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Licensed Unlicensed Requires Authentication Published by De Gruyter October 30, 2017

Thermodynamic characterization of lithium monosilicide (LiSi) by means of calorimetry and DFT-calculations

Franziska Taubert, Sebastian Schwalbe, Jürgen Seidel, Regina Hüttl, Thomas Gruber, Raphaël Janot, Matej Bobnar, Roman Gumeniuk, Florian Mertens and Jens Kortus

Abstract

In this work we summarize a symbiotic approach to combine experimental and theoretical investigations for the derivation of high quality thermodynamic data for the description of potential lithium ion battery materials. The methodology of this concept was demonstrated in detail by exploring and describing the properties of the lithium monosilicide phase LiSi. The procedures were also applied in a series of investigations to all major LixSiy-phases which will be reviewed briefly. Regarding the LiSi phase, the measured and calculated isobaric heat capacity, which may enable further thermodynamic investigations (e. g. with CALPHAD method) of the phase diagram of the Li–Si-system is presented. The heat capacity of the stable phase LiSi was measured as a function of temperature in a range from (2 to 673) K and compared with corresponding ab-initio and molecular dynamic calculations resulting in values for absolute entropies. The heat of formation of the system was determined in an unconventional manner via hydrogenation experiments.


*Correspondence address, Florian Mertens, TU Berkakademie Freiberg, Leipziger Str. 29, 09599 Freiberg, Germany, E-mail:

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Received: 2016-11-01
Accepted: 2017-04-25
Published Online: 2017-10-30
Published in Print: 2017-11-10

© 2017, Carl Hanser Verlag, München