Published June 2008 | Version v1
Journal article Metadata-only

Atomistic simulation on the structure and thermodynamic properties of the UCu5Al7 derivatives

Creators

  • 1. Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083 (China)
  • 2. School of Physics, Beijing University of Chemical Technology, Beijing 100029 (China)

Description

In order to study the effect of transition element M substitution on the structural properties of UCu3M2Al7 and UCu4MAl7 (M = Cr, Mn and Fe) compounds, the structural properties are investigated using the pair potentials based on the lattice inversion technique. The calculated lattice constants are found to be in good agreement with the experimental values. The properties related to lattice vibration, such as the phonon density of states, specific heat and vibrational entropy, are also evaluated. This is an attempt to predict the structural and thermodynamic properties for actinide materials with a complex structure

Availability note (English)

Available from http://dx.doi.org/10.1088/0965-0393/16/4/045004

Additional details

Identifiers

DOI
10.1088/0965-0393/16/4/045004;
PII
S0965-0393(08)57692-3;

Publishing Information

Journal Title
Modelling and Simulation in Materials Science and Engineering
Journal Volume
16
Journal Issue
4
Journal Page Range
[9 p.]
ISSN
0965-0393

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
44083769
Subject category
S36: MATERIALS SCIENCE;
Descriptors DEI
ALUMINIUM ALLOYS; CHROMIUM ALLOYS; COPPER ALLOYS; ENTROPY; IRON ALLOYS; LATTICE PARAMETERS; MANGANESE ALLOYS; PHONONS; SIMULATION; SPECIFIC HEAT; URANIUM ALLOYS
Descriptors DEC
ACTINIDE ALLOYS; ALLOYS; PHYSICAL PROPERTIES; QUASI PARTICLES; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENT ALLOYS