Title: Analysis of Dynamical Peculiarities in Nanoalloys at Subsystems Level: Dynamical Degrees of Freedom, Temperature Differences, and the Chameleon Effect

Journal Article · · ChemPhysChem
ORCiD logo [1]; ORCiD logo [2]
  1. Department of Physical Sciences Benedictine University Lisle Illinois 60532 USA, Chemical Sciences and Engineering Division Argonne National Laboratory Lemont Illinois 60439 USA
  2. Chemical Sciences and Engineering Division Argonne National Laboratory Lemont Illinois 60439 USA
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Abstract A novel analysis of the dynamical behavior of nanoalloy systems, as represented by model Ni/Al 13‐atom clusters, over a broad range of energies that cover the stage‐wise transition of the systems from their solid‐like to liquid‐like state is presented. Conceptually, the analysis is rooted in partitioning the systems into judiciously chosen subsystems and characterizing the latter in terms of subsystem‐specific dynamical descriptors that include dynamical degrees of freedom , root‐mean‐square bond‐length fluctuation , and element‐specific subsystem temperature . The analysis reveals a host of intriguing new peculiarities in the dynamical behavior of the Ni/Al 13‐mers, among which are what we call the chameleon effect and the difference in the temperatures of the Ni and Al subsystems at high energies, a difference that strongly depends on the cluster composition and also changes with energy. These do not have an analog in pure Ni 13 and Al 13 and are explained in terms of the coupled effects of the difference between the masses of the Ni and Al atoms (the mass effect) and of the difference in the anharmonicity of the overall interaction potential as experienced by the Ni and Al subsystems of the clusters (the potential effect).

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
Benedictine University; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
Grant/Contract Number:
AC02-05CH11231; AC02-06CH11357
OSTI ID:
2004613
Journal Information:
ChemPhysChem, Journal Name: ChemPhysChem Journal Issue: 21 Vol. 24; ISSN 1439-4235
Publisher:
Wiley Blackwell (John Wiley & Sons)Copyright Statement
Country of Publication:
Germany
Language:
English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Ni/Al nanosystems
atomic clusters
dynamics of clusters
dynamics of nanoalloys
finite-size thermodynamics
meltinglike transition
nanoalloys
subsystem temperature
temperature in finite systems