Atomistic simulations of PdTi high-temperature shape-memory alloys

WS Ko and JB Jeon, INTERMETALLICS, 102, 46-57 (2018).

DOI: 10.1016/j.intermet.2018.08.013

Martensitic phase transformations in palladium-titanium high-temperature shape-memory alloys (HTSMA) are studied using molecular dynamics simulations. On the basis of the second nearest-neighbor modified embedded atom method formalism, an interatomic potential for the binary palladium-titanium system is determined by improving the unary descriptions of pure palladium. The developed interatomic potential accurately reproduces physical properties at the equiatomic composition and the resultant temperature- and stress-induced phase transformations between B2 austenite and B19 martensite structures. Subsequent large- scale molecular dynamics simulations demonstrate that the developed potential can be successfully utilized to investigate atomic details of phase transformations in nanocrystalline palladium-titanium alloys.

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