论文标题
基于第一原理方法的电气效应的模拟
Simulation of the electrocaloric effect based on first-principles methods
论文作者
论文摘要
由于关键的环境和技术问题,因此需要从基于气体压缩到新型固态冷却技术的当前制冷方法的迫切需求。固态冷却基于材料对外部磁,电场或机械场的热响应,即所谓的热量效应。电源(EC)效应是由电场引起的,通常发生在极性材料中,从技术的角度来看,由于其在电路中的良好可扩展性和自然实现,这尤其有希望。 EC效应的模拟代表了一种有效且具有洞察力的策略,用于通过补充和指导实验来推进固态冷却领域。通过不同的方法,从计算廉价但物理上有见地的现象学的自由能模型到计算上非常苛刻和定量准确的第一原理方法,可以实现EC效应的理论估计。在本章中,我们回顾了依赖第一原理方法的EC模拟方法。在此类别中,我们包括从头算准谐波方法,邦德价值和经典的原子间潜力和有效的哈密顿人。与实验类似,这些仿真方法可用于直接或间接估计EC效应,我们在这里审查了每种情况都可以遵循的完善协议。本章通过一系列代表性示例来完成,其中使用了基于第一原理的方法来预测和理解原始的EC效应。
Due to critical environmental and technological issues, there is a pressing need to switch from current refrigeration methods based on compression of gases to novel solid-state cooling technologies. Solid-state cooling is based on the thermal response of materials to external magnetic, electric, or mechanic fields, the so-called caloric effect. The electrocaloric (EC) effect, which is caused by electric fields and typically occurs in polar materials, is particularly promising from a technological point of view owing to its good scalability and natural implementation in circuitry. Simulation of EC effects represents an efficient and physically insightful strategy for advancing the field of solid-state cooling by complementing, and in some cases guiding, experiments. Theoretical estimation of EC effects can be achieved with different approaches ranging from computationally inexpensive but physically insightful phenomenological free-energy models to computationally very demanding and quantitatively accurate first-principles methods. In this Chapter, we review EC simulation approaches that rely on first-principles methods. In this category, we include ab initio quasi-harmonic methods, bond-valence and classical interatomic potentials and effective Hamiltonians. In analogy to the experiments, these simulation approaches can be used to estimate EC effects either directly or indirectly and we review here well-established protocols that can be followed for each case. The Chapter finalises with a collection of representative examples in which first-principles based approaches have been used to predict and understand original EC effects.