高压下水镁石类矿物中的量子驱动质子扩散
Quantum driven proton diffusion in brucite-like minerals under high pressure
摘要：
我们研究了高压下水镁石中质子扩散的微观基本步骤，这是由O-H重取向运动和O-H共价键解离两个过程相互作用的结果。第一性原理路径积分分子动力学模拟表明，压力的增加会使前一种运动锁定，相反，压力的增加会激活后一种运动，后者主要由核量子效应触发.这两个竞争的影响，因此引起了一个压力的甜蜜点内的矿物。在水镁石\ce{Mg(OH)2}，质子扩散达到最大的压力接近70 GPa，而结构相似的氢氧钙石\ce{Ca(OH)2}从来没有显示质子扩散的压力范围和时间尺度，我们探讨。分析了水镁石和氢氧化钙的不同行为，它们可能构成具有相同结构的其他矿物的两种原型。
英文摘要：
We investigate the elementary steps at the microscopic level for proton diffusion in brucite under high pressure, which results from a complex interplay between two processes: the O-H reorientations motion around the $\mathbf c$ axis and O-H covalent bond dissociations. First-principle path-integral molecular dynamics simulations reveal that the increasing pressure tends to lock the former motion, while, in contrast, it activates the latter which is mainly triggered by nuclear quantum effects. These two competing effects therefore give rise to a pressure sweet spot for proton diffusion within the mineral. In brucite \ce{Mg(OH)2}, proton diffusion reaches a maximum for pressures close to 70GPa, while the structurally similar portlandite \ce{Ca(OH)2} never shows proton diffusion within the pressure range and time scale that we explored. We analyze the different behaviors of brucite and portlandite, which might constitute two prototypes for other minerals with the same structure.
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