Journal
INTERNATIONAL JOURNAL OF MATERIALS RESEARCH
Volume 108, Issue 11, Pages 942-958Publisher
CARL HANSER VERLAG
DOI: 10.3139/146.111550
Keywords
LiSi; Heat capacity; DFT; MD; Hydrogenation
Categories
Funding
- Deutsche Forschungsgemeinschaft DFG [WeNDeLIB - SPP 1473]
- ZIH in Dresden
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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.
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