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Title: Preparation, temperature dependent structural, molecular dynamics simulations studies and electrochemical properties of LiFePO{sub 4}

Highlights: • LiFePO{sub 4} compound was prepared by carbothermal reduction method. • In-situ XRD studies were carried out on LiFePO{sub 4} at various temperatures. • Dedicated imperial potentials used to explain the variation of lattice constants. • It exhibited reversible capacity of 140 (±5) mAh g{sup −1}, stable up to 400 cycles. - Abstract: LiFePO{sub 4} was prepared using carbothermal reduction method. In-situ temperature dependent structural studies were carried using X-ray diffraction. Molecular dynamics simulations were conducted for the LiFePO{sub 4} using empirical potentials developed using bond valence approach to investigate the structural variations. Electrochemical behaviour of LiFePO{sub 4} was evaluated using cyclic voltammetry and galvanostatic cycling studies at room temperature. Charge–discharge cycling studies showed a reversible capacities 140 (±5) mAh g{sup −1} at the end of 50th cycle and these capacity values were stable up to 400 cycles and almost nil capacity fade between 50 and 400 cycles, showing excellent capacity retention, low capacity fading. The cyclic voltammetry studies showed a main cathodic and anodic redox peaks at 3.34 and 3.5 V vs. Li, respectively.
Authors:
 [1] ;  [1] ;  [2] ;  [1] ;  [3]
  1. Department of Materials Science and Engineering, National University of Singapore, 117576 (Singapore)
  2. (Singapore)
  3. Department of Physics, National University of Singapore, 117542 (Singapore)
Publication Date:
OSTI Identifier:
22475789
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 66; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CAPACITY; ELECTROCHEMISTRY; IRON COMPOUNDS; LATTICE PARAMETERS; LITHIUM COMPOUNDS; MOLECULAR DYNAMICS METHOD; PHOSPHATES; REDUCTION; RETENTION; SIMULATION; TEMPERATURE DEPENDENCE; TEMPERATURE RANGE 0273-0400 K; VOLTAMETRY; X-RAY DIFFRACTION