Assessing the utility of structure in amorphous materials

Dan Wei, Jie Yang, Min-Qiang Jiang, Lan-Hong Wang, Yun-Jiang Wang, Jeppe Dyre, Ian Douglass, Peter Harrowell

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

Many successful theories of liquids near the melting temperature assume that small length scale density fluctuations follow Gaus­sian statistics. This paper presents a numerical investigation of density fluctuations in the supercooled viscous regime using an enhanced sampling method. Five model systems are investigated: the single component Lennard-Jones liquid, the Kob-Andersen binary mixture, the Wahnstrom binary mixture, the Lewis-Wahnstrom model of ortho-terphenyl, and the TIP4P /Ice model of water. The results show that the Gaussian approximation persists to a good degree into the supercooled viscous regime; how­ever, it is Jess accurate at low temperatures. The analysis suggests that non-Gaussian fluctuations are related to crystalline configurations. Implications for theories of the glass transition are discussed.
OriginalsprogEngelsk
Artikelnummer094505
TidsskriftJournal of Chemical Physics
Vol/bind150
Udgave nummer114502 (2019)
ISSN0021-9606
DOI
StatusUdgivet - 4 mar. 2019

Citer dette

Wei, D., Yang, J., Jiang, M-Q., Wang, L-H., Wang, Y-J., Dyre, J., ... Harrowell, P. (2019). Assessing the utility of structure in amorphous materials. Journal of Chemical Physics, 150(114502 (2019)), [094505]. https://doi.org/10.1063/1.5064531
Wei, Dan ; Yang, Jie ; Jiang, Min-Qiang ; Wang, Lan-Hong ; Wang, Yun-Jiang ; Dyre, Jeppe ; Douglass, Ian ; Harrowell, Peter. / Assessing the utility of structure in amorphous materials. I: Journal of Chemical Physics. 2019 ; Bind 150, Nr. 114502 (2019).
@article{b6209942c57742b389fd494551077a9b,
title = "Assessing the utility of structure in amorphous materials",
abstract = "This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description.Measures of structural diversity and utility are defined and applied to two model glass forming binary atomic alloys. In addition, a new measure of incipient crystal-like organization is introduced, suitable for cases where the stable crystal is a compound structure.",
author = "Dan Wei and Jie Yang and Min-Qiang Jiang and Lan-Hong Wang and Yun-Jiang Wang and Jeppe Dyre and Ian Douglass and Peter Harrowell",
year = "2019",
month = "3",
day = "4",
doi = "10.1063/1.5064531",
language = "English",
volume = "150",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "114502 (2019)",

}

Wei, D, Yang, J, Jiang, M-Q, Wang, L-H, Wang, Y-J, Dyre, J, Douglass, I & Harrowell, P 2019, 'Assessing the utility of structure in amorphous materials' Journal of Chemical Physics, bind 150, nr. 114502 (2019), 094505. https://doi.org/10.1063/1.5064531

Assessing the utility of structure in amorphous materials. / Wei, Dan; Yang, Jie; Jiang, Min-Qiang; Wang, Lan-Hong; Wang, Yun-Jiang; Dyre, Jeppe; Douglass, Ian; Harrowell, Peter.

I: Journal of Chemical Physics, Bind 150, Nr. 114502 (2019), 094505, 04.03.2019.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Assessing the utility of structure in amorphous materials

AU - Wei, Dan

AU - Yang, Jie

AU - Jiang, Min-Qiang

AU - Wang, Lan-Hong

AU - Wang, Yun-Jiang

AU - Dyre, Jeppe

AU - Douglass, Ian

AU - Harrowell, Peter

PY - 2019/3/4

Y1 - 2019/3/4

N2 - This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description.Measures of structural diversity and utility are defined and applied to two model glass forming binary atomic alloys. In addition, a new measure of incipient crystal-like organization is introduced, suitable for cases where the stable crystal is a compound structure.

AB - This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description.Measures of structural diversity and utility are defined and applied to two model glass forming binary atomic alloys. In addition, a new measure of incipient crystal-like organization is introduced, suitable for cases where the stable crystal is a compound structure.

UR - http://glass.ruc.dk/pdf/articles/2019_JChemPhys_150_114502.pdf

U2 - 10.1063/1.5064531

DO - 10.1063/1.5064531

M3 - Journal article

VL - 150

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 114502 (2019)

M1 - 094505

ER -

Wei D, Yang J, Jiang M-Q, Wang L-H, Wang Y-J, Dyre J et al. Assessing the utility of structure in amorphous materials. Journal of Chemical Physics. 2019 mar 4;150(114502 (2019)). 094505. https://doi.org/10.1063/1.5064531