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We investigate crystalline thermodynamic stable lithium silicides phases(LixSiy) with density functional theory (DFT) and a force-field method based onmodified embedded atoms (MEAM) and compare our results with experimental data.This work presents a fast and accurate framework to calculate thermodynamicproperties of crystal structures with large unit cells with MEAM based onmolecular dynamics (MD). Mechanical properties like the bulk modulus and theelastic constants are evaluated in addition to thermodynamic propertiesincluding the phonon density of states, the vibrational free energy and theisochoric/isobaric specific heat capacity for Li, Li12Si7, Li7Si3, Li13Si4,Li15Si4, Li21Si5, Li17Si4, Li22Si5 and Si. For a selected phase (Li13Si4) westudy the effect of a temperature dependent phonon density of states and itseffect on the isobaric heat capacity.

Mechanical, elastic and thermodynamic properties of crystalline lithium silicides