Anti-precursor effect of Fe on martensitic transformation in TiNi alloys
The lack of information about point defects presents a big hurdle to a complete understanding of the premartensitic phenomena in shape memory alloys. Using first-principles density functional theory calculations, we have studied the behavior of substitutional Fe in both B2 and R phases of Ti50Ni50−x...
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Published in | Acta materialia Vol. 104; pp. 18 - 24 |
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Language | English |
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Abstract | The lack of information about point defects presents a big hurdle to a complete understanding of the premartensitic phenomena in shape memory alloys. Using first-principles density functional theory calculations, we have studied the behavior of substitutional Fe in both B2 and R phases of Ti50Ni50−xFex, at different concentrations. We show that with no need of aggregation, an Fe atom can incur a drastic atomic scale local lattice distortion in the R phase and makes its nearest neighbor environment like an intermediate structure between B2 and R. In addition, its solution energy is lower in B2 than in R phase, indicating that Fe tends to stabilize the austenite against the martensite. This means that Fe exerts an anti-precursor effect in the B2 to R transformation, in contrast to the assumption that Fe fosters the growth of R-like nanodomains. The Fe–Fe interaction is very weakly attractive in both phases, suggesting that only short-range variation in concentration is possible and the formation of precipitates is unlikely. The difference in cohesive energy of B2 and R phases, and the martensitic transformation temperature as well, decreases with the increasing Fe concentration, until the Fe content exceeds a critical level at which point the R phase turns into B2 phase automatically and the martensitic transformation is suppressed altogether. Such a complete suppression is an excellent analogue to the concept of frozen strain glass. Since Fe atoms at different Ni sites in R phase have divergent solution energy, the anti-precursor effect of Fe may vary at different spot in the material, and so will be the local transformation temperature.
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AbstractList | The lack of information about point defects presents a big hurdle to a complete understanding of the premartensitic phenomena in shape memory alloys. Using first-principles density functional theory calculations, we have studied the behavior of substitutional Fe in both B2 and R phases of Ti50Ni50-x Fe x , at different concentrations. We show that with no need of aggregation, an Fe atom can incur a drastic atomic scale local lattice distortion in the R phase and makes its nearest neighbor environment like an intermediate structure between B2 and R. In addition, its solution energy is lower in B2 than in R phase, indicating that Fe tends to stabilize the austenite against the martensite. This means that Fe exerts an anti-precursor effect in the B2 to R transformation, in contrast to the assumption that Fe fosters the growth of R-like nanodomains. The Fe-Fe interaction is very weakly attractive in both phases, suggesting that only short-range variation in concentration is possible and the formation of precipitates is unlikely. The difference in cohesive energy of B2 and R phases, and the martensitic transformation temperature as well, decreases with the increasing Fe concentration, until the Fe content exceeds a critical level at which point the R phase turns into B2 phase automatically and the martensitic transformation is suppressed altogether. Such a complete suppression is an excellent analogue to the concept of frozen strain glass. Since Fe atoms at different Ni sites in R phase have divergent solution energy, the anti-precursor effect of Fe may vary at different spot in the material, and so will be the local transformation temperature. The lack of information about point defects presents a big hurdle to a complete understanding of the premartensitic phenomena in shape memory alloys. Using first-principles density functional theory calculations, we have studied the behavior of substitutional Fe in both B2 and R phases of Ti50Ni50−xFex, at different concentrations. We show that with no need of aggregation, an Fe atom can incur a drastic atomic scale local lattice distortion in the R phase and makes its nearest neighbor environment like an intermediate structure between B2 and R. In addition, its solution energy is lower in B2 than in R phase, indicating that Fe tends to stabilize the austenite against the martensite. This means that Fe exerts an anti-precursor effect in the B2 to R transformation, in contrast to the assumption that Fe fosters the growth of R-like nanodomains. The Fe–Fe interaction is very weakly attractive in both phases, suggesting that only short-range variation in concentration is possible and the formation of precipitates is unlikely. The difference in cohesive energy of B2 and R phases, and the martensitic transformation temperature as well, decreases with the increasing Fe concentration, until the Fe content exceeds a critical level at which point the R phase turns into B2 phase automatically and the martensitic transformation is suppressed altogether. Such a complete suppression is an excellent analogue to the concept of frozen strain glass. Since Fe atoms at different Ni sites in R phase have divergent solution energy, the anti-precursor effect of Fe may vary at different spot in the material, and so will be the local transformation temperature. [Display omitted] |
Author | Niu, J.G. Geng, W.T. |
Author_xml | – sequence: 1 givenname: J.G. surname: Niu fullname: Niu, J.G. organization: School of Materials Science & Engineering, University of Science and Technology Beijing, Beijing 100083, China – sequence: 2 givenname: W.T. surname: Geng fullname: Geng, W.T. email: geng@ustb.edu.cn organization: School of Materials Science & Engineering, University of Science and Technology Beijing, Beijing 100083, China |
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CitedBy_id | crossref_primary_10_3390_ma16237395 crossref_primary_10_1016_j_intermet_2017_01_008 crossref_primary_10_1038_s41598_017_16574_0 crossref_primary_10_1103_PhysRevMaterials_7_085002 crossref_primary_10_3390_met10070874 |
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Keywords | Martensitic transformation Shape memory alloys Premartensitic phenomena Ab initio calculations Strain glass |
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Snippet | The lack of information about point defects presents a big hurdle to a complete understanding of the premartensitic phenomena in shape memory alloys. Using... |
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SubjectTerms | Ab initio calculations Atomic structure Energy of solution Intermetallics Martensitic transformation Martensitic transformations Nanostructure Nickel titanides Phases Premartensitic phenomena Shape memory alloys Strain glass Titanium base alloys |
Title | Anti-precursor effect of Fe on martensitic transformation in TiNi alloys |
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