First-principles prediction of a high-pressure hydrous phase of AlOOH
First-principles prediction of a high-pressure hydrous phase of AlOOH
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DOI：
10.1103/physrevb.83.054115
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发表时间：
2011-02
影响因子：
3.7
通讯作者：
J. Tsuchiya;T. Tsuchiya
中科院分区：
文献类型：
--
作者：
J. Tsuchiya;T. Tsuchiya
通过第一性原理密度泛函计算，我们预测AlOOH的高压水相稳定在~ 170 GPa。预测的结构具有立方黄铁矿型框架，其中间隙H原子形成对称氢键，其对称性分配给空间群(No。205)。预测的黄铁矿型相序δ-AlOOH与最近在InOOH中高压相演化的理论和实验发现相似，并引用了InOOH中的高压相关系，但AlOOH中的过渡压力要比InOOH大得多。相对焓值还表明，在进一步的压力为300 GPa时，该相最终解离为正冰的a型相。目前的结果表明，与普通含水材料相比，AlOOH具有出乎意料的广泛的压力稳定范围。
We have predicted a high-pressure hydrous phase of AlOOH stabilizing at ∼170 GPa by first-principles density-functional calculations. The structure predicted has a cubic pyrite-typeframework with interstitial H atoms forming symmetric hydrogen bonds, whose symmetry is assigned to the space group(No. 205). The predicted δ-AlOOH to the pyrite-type phase sequence is analogous to a recent theoretical and experimental discovery of high-pressure phase evolution in InOOH and invokes the high-pressure phase relationship in, but the transition pressure is much greater in AlOOH than in InOOH. Relative enthalpies also indicate that the dissociation of this phase into a-type phase ofplus icefinally occurs at a further pressure of 300 GPa. The present results suggest that AlOOH has an unexpectedly wide stability range in pressure compared to common hydrous materials.