Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers

Publikationstyp:
Zeitschriftenaufsatz
Metadaten:
Autoren
  • Thomas Speck
  • David Chandler
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000304140400033&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.1063/1.4712026
Externe Identifier
  • Clarivate Analytics Document Solution ID: 943QQ
  • PubMed Identifier: 22583302
ISSN
0021-9606
Ausgabe der Veröffentlichung
18
Zeitschrift
JOURNAL OF CHEMICAL PHYSICS
Artikelnummer
ARTN 184509
Datum der Veröffentlichung
2012
Status
Published
Titel
Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers
Sub types
  • Article
Ausgabe der Zeitschrift
136

Datenquelle: Web of Science (Lite)

Andere Metadatenquellen:
Abstract
<jats:p>Recent progress has demonstrated that trajectory space for both kinetically constrained lattice models and atomistic models can be partitioned into a liquid-like and an inactive basin with a non-equilibrium phase transition separating these behaviors. Recent work has also established that excitations in atomistic models have statistics and dynamics like those in a specific class of kinetically constrained models. But it has not been known whether the non-equilibrium phase transitions occurring in the two classes of models have similar origins. Here, we show that the origin is indeed similar. In particular, we show that the number of excitations identified in an atomistic model serves as the order parameter for the inactive–active phase transition for that model. In this way, we show that the mechanism by which excitations are correlated in an atomistic model – by dynamical facilitation – is the mechanism from which the active–inactive phase transition emerges. We study properties of the inactive phase and show that it is amorphous lacking long-range order. We also discuss the choice of dynamical order parameters.</jats:p>
Autoren
  • Thomas Speck
  • David Chandler
DOI
10.1063/1.4712026
eISSN
1089-7690
ISSN
0021-9606
Ausgabe der Veröffentlichung
18
Zeitschrift
The Journal of Chemical Physics
Sprache
en
Online publication date
2012
Datum der Veröffentlichung
2012
Status
Published
Herausgeber
AIP Publishing
Herausgeber URL
http://dx.doi.org/10.1063/1.4712026
Datum der Datenerfassung
2023
Titel
Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers
Ausgabe der Zeitschrift
136

Datenquelle: Crossref

Abstract
Recent progress has demonstrated that trajectory space for both kinetically constrained lattice models and atomistic models can be partitioned into a liquid-like and an inactive basin with a non-equilibrium phase transition separating these behaviors. Recent work has also established that excitations in atomistic models have statistics and dynamics like those in a specific class of kinetically constrained models. But it has not been known whether the non-equilibrium phase transitions occurring in the two classes of models have similar origins. Here, we show that the origin is indeed similar. In particular, we show that the number of excitations identified in an atomistic model serves as the order parameter for the inactive-active phase transition for that model. In this way, we show that the mechanism by which excitations are correlated in an atomistic model - by dynamical facilitation - is the mechanism from which the active-inactive phase transition emerges. We study properties of the inactive phase and show that it is amorphous lacking long-range order. We also discuss the choice of dynamical order parameters.
Addresses
  • Institut für Theoretische Physik II, Heinrich-Heine-Universität, D-40225 Düsseldorf, Germany.
Autoren
  • Thomas Speck
  • David Chandler
DOI
10.1063/1.4712026
eISSN
1089-7690
Externe Identifier
  • PubMed Identifier: 22583302
Funding acknowledgements
  • U.S. Department of Energy: DE-AC02-05CH11231
Open access
false
ISSN
0021-9606
Ausgabe der Veröffentlichung
18
Zeitschrift
The Journal of chemical physics
Sprache
eng
Medium
Print
Paginierung
184509
Datum der Veröffentlichung
2012
Status
Published
Datum der Datenerfassung
2012
Titel
Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
136

Datenquelle: Europe PubMed Central

Abstract
Recent progress has demonstrated that trajectory space for both kinetically constrained lattice models and atomistic models can be partitioned into a liquid-like and an inactive basin with a non-equilibrium phase transition separating these behaviors. Recent work has also established that excitations in atomistic models have statistics and dynamics like those in a specific class of kinetically constrained models. But it has not been known whether the non-equilibrium phase transitions occurring in the two classes of models have similar origins. Here, we show that the origin is indeed similar. In particular, we show that the number of excitations identified in an atomistic model serves as the order parameter for the inactive-active phase transition for that model. In this way, we show that the mechanism by which excitations are correlated in an atomistic model - by dynamical facilitation - is the mechanism from which the active-inactive phase transition emerges. We study properties of the inactive phase and show that it is amorphous lacking long-range order. We also discuss the choice of dynamical order parameters.
Autoren
  • Thomas Speck
  • David Chandler
Autoren-URL
https://www.ncbi.nlm.nih.gov/pubmed/22583302
DOI
10.1063/1.4712026
eISSN
1089-7690
Ausgabe der Veröffentlichung
18
Zeitschrift
J Chem Phys
Sprache
eng
Country
United States
Paginierung
184509
Datum der Veröffentlichung
2012
Status
Published
Datum, an dem der Datensatz öffentlich gemacht wurde
2012
Titel
Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
136

Datenquelle: PubMed

Abstract
Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these models predict the existence of trajectories that maintain a high overlap with their initial state over many structural relaxation times. We use molecular dynamics simulations combined with importance sampling in trajectory space to test this prediction through counting long-lived particle displacements. For observation times longer than the structural relaxation time exponential tails emerge in the probability distribution of this number. Reweighting trajectories towards low mobility corresponds to a phase transition into an inactive phase. While dynamics in these two phases is drastically different structural measures show only slight differences. We discuss the choice of dynamic order parameter and give a possible explanation for the microscopic origin of the effective dynamic constraints.
Autoren
  • Thomas Speck
  • David Chandler
Autoren-URL
http://arxiv.org/abs/1110.4546v3
Zeitschrift
J. Chem. Phys.
Schlüsselwörter
  • cond-mat.mtrl-sci
  • cond-mat.mtrl-sci
  • cond-mat.stat-mech
Notes
revised version
Paginierung
184509
Datum der Veröffentlichung
2011
Herausgeber URL
http://dx.doi.org/10.1063/1.4712026
Datum der Datenerfassung
2011
Datum, an dem der Datensatz öffentlich gemacht wurde
2011
Titel
Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers
Ausgabe der Zeitschrift
136

Files

1110.4546v3.pdf

Datenquelle: arXiv

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