Atomistic simulations of PdTi high-temperature shape-memory alloys. (November 2018)

• Record Type: Journal Article
• Authors: Ko, Won-Seok; Jeon, Jong Bae
• Is Part Of: Intermetallics. Volume 102(2018:Nov.)
• Page Start: 46
• Page End: 57
• Publication Date: 2018-11
• Subjects: Shape-memory alloy -- Palladium-titanium -- Phase transformation -- Modified embedded-atom method -- Molecular dynamics simulation; Intermetallic compounds -- Metallography -- Periodicals; Metallic glasses -- Periodicals; Composés intermétalliques -- Métallographie -- Périodiques; 669.94
• DOI: 10.1016/j.intermet.2018.08.013
• Languages: English
• ISSNs: 0966-9795

Abstract

Abstract: 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. Highlights: An interatomic potential for the palladium-titanium high-temperature shape-memory alloys is now available. Temperature- and stress-induced martensitic phase transformations are studied using molecular dynamics simulations. Nanocrystalline cells indicate the full recovery of the initial structure after thermal and mechanical cyclic loadings.