Ab initio prediction of phase stability of martensitic structures in binary NiTi under hydrostatic tension
S Bakhtiari, JZ Liu, BS Shariat, Y Liu, H Yang
Physica Scripta | IOP Publishing | Published : 2020
Near-equiatomic NiTi is known to exhibit multiple martensitic allotropes, including B19′, B19″ and base-centred orthorhombic (BCO). Formation of these martensites is associated with volume expansions, thus hydrostatic loading has direct influence on the stability, ground-state, transformation pathways and the structures of these phases. This work was conducted to clarify some uncertainties in the literature concerning the effect of hydrostatic tension on these properties of the martensite allotropes using the generalised solid-state nudge elastic band method implemented in density functional theory. It was found that higher hydrostatic compression favours phases of lower specific volumes, an..View full abstract
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Awarded by Australian Research Council
We wish to acknowledge the financial support to this work from the Australian Research Council in grant DP180101744 and DE150101795. This work was supported by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia, and by National Computational Infrastructure.