BARC/PUB/2020/0801

 
 

Diffusion of sodium ions in amorphous Na2Si2O5: Quasielastic neutron scattering and ab initio molecular dynamics simulations

 
     
 
Author(s)

Gupta, M. K.; Mishra, S. K.; Mittal, R.; Singh, B.; Goel, P.; Shukla, R.; Achary, S. N.; Tyagi, A. K.; Chaplot, S. L.; and others
(SSPD;ChD)

Source

Physical Review Materials, 2020. Vol. 4 (4): Article no. 45802

ABSTRACT

The dynamics of Na ions in amorphous Na2Si2O5, a potential solid electrolyte material for Na battery, have been investigated by employing. the quasielastic neutron scattering (QENS) technique in the temperature range 300 to 748 K. To understand the diffusion pathways and relaxation timescales of Na ionic diffusion, the experimental studies are complemented by ab initio and force-field molecular dynamics simulations. The QENS data are fairly well described by a jump-diffusion model with a mean jump length of about 3 Å and residence time about 9 ps. Our molecular dynamics simulations have predicted that the diffusion of Na+ ions occurs in the amorphous phase of Na2Si2O5 while absent in the crystalline orthorhombic phase even up to 1100 K. The molecular dynamics simulations have revealed that in the amorphous phase, due to different orientations of silicon polyhedral units, several accessible pathways are opened up for Na+ diffusions. These pathways are not available in the crystalline phase of Na2Si2O5 due to rigid spatial arrangement of silicon polyhedral units.

 
 
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