Nat Mater. 2010 Aug;9(8):624-7. doi: 10.1038/nmat2796. Epub 2010 Jul 11.
Studying materials at terapascal (TPa) pressures will provide insights into the deep interiors of large planets and chemistry under extreme conditions. The equation of state of aluminium is of interest because it is used as a standard material in shock-wave experiments and because it is a typical sp-bonded metal. Here we use density-functional-theory methods and a random-searching approach to predict stable structures of aluminium at multiterapascal pressures, finding that the low-pressure close-packed structures transform to more open structures above 3.2 TPa (nearly ten times the pressure at the centre of the Earth), with an incommensurate host-guest structure being stable over a wide range of pressures and temperatures. We show that the high-pressure phases may be described by a two-component model consisting of positive ions and interstitial electron 'blobs', and propose that such structures are common in sp-bonded materials up to multiterapascal pressures.
在太帕斯卡（TPa）压力下研究材料将为了解大型行星的内部结构和极端条件下的化学提供深入的认识。铝的状态方程很有意义，因为它被用作冲击波实验中的标准材料，并且因为它是一种典型的 sp 键合金属。在这里，我们使用密度泛函理论方法和随机搜索方法来预测多太帕斯卡压力下铝的稳定结构，发现低压密排结构在 3.2 TPa 以上（接近地球中心压力的十倍）转变为更开放的结构，具有不调和的主客体结构在很宽的压力和温度范围内稳定。我们表明，高压相可以用由正离子和间隙电子“团块”组成的两分量模型来描述，并提出这种结构在 sp 键合材料中在多太帕斯卡压力下是常见的。
