Criticality of the phase transition on stage two in a lattice-gas model of a graphite anode in a lithium-ion battery

GAVILÁN ARRIAZU, E. M.; LÓPEZ DE MISHIMA, B. A.; OVIEDO, O. A.; LEIVA, E. P. M.; PINTO, O. A.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Año: 2017 vol. 19 p. 23138 - 24345

1463-9076

In this work, a Monte Carlo study within the canonical assembly has been applied to elucidate theion-lithium phase transition order of the Lithium-Graphite Intercalation Compound stage II (LiC12),around the critical point. The results reveal a weakly first order phase transition at 354.6±0.5 K withmeasures that follows power laws with effective exponents. The graphite-Lithium system wasemulated within a lattice-gas model, conformed by specific insertion sites arranged in four parallelplanes with triangular geometry. Two different types of energetic interactions were used: aLennard-Jones potential, for particles interaction in the same plane; and a power law potential thatdecrease with the distance, for particles in different planes. Energy per site and order parameterdistributions were used to classify the order of the transition. Furthermore, order parameters,susceptibility and heat capacity were computed and analyzed.