Lithium oxide: a quantum-corrected and classical Monte Carlo study

Lavrentiev, M. Yu.; Allan, Neil L.; Wragg, Chris

doi:10.1039/c9cp02376c

Phys. Chem. Chem. Phys.

2019

DOI: 10.1039/c9cp02376c

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Lithium oxide: a quantum-corrected and classical Monte Carlo study

M. Yu. Lavrentiev

Neil L. Allan

Chris Wragg

Abstract: Quantum corrections to unit cell parameters provide correct low-temperature limits and must be allowed for when comparing theory and experiment.

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Cited by 3 publications

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Study of lithium transport in Li2O component of the solid electrolyte interphase in lithium-ion batteries

Jaberi,

Song,

Gauvin

2024

Computational Materials Science

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Lithium oxide: a quantum-corrected and classical Monte Carlo study

Abstract: Quantum corrections to unit cell parameters provide correct low-temperature limits and must be allowed for when comparing theory and experiment.

Cited by 3 publications

References 57 publications

Study of lithium transport in Li2O component of the solid electrolyte interphase in lithium-ion batteries

Study of lithium transport in Li2O component of the solid electrolyte interphase in lithium-ion batteries

Interactive molecular dynamics in virtual reality for modelling materials and catalysts

Study of thermodynamic properties of U1-yPuyO2 MOX fuel using classical molecular Monte Carlo simulations

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