Effects of high-pressure environments on atomic dynamics in disordered materials with covalent bonds

基于第一性原理分子动力学模拟和中子和X射线非弹性散射实验技术的理论计算，阐明了原子在各种共价液体中扩散的微观机制及其与压力的关系。研究了各压强下局域原子结构和原子间成键性质的时间演化，并从动力学不对称性的角度讨论了加压下共价液体中的原子动力学。在这项研究中获得的知识对于理解材料的动力学性质是很重要的，例如二氧化硅和水，这些材料在包括地球物理和生物在内的许多领域都受到了关注。

The microscopic mechanisms of atomic diffusion and their pressure dependence in various covalent liquids, such as typically liquid silica, have been clarified by theoretical calculations based on first-principles molecular-dynamics simulations and experimental techniques of neutron and x-ray inelastic scattering. We investigated the time evolution of local atomic structure and bonding properties between atoms at each pressure, and discussed atomic dynamics in covalent liquids under pressure from a point of view of dynamic asymmetry. The knowledge obtained in this study is important in understanding dynamic properties of materials, such as silica and water, which are getting attention in many fields including geophysics and biology.