论文标题
在高压下，量子驱动的质子质子扩散在水肿样矿物
Quantum driven proton diffusion in brucite-like minerals under high pressure
论文作者
论文摘要
我们研究了在高压下质子质子扩散的显微镜水平上的基本步骤，这是由于两个过程之间的复杂相互作用引起的：O-H的重新定位在$ \ MATHBF C $轴和O-H共价键离解体周围运动。第一原则路径 - 综合分子动力学模拟表明，增加的压力倾向于锁定前者的运动，而相比之下，它激活了后者，后者主要是由核量子效应触发的。因此，这两个竞争效应引起了矿物质中质子扩散的压力最佳位置。在Brucite \ Ce {mg（OH）2}中，质子扩散达到接近70GPA的压力的最大值，而结构相似的Portlandite \ Ce {Ca（OH）2}在压力范围和时间尺度上从未显示质子扩散。我们分析了布鲁克特和波特兰特的不同行为，这可能构成具有相同结构的其他矿物的两个原型。
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.
