Τίτλος:
A tentative model for estimating the compressibility of rock-salt AgCl xBr1-x alloys
Γλώσσες Τεκμηρίου:
Αγγλικά
Περίληψη:
Ab initio detailed calculations of the elastic properties of AgCl xBr1-x alloys were recently made using density-functional perturbation theory and by employing the virtual crystal approximation or by means of the full potential linearized augmented plane wave method. Here, we suggest a simple theoretical model that enables estimation of isothermal compressibility of these alloys in terms of the elastic data of end-members alone. The calculated values are in satisfactory agreement with the experimental ones. The present model makes use of an early suggestion that interconnects Gibbs energy for the formation and/or migration of defects in solids with bulk properties. © Indian Academy of Sciences.
Συγγραφείς:
Katsika-Tsigourakou, V.
Skordas, E.S.
Περιοδικό:
Pramana - Journal of Physics
Λέξεις-κλειδιά:
Defects in solids; Density-functional perturbation theory; Elastic properties; Full potential linearized augmented plane wave method; Isothermal compressibility; Mixed crystals; Theoretical models; Virtual crystal approximation, Alloys; Calculations; Compressibility; Point defects; Silver halides, Cerium alloys
DOI:
10.1007/s12043-012-0466-3
