Waxing and waning of dynamical heterogeneity in the superionic state

2014 ◽  
Vol 89 (1) ◽  
Author(s):  
V. Ajay Annamareddy ◽  
Prithwish K. Nandi ◽  
Xiaojun Mei ◽  
Jacob Eapen
Keyword(s):  
Dynamical Heterogeneity ◽  
Superionic State

Thermal Jamming of Ions in the Superionic State of UO2

MRS Advances ◽  
2018 ◽  
Vol 3 (31) ◽  
pp. 1777-1781 ◽  
Author(s):  
Dillon Sanders ◽  
Jacob Eapen
Keyword(s):  
Hard Sphere ◽  
Atomistic Simulations ◽  
Dynamical Heterogeneity ◽  
Oxygen Ions ◽  
Superionic State ◽  
Simulation Results ◽  
Characteristic Features ◽  
Low Dimensional ◽  
Superionic Conduction ◽  
Jammed State

ABSTRACTThe oxygen ions in the high temperature superionic state of uranium dioxide (UO2) are known to be in an arrested or jammed state, exhibiting characteristic features of jammed kinetics such as low dimensional string-like ion hopping and dynamical heterogeneity (DH). This thermally-jammed state entails a configurational entropic cost. Using atomistic simulations and the 2PT method, we compute the solid-like (vibrational) and hard sphere-like (configurational) contributions to the total entropy across a temperature range of 1500 K to 2800 K that envelop both the onset of superionic conduction (2000 K) and the second order λ-transition (2610 K). To properly account for the thermally jammed state of the ions, we use an equation of state that is appropriate for the metastable fluid branch. Our simulation results are in excellent agreement with the entropy data extracted from specific heat experiments with a mean error of less than 2%.

Dynamical Heterogeneity of Suprachiasmatic Nucleus Neurons Based on Regularity and Determinism

2005 ◽  
Vol 19 (1) ◽  
pp. 87-98 ◽  
Author(s):  
Jaeseung Jeong ◽  
Yongho Kwak ◽  
Yang In Kim ◽  
Kyoung J. Lee
Keyword(s):  
Suprachiasmatic Nucleus ◽  
Dynamical Heterogeneity

Molecular dynamics simulation for structural heterogeneity and diffusion process in liquid GeO2

2021 ◽  
Vol 66 (1) ◽  
pp. 42-48
Author(s):  
Kien Pham Huu ◽  
Linh Nguyen Hong ◽  
Hien Pham Xuan ◽  
Linh Nguyen Thi Thuy ◽  
Quang Phan Dinh ◽  
...  
Keyword(s):  
Diffusion Process ◽  
Length Distribution ◽  
Structural Heterogeneity ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Structural Units ◽  
Oxide Systems ◽  
Dynamical Heterogeneity ◽  
Liquid Oxide ◽  
And Diffusion

In this paper, we perform a simulation about liquid GeO2. The structure and diffusion process are analyzed through the radial distribution function, the distribution of GeOx (x = 4, 5, 6) structural units, length distribution, angle distribution, and data visualization. Simulation results show that the structure of liquid GeO2 composes clusters of GeO4, GeO5, or GeO6. These clusters have sizes depending on pressure and are distributed heterogeneously in space. This result confirms the origin of dynamical heterogeneity in the liquid oxide systems. In addition, the diffusion coefficient of Ge and O decreases upon pressure. We show that the diffusion relates to the breaking bond Ge-O.

scholarly journals Interplay of structural and dynamical heterogeneity in the nucleation mechanism in Ni

2021 ◽  
Author(s):  
Grisell Díaz Leines ◽  
Angelos Michaelides ◽  
Jutta Rogal
Keyword(s):  
High Performance ◽  
Nucleation Mechanism ◽  
Metal Alloys ◽  
Crystal Nucleation ◽  
Dynamical Heterogeneity ◽  
Fundamental Understanding ◽  
Equilibrium Process ◽  
Non Equilibrium

Gaining fundamental understanding of crystal nucleation processes in metal alloys is crucial for the development and design of high-performance materials with targeted properties. Yet, crystallizationis a complex non-equilibrium process and,...

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