First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F19%3A10404087" target="_blank" >RIV/00216208:11320/19:10404087 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=W.ISxPy0sk" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=W.ISxPy0sk</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/condmat4030080" target="_blank" >10.3390/condmat4030080</a>
Alternative languages
Result language
angličtina
Original language name
First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4
Original language description
Motivated by the need to understand the role of internal interfaces in Li migration occurring in lithium-ion batteries, a first-principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated counterpart FPO4 is performed. The structure of the investigated grain boundary is obtained, and the corresponding interface energy is calculated. Other properties, such as ionic charges, magnetic moments, excess free volume, and the lifetime of positrons trapped at the interfaces are determined and discussed. The results show that while the grain boundary in LiFePO4 has desired structural and bonding characteristics, the analogous boundary in FePO4 needs to be yet optimized to allow for an efficient Li diffusion study.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GA17-17016S" target="_blank" >GA17-17016S: Influence of defects on properties of bio-compatible high entropy alloys</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
CONDENSED MATTER
ISSN
2410-3896
e-ISSN
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Volume of the periodical
4
Issue of the periodical within the volume
3
Country of publishing house
CH - SWITZERLAND
Number of pages
12
Pages from-to
80
UT code for WoS article
000487966200003
EID of the result in the Scopus database
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