Elastic Properties of New Solid State Electrolyte Material Li10GeP2S12: A Study from First-Principles Calculations

Elastic properties of a new ultrafast lithium ion conductor Li10GeP2S12 were studied from first- principles calculations. The six independent elastic constants (C11, C12, C13, C33, C44, and C66) are obtained and the results satisfy the Born’s criteria of lattice stability. The bulk modulus B, shear...

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Bibliographic Details
Published inInternational journal of electrochemical science Vol. 9; no. 2; pp. 562 - 568
Main Authors Wang, Z.Q., Wu, M.S., Liu, G., Lei, X.L., Xu, B., Ouyang, C.Y.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.02.2014
Subjects
Elastic properties
First principles calculations
Li10GeP2S12
Lithium ion batteries
Lithium ion batteries
First principles calculations
Li10GeP2S12
Elastic properties
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Summary:Elastic properties of a new ultrafast lithium ion conductor Li10GeP2S12 were studied from first- principles calculations. The six independent elastic constants (C11, C12, C13, C33, C44, and C66) are obtained and the results satisfy the Born’s criteria of lattice stability. The bulk modulus B, shear modulus G, Young’s modulus E, elastic modulus X and Poisson’s ratio v were calculated to be 30.36 GPa, 14.35 GPa, 37.19 GPa, 20.80 GPa and 0.296, respectively. The B/G ratio is derived to be 2.12, implying that the Li10GeP2S12 is ductile according to Pugh’s criterion. The Van der Waals interactions are important in calculation of the elastic properties.
ISSN:1452-3981
1452-3981
DOI:10.1016/S1452-3981(23)07739-8