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Home » Research » Publications

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Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations

A. Ferrari, A. Paulsen, D. Langenkämper, D. Piorunek, C. Somsen, J. Frenzel, J. Rogal, G. Eggeler, R. Drautz

Physical Review Materials, 3, 103605, (2019)

DOI: 10.1103/PhysRevMaterials.3.103605

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The rapid degradation of the functional properties of many Ti-based alloys is due to the precipitation of the ω phase. In the conventional high-temperature shape memory alloy Ti-Ta, the formation of this phase compromises completely the shape memory effect, and high (>100∘C) transformation temperatures cannot be maintained during cycling. A solution to this problem is the addition of other elements to form Ti-Ta-X alloys, which often modifies the transformation temperatures; due to the largely unexplored space of possible compositions, very few elements are known to stabilize the shape memory effect without decreasing the transformation temperatures below 100∘C. In this study, we use transparent descriptors derived from first-principles calculations to search for new ternary Ti-Ta-X alloys that combine stability and high temperatures. We suggest four alloys with these properties, namely Ti-Ta-Sb, Ti-Ta-Bi, Ti-Ta-In, and Ti-Ta-Sc. Our predictions for the most promising of these alloys, Ti-Ta-Sc, are subsequently fully validated by experimental investigations, the alloy Ti-Ta-Sc showing no traces of ω phase after cycling. Our computational strategy is transferable to other materials and may contribute to suppress ω phase formation in a large class of alloys.

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{"type":"article", "name":"a.ferrari201910", "author":"A. Ferrari and A. Paulsen and D. Langenkämper and D. Piorunek and C. Somsen and J. Frenzel and J. Rogal and G. Eggeler and R. Drautz", "title":"Discovery of \omegafree hightemperature TiTaX shape memory alloys from firstprinciples calculations", "journal":"Physical Review Materials", "volume":"3", "OPTnumber":"10", "OPTmonth":"10", "year":"2019", "OPTpages":"103605", "OPTnote":"", "OPTkey":"phase separation; martensitic phase transition", "DOI":"10.1103/PhysRevMaterials.3.103605"}
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