First principles investigation on the structure and vibrational properties of high pressure phase of olivine

高压实验表明，作为地幔过渡带(深度410~660 km)的主要矿物成分，橄榄石的高压相可以在其晶体结构中保留大量的氢。因此，有可能地幔对流在地幔过渡带的这些相中输送和储存了大量的水。为了研究和阐明高压相橄榄石中氢的结构和成键状态，我们进行了第一性原理电子结构计算，并用高性能计算机计算了这些相的振动性质。

From high pressure experiments, it has been reported that high pressure phases of olivine, which are main mineral component of mantle transition zone (from 410 to 660 km depth), can retain plenty of hydrogen in their crystal structures. Therefore, there is a possibility that significant amount of water is transported and stored in these phases in the mantle transition zone by mantle convection. In order to investigate and clarify the structure and bonding state of hydrogen in the high pressure phases of olivine, we conducted first principles electronic structure calculation and calculated vibrational properties of these phases using high performance computers.