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- W2016036928 abstract "A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes even more challenging for systems with large difference in atomic size and mass. We propose a systematic density functional theory (DFT) based study to predict the ab-initio force constants in random alloys. The method is based on a marriage between special quasirandom structures (SQS) and the augmented space recursion (ASR) to calculate phonon spectra, density of states (DOS) etc. bcc TaW and fcc NiPt alloys are considered as the two distinct test cases. Ta-Ta (W-W) bond distance in the alloy is predicted to be smaller (larger) than those in pure Ta (W), which, in turn, yields stiffer (softer) force constants for Ta (W). Pt-Pt force constants in the alloy, however, are predicted to be softer compared to Ni-Ni, due to a large bond distance of the former. Our calculated force constants, phonon spectra and DOS are compared with experiments and other theoretical results, wherever available. Correct trend of present results for the two alloys pave a path for further future studies in more complex alloy systems." @default.
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- W2016036928 date "2014-02-21" @default.
- W2016036928 modified "2023-09-27" @default.
- W2016036928 title "Interplay of force constants in the lattice dynamics of disordered alloys: Anab initiostudy" @default.
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- W2016036928 doi "https://doi.org/10.1103/physrevb.89.060201" @default.
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