On the potential energy landscape of supercooled liquids and glasses

D. Rodney, Thomas Schrøder

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

The activation-relaxation technique (ART), a saddle-point search method, is applied to determine the potential energy landscape around supercooled and glassy configurations of a three-dimensional binary Lennard-Jones system. We show a strong relation between the distribution of activation energies around a given glassy configuration and its history, in particular, the cooling rate used to produce the glass and whether or not the glass was plastically deformed prior to sampling. We also compare the thermally activated transitions found by ART around a supercooled configuration with the succession of transitions undergone by the same supercooled liquid during a time trajectory simulated by molecular dynamics. We find that ART is biased towards more heterogeneous transitions with higher activation energies and more broken bonds than the MD simulation.
OriginalsprogEngelsk
TidsskriftThe European Physical Journal E: Soft Matter and Biological Physics
Vol/bind34
Udgave nummer9
ISSN1292-8941
DOI
StatusUdgivet - 2011

Citer dette

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On the potential energy landscape of supercooled liquids and glasses. / Rodney, D.; Schrøder, Thomas.

I: The European Physical Journal E: Soft Matter and Biological Physics, Bind 34, Nr. 9, 2011.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - On the potential energy landscape of supercooled liquids and glasses

AU - Rodney, D.

AU - Schrøder, Thomas

PY - 2011

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N2 - The activation-relaxation technique (ART), a saddle-point search method, is applied to determine the potential energy landscape around supercooled and glassy configurations of a three-dimensional binary Lennard-Jones system. We show a strong relation between the distribution of activation energies around a given glassy configuration and its history, in particular, the cooling rate used to produce the glass and whether or not the glass was plastically deformed prior to sampling. We also compare the thermally activated transitions found by ART around a supercooled configuration with the succession of transitions undergone by the same supercooled liquid during a time trajectory simulated by molecular dynamics. We find that ART is biased towards more heterogeneous transitions with higher activation energies and more broken bonds than the MD simulation.

AB - The activation-relaxation technique (ART), a saddle-point search method, is applied to determine the potential energy landscape around supercooled and glassy configurations of a three-dimensional binary Lennard-Jones system. We show a strong relation between the distribution of activation energies around a given glassy configuration and its history, in particular, the cooling rate used to produce the glass and whether or not the glass was plastically deformed prior to sampling. We also compare the thermally activated transitions found by ART around a supercooled configuration with the succession of transitions undergone by the same supercooled liquid during a time trajectory simulated by molecular dynamics. We find that ART is biased towards more heterogeneous transitions with higher activation energies and more broken bonds than the MD simulation.

U2 - 10.1140/epje/i2011-11100-2

DO - 10.1140/epje/i2011-11100-2

M3 - Journal article

VL - 34

JO - The European Physical Journal E: Soft Matter and Biological Physics

JF - The European Physical Journal E: Soft Matter and Biological Physics

SN - 1292-8941

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ER -