Effect of long-range order on elastic properties of Pd{sub 0.5}Ag{sub 0.5} alloy from first principles

Journal Article · Thu Sep 01 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.84.094205· OSTI ID:21596883

Delczeg-Czirjak, E K ^[1]; Nurmi, E ^[2]; Kokko, K ^[2]; Vitos, L ^[1]

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1. Applied Materials Physics, Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm (Sweden)
2. Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland)

The effect of long-range order on single-crystal elastic constants of Pd{sub 0.5}Ag{sub 0.5} alloy has been investigated using first-principles electronic structure calculations. The lowest energy among the considered ordered, partially ordered, and disordered structures is found to be the L1{sub 1} layered structure, which is formed by alternate (111) Pd and Ag layers. The ordering effect is found to follow a clear trend: in contrast to the disordered phase, for which the K{sub a} and K{sub c} compressibilities are equal, the L1{sub 1} structure becomes less compressible along the c axis than along the a axis.

• OSTI ID: 21596883
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 9; Other Information: DOI: 10.1103/PhysRevB.84.094205; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPRESSIBILITY
ELASTICITY
ELECTRONIC STRUCTURE
LAYERS
MONOCRYSTALS
PALLADIUM
PALLADIUM ALLOYS
SILVER ALLOYS
ALLOYS
CRYSTALS
ELEMENTS
MECHANICAL PROPERTIES
METALS
PLATINUM METAL ALLOYS
PLATINUM METALS
TRANSITION ELEMENT ALLOYS
TRANSITION ELEMENTS