Preparation, temperature dependent structural, molecular dynamics simulations studies and electrochemical properties of LiFePO4

• LiFePO4 compound was prepared by carbothermal reduction method.
• In-situ XRD studies were carried out on LiFePO4 at various temperatures.
• Dedicated imperial potentials used to explain the variation of lattice constants.
• It exhibited reversible capacity of 140 (±5) mAh g−1, stable up to 400 cycles.

LiFePO4 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 LiFePO4 using empirical potentials developed using bond valence approach to investigate the structural variations. Electrochemical behaviour of LiFePO4 was evaluated using cyclic voltammetry and galvanostatic cycling studies at room temperature. Charge–discharge cycling studies showed a reversible capacities 140 (±5) mAh g−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.

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