Ab initio study of the elastic anomalies in Pd-Ag alloys

• Ab initio total-energy calculations, based on the exact muffin-tin orbital method, are used to determine the elastic properties of Pd1-xAgx random alloys in the face-centered-cubic crystallographic phase. The compositional disorder is treated within the coherent-potential approximation. The single crystal and polycrystalline elastic constants and the Debye temperature are calculated for the whole range of concentration, 0 <= x <= 1. It is shown that the variation in the elastic parameters of Pd-Ag alloys with chemical composition strongly deviates from a simple linear or parabolic trend. The complex electronic origin of these anomalies is demonstrated.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

ab initio calculations

chemical analysis

CPA calculations

crystal structure

Debye temperature

elastic constants

linear muffin-tin orbital method

palladium alloys

silver alloys

total energy

Physics

Fysik

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)