复合氢化物Li $_{2}$ B $_{12}$ H $_{12}$中的巨大压热效应
Colossal barocaloric effects in the complex hydride Li$_{2}$B$_{12}$H$_{12}$
摘要：
基于温室气体压缩循环的传统制冷技术对环境构成严重威胁，并且无法缩小到电子设备尺寸。固态冷却利用了热材料对外部场的热响应，代表了当前制冷方法的有前途的替代方案。然而，迄今为止已知的大多数热材料存在相对小的绝热温度变化（$|ΔT| \sim 1$ K）和/或由显著的相变滞后引起的有限的不可逆性问题。在这里，我们预测的巨大的压热效应（$|ΔS| \sim 100$ JK $^{-1}$ kg $^{-1}$的等温熵变）的存在下，在能源材料Li $_{2}$ B $_{12}$ H $_{12}$通过分子动力学模拟。具体而言，我们估计了在$T = 475$ K下施加$P = 0.4$ GPa压力时的$|ΔS| = 387$ JK $^{-1}$ kg $^{-1}$和$|ΔT| = 26$ K。所公开的巨大压热效应源于有序-无序相变，该有序-无序相变表现出相当程度的可逆性，并且涉及高温下共存的Li $^{+}$扩散和（BH）$_{12}^{-2}$再取向运动。
英文摘要：
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 external fields and represents a promising alternative to current refrigeration methods. However, most of the caloric materials known to date present relatively small adiabatic temperature changes ($|ΔT| \sim 1$ K) and/or limiting irreversibility issues resulting from significant phase-transition hysteresis. Here, we predict the existence of colossal barocaloric effects (isothermal entropy changes of $|ΔS| \sim 100$ JK$^{-1}$kg$^{-1}$) in the energy material Li$_{2}$B$_{12}$H$_{12}$ by means of molecular dynamics simulations. Specifically, we estimate $|ΔS| = 387$ JK$^{-1}$kg$^{-1}$ and $|ΔT| = 26$ K for an applied pressure of $P = 0.4$ GPa at $T = 475$ K. The disclosed colossal barocaloric effects are originated by an order-disorder phase transformation that exhibits a fair degree of reversibility and involves coexisting Li$^{+}$ diffusion and (BH)$_{12}^{-2}$ reorientational motion at high temperatures.
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