Ludl A-A, Bove L E, Corradini D, Saitta A M, Salanne M, Bull C L, Klotz S
Sorbonne Universités, UPMC Univ. Paris 06, CNRS UMR 7590, IRD, MNHN, IMPMC, Paris, France.
Sorbonne Universités, UPMC Univ. Paris 06, CNRS UMR 8234, PHENIX, Paris, France.
Phys Chem Chem Phys. 2017 Jan 18;19(3):1875-1883. doi: 10.1039/c6cp07340a.
We probe the possible inclusion of salt (NaCl) in the ice VII lattice over the pressure range from 2 to 4 gigapascal. We combine data from neutron diffraction experiments under pressure and from computational structure searches based on density functional theory. We observe that the high density amorphous precursor (NaCl·10.2DO) crystallises during annealing at high pressure in the vicinity of the phase boundary between pure ices VII and VIII. The structure formed is very similar to that of pure ice VII. Our simulations indicate that substituting water molecules in the ice VII lattice with Na and Cl ions would lead to a significant expansion of the lattice parameter. Since this expansion was not observed in our experiments, the ice crystallised is likely to be pure DO or contains only a small fraction of the ions from the salt solution.
我们探究了在2至4吉帕斯卡的压力范围内,冰VII晶格中可能包含盐(氯化钠)的情况。我们结合了高压下中子衍射实验的数据以及基于密度泛函理论的计算结构搜索结果。我们观察到,高密度无定形前驱体(NaCl·10.2DO)在高压退火过程中,于纯冰VII和VIII的相界附近结晶。形成的结构与纯冰VII非常相似。我们的模拟表明,用钠离子和氯离子取代冰VII晶格中的水分子会导致晶格参数显著扩大。由于在我们的实验中未观察到这种扩大,结晶出的冰很可能是纯的DO,或者仅含有来自盐溶液的一小部分离子。