Journal article

Monoclinic angle, shear response, and minimum energy pathways of NiTiCu martensite phases from ab initio calculations

Sam Bakhtiari, Jefferson Zhe Liu, Yinong Liu, Hong Yang

Acta Materialia | Elsevier | Published : 2019


Ti50Ni50-xCux alloys are observed to exhibit multiple martensitic transformations from B2 to an orthorhombic B19 and a monoclinic B19′ phase. In addition, DFT calculations have predicted a B19ʺ phase with a higher monoclinic angle as the thermodynamically stable ground state. This study investigated the effects of Cu content and shear stress on the monoclinic angles, phase stabilities of the various martensites, the minimum energy pathways, and the relative total energies among the phases in this pseudo-equiatomic Ti(Ni50-xCux) system. A new monoclinic phase (B19M) with a monoclinic angle lower than that of B19′ was found at above a critical Cu content. This confirms the formation of an inte..

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University of Melbourne Researchers


Awarded by Australian Research Council

Funding Acknowledgements

We wish to acknowledge the financial support to this work from the Australian Research Council in grant 180101955. 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.