Understanding the Structural Properties and the Stability of the Solid Electrolyte Material Li4PS4I with First-Principles Simulations
Ahmad Al-Qawasmeh,
El mostafa Benchafia,
Sufian Abedrabbo
Abstract:In this study, first-principles simulations were utilized to investigate the structural characteristics and address some of the stability issues of the solid electrolyte material Li$_4$PS$_4$I. The computational results indicate that, unlike most ion-conducting systems, Li$_4$PS$_4$I does not exhibit a fully ordered phase that is stable at ambient conditions. Instead, the material prefers a disordered configuration at room temperature, and the configurational entropy arising from the disordered nature of the … Show more
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