Atomic-scale dynamics of a model glass-forming metallic liquid: Dynamical crossover, dynamical decoupling, and dynamical clustering

Jaiswal, Abhishek; Egami, Takeshi; Zhang, Yang

doi:10.1103/PhysRevB.91.134204

Title: Atomic-scale dynamics of a model glass-forming metallic liquid: Dynamical crossover, dynamical decoupling, and dynamical clustering

Journal Article · Wed Apr 01 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.134204· OSTI ID:1187921

Jaiswal, Abhishek ^[1]; Egami, Takeshi ^[2]; Zhang, Yang ^[3]

Univ. of Illinois, Urbana, IL (United States). Dept. of Nuclear, Plasma and Radiological Engineering
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering, Dept of Physics and Astronomy
Univ. of Illinois, Urbana, IL (United States). Dept. of Nuclear, Plasma and Radiological Engineering and Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The phase behavior of multi-component metallic liquids is exceedingly complex because of the convoluted many-body and many-elemental interactions. Herein, we present systematic studies of the dynamic aspects of such a model ternary metallic liquid Cu₄₀Zr₅₁Al₉ using molecular dynamics simulation with embedded atom method. We observed a dynamical crossover from Arrhenius to super-Arrhenius behavior in the transport properties (diffusion coefficient, relaxation times, and shear viscosity) bordered at T_x ~1300K. Unlike in many molecular and macromolecular liquids, this crossover phenomenon occurs in the equilibrium liquid state well above the melting temperature of the system (T_m ~ 900K), and the crossover temperature is roughly twice of the glass-transition temperature (T_g). Below T_x, we found the elemental dynamics decoupled and the Stokes-Einstein relation broke down, indicating the onset of heterogeneous spatially correlated dynamics in the system mediated by dynamic communications among local configurational excitations. To directly characterize and visualize the correlated dynamics, we employed a non-parametric, unsupervised machine learning technique and identified dynamical clusters of atoms with similar atomic mobility. The revealed average dynamical cluster size shows an accelerated increase below T_x and mimics the trend observed in other ensemble averaged quantities that are commonly used to quantify the spatially heterogeneous dynamics such as the non-Gaussian parameter and the four-point correlation function.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1187921

Alternate ID(s):: OSTI ID: 1178489

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 13; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 82 works

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Effects of Dopants on the Glass Forming Ability in Al-Based Metallic Alloy Ph. D., Yang Sun,; Zhang, Feng; Yang, Lin SSRN Electronic Journal https://doi.org/10.2139/ssrn.3289659	journal	January 2018
Role of chemical short-range order in atomic dynamics decoupling Li, C. H.; Luan, Y. W.; Han, X. J. Taylor & Francis https://doi.org/10.6084/m9.figshare.5135260	text	January 2017
Role of chemical short-range order in atomic dynamics decoupling Li, C. H.; Luan, Y. W.; Han, X. J. Taylor & Francis https://doi.org/10.6084/m9.figshare.5135260.v1	text	January 2017
Breakdown of the Stokes-Einstein Relation Above the Melting Temperature in a Liquid Phase-Change Material Wei, Shuai; Evenson, Zach; Stolpe, Moritz arXiv https://doi.org/10.48550/arxiv.1805.01546	text	January 2018

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