2TiO3. It is calculated that the activation energy of migration of Li ions via the vacancy mechanism is 0.51 eV along the ab plane. The energetically favorable intrinsic defect type is Li Frenkel (1.25 eV/defect). This is important as the formation of Li vacancies is required as they act as vehicles for Li diffusion in the vacancy mechanism. The solution of trivalent dopants can contribute further Li vacancies, however, the synthesis routes should be determined experimentally.

KW - Defects

KW - Dopants

KW - Li diffusion

KW - LiTiO

UR - https://www.scopus.com/pages/publications/85055622635

U2 - 10.1016/j.ssi.2018.10.030

DO - 10.1016/j.ssi.2018.10.030

M3 - Article

AN - SCOPUS:85055622635

SN - 0167-2738

VL - 327

SP - 93

EP - 98

JO - Solid State Ionics

JF - Solid State Ionics

ER -