Computer simulations aid scientists in gauging battery performance

Schematic of ionic migration in a sample intercalation host framework. Yellow spheres are the moving ions (e.g., Li, Na, Mg), while the other species constituting the structure are indicated by blue and orange spheres. The inset indicates the nominal variation of the potential energy as the ion migrates within the structure, with Em signifying the migration barrier. Credit: Reshma Devi

A crucial but poorly-studied parameter that dictates battery performance is the migration barrier. It determines the rate at which ions move through an electrode inside the battery, and ultimately the rate at which it charges or discharges. Because it …

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