The effects of stress‐induced lattice distortions (strain) on the conductivity of Y‐doped BaZrO₃, a high‐temperature proton conductor with key technological applications for sustainable electrochemical energy conversion, are studied. Highly ordered epitaxial thin films are grown in different strain states while monitoring the stress generation and evolution in situ. Enhanced proton conductivity due to lower activation energies is discovered under controlled conditions of tensile strain. In particular, a twofold increased conductivity is measured at 200 °C along a 0.7% tensile strained lattice. This is at variance with conclusions coming from force‐field simulations or the static calculations of diffusion barriers. Here, extensive first‐principles molecular dynamic simulations of proton diffusivity in the proton‐trapping regime are therefore performed and found to agree with the experiments. The simulations highlight that compressive strain confines protons in planes parallel to the substrate, while tensile strain boosts diffusivity in the perpendicular direction, with the net result that the overall conductivity is enhanced. It is indeed the presence of the dopant and the proton‐trapping effect that makes tensile strain favorable for proton conduction.

中文翻译：

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通过应变工程提高了Y掺杂BaZrO3中质子的电导率

应力诱导的晶格畸变（应变）对掺Y的BaZrO ₃电导率的影响研究了高温质子导体，它具有可持续电化学能量转换的关键技术应用。在不同的应变状态下生长高度有序的外延薄膜，同时监测应力的产生和演化。发现在受控的拉伸应变条件下，由于较低的活化能而提高了质子传导性。特别是，在200°C时沿着0.7％拉伸应变晶格测得的电导率增加了两倍。这与力场模拟或扩散壁垒的静态计算得出的结论不一致。因此，在此进行了质子俘获状态下质子扩散率的广泛的第一性原理分子动力学模拟，发现与实验相吻合。模拟结果表明，压缩应变将质子限制在与基板平行的平面中，而拉伸应变则增强了垂直方向上的扩散率，最终结果是整体导电率得到了增强。实际上，掺杂剂的存在和质子捕获效应使拉伸应变有利于质子传导。