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Traditional refrigeration technologies based on compression cycles ofgreenhouse gases pose serious threats to the environment and cannot bedownscaled to electronic device dimensions. Solid-state cooling exploits thethermal response of caloric materials to external fields and represents apromising alternative to current refrigeration methods. However, most of thecaloric materials known to date present relatively small adiabatic temperaturechanges ($|\Delta T| \sim 1$ K) and/or limiting irreversibility issuesresulting from significant phase-transition hysteresis. Here, we predict theexistence of colossal barocaloric effects (isothermal entropy changes of$|\Delta S| \sim 100$ JK$^{-1}$kg$^{-1}$) in the energy materialLi$_{2}$B$_{12}$H$_{12}$ by means of molecular dynamics simulations.Specifically, we estimate $|\Delta S| = 387$ JK$^{-1}$kg$^{-1}$ and $|\Delta T|= 26$ K for an applied pressure of $P = 0.4$ GPa at $T = 475$ K. The disclosedcolossal barocaloric effects are originated by an order-disorder phasetransformation that exhibits a fair degree of reversibility and involvescoexisting Li$^{+}$ diffusion and (BH)$_{12}^{-2}$ reorientational motion athigh temperatures.

Colossal barocaloric effects in the complex hydride Li$_{2}$B$_{12}$H$_{12}$