The Use of DFT-Based ab-initio Technique to Determine the Stability Difference in B2 Ti-PGM Compounds
Ramogohlo Diale,
Duduzile Nkomo,
Bongani Ngobe
et al.
Abstract:In this chapter, the density functional theory (DFT) based first-principles approach is used to predict the underlying lattice properties associated with the phase transformation and stability of B2 phase in titanium-platinum group metal (Ti-PGM) compounds. This ab- initio technique provides a good platform to accurately explore phase stability variation between the successful Ti-PGM shape memory alloys (SMAs) (Ti50M50, M = Rh, Pd, Ir, Pt) and other B2 Ti-PGM compounds that do not show any shape memory effect … Show more
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