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A reliable prediction of interatomic force constants in disordered alloys isan outstanding problem. This is due to the need for a proper treatment ofmultisite (atleast pair) correlation within a random environment. The situationbecomes even more challenging for systems with large difference in atomic sizeand mass. We propose a systematic density functional theory (DFT) based studyto predict the ab-initio force constants in random alloys. The method is basedon a marriage between special quasirandom structures (SQS) and the augmentedspace 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) thanthose in pure Ta (W), which, in turn, yields stiffer (softer) force constantsfor Ta (W). Pt-Pt force constants in the alloy, however, are predicted to besofter compared to Ni-Ni, due to a large bond distance of the former. Ourcalculated force constants, phonon spectra and DOS are compared withexperiments and other theoretical results, wherever available. Correct trend ofpresent results for the two alloys pave a path for further future studies inmore complex alloy systems.

Interplay of force constants in the lattice dynamics of disordered alloys : An ab-initio study