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Title: Local energy landscape in a simple liquid

Abstract

It is difficult to relate the properties of liquids and glasses directly to their structure because of complexity in the structure that defies precise definition. The potential energy landscape (PEL) approach is a very insightful way to conceptualize the structure-property relationship in liquids and glasses, particularly the effect of temperature and history. However, because of the highly multidimensional nature of the PEL it is hard to determine, or even visualize, the actual details of the energy landscape. In this article we introduce a modified concept of the local energy landscape (LEL), which is limited in phase space, and demonstrate its usefulness using molecular dynamics simulation on a simple liquid at high temperatures. The local energy landscape is given as a function of the local coordination number, the number of the nearest-neighbor atoms. The excitation in the LEL corresponds to the so-called β-relaxation process. In this work, the LEL offers a simple but useful starting point to discuss complex phenomena in liquids and glasses.

Authors:
 [1];  [2]
+ Show Author Affiliations
  1. Univ. of Tennessee, Knoxville, TN (United States). Joint Inst. for Neutron Sciences and Dept. of Physics and Astronomy
  2. Univ. of Tennessee, Knoxville, TN (United States). Joint Inst. for Neutron Sciences, Dept. of Physics and Astronomy, Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1185336
Alternate Identifier(s):
OSTI ID: 1180215
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Additional Journal Information:
Journal Volume: 90; Journal Issue: 5; Journal ID: ISSN 1539-3755
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Iwashita, T., and Egami, Takeshi. Local energy landscape in a simple liquid. United States: N. p., 2014. Web. doi:10.1103/PhysRevE.90.052307.
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Iwashita, T., & Egami, Takeshi. Local energy landscape in a simple liquid. United States. https://doi.org/10.1103/PhysRevE.90.052307
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Iwashita, T., and Egami, Takeshi. Wed . "Local energy landscape in a simple liquid". United States. https://doi.org/10.1103/PhysRevE.90.052307. https://www.osti.gov/servlets/purl/1185336.
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@article{osti_1185336,
title = {Local energy landscape in a simple liquid},
author = {Iwashita, T. and Egami, Takeshi},
abstractNote = {It is difficult to relate the properties of liquids and glasses directly to their structure because of complexity in the structure that defies precise definition. The potential energy landscape (PEL) approach is a very insightful way to conceptualize the structure-property relationship in liquids and glasses, particularly the effect of temperature and history. However, because of the highly multidimensional nature of the PEL it is hard to determine, or even visualize, the actual details of the energy landscape. In this article we introduce a modified concept of the local energy landscape (LEL), which is limited in phase space, and demonstrate its usefulness using molecular dynamics simulation on a simple liquid at high temperatures. The local energy landscape is given as a function of the local coordination number, the number of the nearest-neighbor atoms. The excitation in the LEL corresponds to the so-called β-relaxation process. In this work, the LEL offers a simple but useful starting point to discuss complex phenomena in liquids and glasses.},
doi = {10.1103/PhysRevE.90.052307},
journal = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics},
number = 5,
volume = 90,
place = {United States},
year = {Wed Nov 26 00:00:00 EST 2014},
month = {Wed Nov 26 00:00:00 EST 2014}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1103/PhysRevE.90.052307
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Cited by: 8 works
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Figures / Tables:

Fig. 1 Fig. 1: Distribution of the coordination number, NC, at various temperatures for liquid Cu56Zr44 for Cu and Zr. The lines are Gaussian fits to the data for each temperature.
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    Figures / Tables found in this record:

    Fig. 1 (p. 25)figure
    Fig. 2 (p. 25)figure
    Fig. 3 (p. 26)figure
    Fig. 4 (p. 26)figure
    Fig. 5 (p. 27)figure
    Fig. 6 (p. 28)figure
    Fig. 7 (p. 29)figure
    Fig. 8 (p. 30)figure
    Fig. 9 (p. 31)figure
    Fig. 10 (p. 32)figure
    Fig. 11 (p. 33)figure
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