新型热稳定氧化铝的预测
Prediction of new thermodynamically stable aluminum oxides
摘要：
最近，研究表明，在压力下，意想不到的和违反直觉的化合物变得稳定。激光冲击实验（A. Rode，未发表）已经显示氧化铝的非平衡分解，形成游离Al和神秘的透明相。受这些观察的启发，他们探索了在Al-O系统中形成新化合物的可能性。利用变组分结构预测算法USPEX，除了已知的Al_2O_3外，我们还发现了两种特殊的化合物Al_4O_7和AlO_2，它们分别在330-443 GPa和332 GPa以上的压力范围内是热力学稳定的。这两种化合物同时含有氧化物O2-和过氧化物O22-离子，并且都是绝缘的。过氧基团负责间隙状态，这显着降低了Al 4 O 7和AlO 2的电子带隙。
英文摘要：
Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with the formation of free Al and a mysterious transparent phase. Inspired by these observations, with have explored the possibility of the formation of new chemical compounds in the system Al-O. Using the variable-composition structure prediction algorithm USPEX, in addition to the well-known Al2O3, we have found two extraordinary compounds Al4O7 and AlO2 to be thermodynamically stable in the pressure range 330-443 GPa and above 332 GPa, respectively. Both of these compounds at the same time contain oxide O2- and peroxide O22- ions, and both are insulating. Peroxo-groups are responsible for gap states, which significantly reduce the electronic band gap of both Al4O7 and AlO2.
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