论文标题
相同且可相互交流的高压冰阶段
Same and interconvertible high-pressure ice phases
论文作者
论文摘要
大多数实验已知的高压冰相具有以身体为中心的立方（BCC）氧晶格。我们的原子模拟表明，在这些BCC冰阶段中，ICES VII，VII'和X在不同条件下是相同的热力学相，而超级会议冰VII''''具有与冰VII的一阶相边界。此外，在约300 GPA的情况下，ICE X转变为PBCM相，结构急剧变化，但没有明显的激活屏障，而在较高压力下，屏障逐渐增加。因此，我们的研究阐明了高压绝缘冰的相行为，并揭示了在其他系统中尚不清楚的奇特固体固体过渡机制。
Most experimentally known high-pressure ice phases have a body-centred cubic (bcc) oxygen lattice. Our atomistic simulations show that, amongst these bcc ice phases, ices VII, VII' and X are the same thermodynamic phase under different conditions, whereas superionic ice VII'' has a first-order phase boundary with ice VII'. Moreover, at about 300 GPa, ice X transforms into the Pbcm phase with a sharp structural change but no apparent activation barrier, whilst at higher pressures the barrier gradually increases. Our study thus clarifies the phase behaviour of the high-pressure insulating ices and reveals peculiar solid-solid transition mechanisms not known in other systems.
