期刊
INTERMETALLICS
卷 102, 期 -, 页码 46-57出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.intermet.2018.08.013
关键词
Shape-memory alloy; Palladium-titanium; Phase transformation; Modified embedded-atom method; Molecular dynamics simulation
资金
- 2018 Research Fund of University of Ulsan
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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