第一性原理计算、H-H排斥和O-H键压缩在高压下研究水合硅酸镁A相
High pressure investigations on Hydrous Magnesium Silicate-Phase A using first principles calculations, H--H repulsion and O-H bond compression
摘要：
我们对高压下的水合硅酸镁A相（Mg 7Si 2 O 8（OH）6）进行了第一性原理结构弛豫计算。我们的研究结果表明，A相不发生任何相变高达~ 45 GPa。我们发现，非键H-H距离达到一个极限值为1.85埃在约45 GPa。发现A相中的H-H排斥应变释放机制与Hofmeister等人提出的B相中的氢键弯曲应变释放机制明显不同。它是基于压缩的O-H键距离之一的减少。
英文摘要：
We have carried out first principles structural relaxation calculations on the hydrous magnesium silicate Phase A (Mg7Si2O8(OH)6) under high pressures. Our results show that phase A does not undergo any phase transition upto ~ 45 GPa. We find that non-bonded H--H distance reaches a limiting value of 1.85 angstrom at about 45 GPa. The H--H repulsive strain releasing mechanism in Phase A is found to be dramatically different from the hydrogen bond bending one that was proposed by Hofmeister et al1 for Phase B. It is based on the reduction of one of the O-H bond distances with compression.
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