0000000000914807
AUTHOR
Arun K. Sagotra
Mechanocaloric effects in superionic thin films from atomistic simulations
Solid-state cooling is an energy-efficient and scalable refrigeration technology that exploits the adiabatic variation of a crystalline order parameter under an external field (electric, magnetic, or mechanic). The mechanocaloric effect bears one of the greatest cooling potentials in terms of energy efficiency owing to its large available latent heat. Here we show that giant mechanocaloric effects occur in thin films of well-known families of fast-ion conductors, namely Li-rich (Li3OCl) and type-I (AgI), an abundant class of materials that routinely are employed in electrochemistry cells. Our simulations reveal that at room temperature AgI undergoes an adiabatic temperature shift of 38 K un…
High-Pressure Phase Diagram and Superionicity of Alkaline Earth Metal Difluorides
We study the high-pressure–high-temperature phase diagram and superionicity of alkaline earth metal (AEM) difluorides (AF2, A = Ca, Sr, Ba) with first-principles simulation methods. We find that the superionic behavior of SrF2 and BaF2 at high pressures differ appreciably from that previously reported for CaF2 [Phys. Rev. Lett. 2014, 113, 235902]. Specifically, the critical superionic temperature of SrF2 and BaF2 in the low-pressure cubic fluorite phase is not reduced by effect of compression, and the corresponding high-pressure orthorhombic contunnite phases become superionic at elevated temperatures. We get valuable microscopic insights into the superionic features of AEM difluorides in b…