当冰XIc在低温下被压缩时,无形形式的缺失
Kenji Mochizuki1, Yifeng Yao1, Kazuki Komatsu2
1Department of Chemistry, Zhejiang University, Hangzhou 310028, P. R. China.
The journal of physical chemistry letters
|October 17, 2024
概括
冰中的排序允许直接的晶体到晶体过渡,挑战了人们认为在玻璃过渡温度以下是不可能的信念. 这项研究表明,冰Ic转化为冰IV,而不会形成无形冰.
科学领域:
- 固态物理 固态物理
- 材料科学是一种材料科学.
- 计算化学是一种计算化学.
背景情况:
- 冰晶过渡通常被认为不可能在玻璃过渡温度以下.
- 冰块I的压缩通常会导致其转移稳定状态或崩成为高密度无形冰 (HDA),而不是晶体对晶体的转变.
研究的目的:
- 为了研究在压缩下冰晶对冰晶的转换的可能性.
- 探索序在冰的多态变化中的作用.
- 为了确定热力学上最稳定的排序冰 IV 配置.
主要方法:
- 用分子动力学 (MD) 模拟来建模冰的变化.
- 用密度函数理论 (DFT) 的计算来评估不同冰的稳定性.
- 对各种配置进行了全面的搜索.
主要成果:
- 证明了由排序的立方冰 (冰 Ic) 可以转化为由排序的冰 IV,而不会形成HDA.
- 确定了在压缩下为排序冰IV的热力学最稳定的配置.
- 预测了冰IV中的秩序-混乱过渡的相位边界.
结论:
- 冰中的排序促进了多态体之间的直接过渡,这与之前的假设相反.
- 这一发现表明冰相过渡的新机制绕过了无形状态.
- 这项研究提供了关于水冰在压力下的行为以及排列的重要性的见解.
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