Abstract
Traditional refrigeration technologies based on compression cycles of greenhouse gases pose serious threats to the environment and cannot be downscaled to electronic device dimensions. Solid-state cooling exploits the thermal response of caloric materials to changes in the applied external fields (i.e., magnetic, electric and/or mechanical stress) and represents a promising alternative to current refrigeration methods. However, most of the caloric materials known to date present relatively small adiabatic temperature changes (|Delta T| sim 1 to 10 K) and/or limiting irreversibility issues resulting from significant phase-transition hysteresis. Here, we predict by using molecular dynamics simulations the existence of colossal barocaloric effects induced by pressure (isothermal entropy changes of |Delta S| sim 100 J K^{-1} kg^{-1}) in the energy material Li_{2}B_{12}H_{12}. Specifically, we estimate |Delta S| = 367 J K^{-1} kg^{-1} and |Delta T| = 43 K for a small pressure shift of P = 0.1 GPa at T = 480 K. The disclosed colossal barocaloric effects are originated by a fairly reversible order–disorder phase transformation involving coexistence of Li^{+} diffusion and (BH)_{12}^{-2} reorientational motion at high temperatures.
Highlights
Traditional refrigeration technologies based on compression cycles of greenhouse gases pose serious threats to the environment and cannot be downscaled to electronic device dimensions
We report the prediction of colossal barocaloric effects (| S| ∼ 100 J K− 1 kg−1 ) in the energy material Li2B12H12 (LBH), a complex hydride that is already known from the fields of hydrogen storage[30,31] and
The huge volume and enthalpy variations accompanying the α ↔ β transformation could be promising in the context of barocaloric effects if the involved phase transition was responsive to small hydrostatic pressure shifts of ∼ 0.1 GPa
Summary
Traditional refrigeration technologies based on compression cycles of greenhouse gases pose serious threats to the environment and cannot be downscaled to electronic device dimensions. We predict by using molecular dynamics simulations the existence of colossal barocaloric effects induced by pressure (isothermal entropy changes of | S| ∼ 100 J K− 1 kg−1 ) in the energy material Li2B12H12. Upon application of small or moderate magnetic, electric and/or mechanical stress field shifts good caloric materials undergo noticeable temperature changes (| T| ∼ 1 to 10 K) as a result of induced phase transformations that involve large entropy variations (| S| ∼ 100 to 100 J K− 1 kg−1)[1,2,3,4,5,6,7,8,9,10,11].
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