Site preference and vibrational properties of R{sub 3}T{sub 4+x}Al{sub 12-x} (R=Y, Ce, Gd, U, Th; T=Fe, Ru)

Journal Article · Mon Mar 15 00:00:00 EDT 2010 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2009.12.022· OSTI ID:21372512

Jiang, Shen ^[1]; Nanxian, Chen ^[1]

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1. Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083 (China)

The crystal structures and phase stability of the ternary alloys R{sub 3}T{sub 4+x}Al{sub 12-x} (R=Y, Ce, Gd, U, Th; T=Fe, Ru) have been investigated using the interatomic potentials obtained by the lattice inversion method. These compounds crystallize in the hexagonal Gd{sub 3}Ru{sub 4}Al{sub 12}-type structure and the calculated lattice constants correspond well with the experiments. Among the four different kinds of Al sites in the structure, the most preferential sites for Fe atoms or Ru atoms are 6h sites. The properties related to lattice vibration, such as the phonon density of states (DOS) and Debye temperature of R{sub 3}Fe{sub 4}Al{sub 12,} have been evaluated. A qualitative analysis is carried out with the relevant potentials for the vibrational modes, which makes it possible to predict some thermodynamic properties. - The crystal structure of R{sub 3}T{sub 4}Al{sub 12} could be considered as two kinds of layer stacking up along the hexagonal c axis. Fe and Ru atoms preferentially substitute for Al atoms at 6h site.

• OSTI ID: 21372512
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 3 Vol. 183; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ACTINIDE ALLOYS
ALLOY SYSTEMS
ALLOYS
CERIUM ALLOYS
CRYSTAL STRUCTURE
DEBYE TEMPERATURE
GADOLINIUM ALLOYS
IRON ALLOYS
LATTICE PARAMETERS
PHASE STABILITY
PHYSICAL PROPERTIES
PLATINUM METAL ALLOYS
RARE EARTH ALLOYS
RUTHENIUM ALLOYS
STABILITY
TERNARY ALLOY SYSTEMS
THERMODYNAMIC PROPERTIES
THORIUM ALLOYS
TRANSITION ELEMENT ALLOYS
URANIUM ALLOYS
YTTRIUM ALLOYS