形成网络的液态GeO2的结构转变和异常扩散

IF 1.1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY
M. T. Lan, N. Hong
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引用次数: 0

摘要

在本研究中,我们模拟了液态氧化GeO2体系的结构转变和自扩散机制。压缩作用下,液态GeO2模型的结构有由低密度相逐渐向高密度相转变的趋势。基本结构单元的浓度可以通过材料模型的密度来确定。GeO4四面体中Ge-O键的平均距离小于GeO5五面体和GeO6八面体。每一个GeOx多面体都存在一个长度最长的Ge-O键(最弱的键)。液态氧化GeO2体系中的扩散机制是通过破坏最弱的键来实现的,伴随着Ge阳离子局部配位环境的改变。与其他多面体相比,GeO5五面体中最长的Ge-O键非常弱。扩散率与五面体的数目密切相关。压缩条件下的GeO5的增加是氧化GeO2液体中异常扩散的原因。本文还阐明了压缩条件下Ge-O平均键距的增加。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structural transformation and anomalous diffusion in network forming liquid GeO2
In this study, we simulated the structural transformation and self-diffusion mechanism in liquid GeO2 oxide system. Under compression, structure of liquid GeO2 model tends to transform gradually from low-density phase to high-density phase. Concentration of basic structural units can be determined via density of material model. The average Ge-O bond distance in GeO4 tetrahedra is smaller than the ones in GeO5 pentahedra and GeO6 octahedra. Each GeOx polyhedron always exists a Ge-O bond with the longest length (the weakest bond). The diffusion mechanism in liquid GeO2 Oxide system is via the breaking the weakest bonds that accompanying the change local coordination environment of Ge cations. The longest Ge-O bond in a GeO5 pentahedron is very weak in comparison to the one in other polyhedra. The diffusivity is significantly dependent on the number of GeO5 pentahedra. The increase of GeO5 under compression is the origin of anomalous diffusion in liquid GeO2 oxide. The increase of average Ge-O bond distance under compression is also clarified in this work.
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来源期刊
Canadian Journal of Physics
Canadian Journal of Physics 物理-物理:综合
CiteScore
2.30
自引率
8.30%
发文量
65
审稿时长
1.7 months
期刊介绍: The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.
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