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Title: Local energy landscape in a simple liquid

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. The LEL offers a simple but useful starting point to discuss complex phenomena in liquids and glasses.
Authors:
 [1] ;  [2]
  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:
OSTI Identifier:
1185336
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print)
Additional Journal Information:
Journal Name: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print); Journal Volume: 90; Journal Issue: 5; Journal ID: ISSN 1539-3755
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS