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First-principles characterization of reversible martensitic transformations
Ruhr Univ Bochum, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr Univ Bochum, Germany.ORCID iD: 0000-0002-1379-6656
Ruhr Univ Bochum, Germany.
Ruhr Univ Bochum, Germany.
2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 9, article id 094107Article in journal (Refereed) Published
Abstract [en]

Reversible martensitic transformations (MTs) are the origin of many fascinating phenomena, including the famous shape memory effect. In this work, we present a fully ab initio procedure to characterize MTs in alloys and to assess their reversibility. Specifically, we employ ab initio molecular dynamics data to parametrize a Landau expansion for the free energy of the MT. This analytical expansion makes it possible to determine the stability of the high- and low-temperature phases, to obtain the Ehrenfest order of the MT, and to quantify its free energy barrier and latent heat. We apply our model to the high-temperature shape memory alloy Ti-Ta, for which we observe remarkably small values for the metastability region (the interval of temperatures in which the high-and low-temperature phases are metastable) and for the barrier: these small values are necessary conditions for the reversibility of MTs and distinguish shape memory alloys from other materials.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 99, no 9, article id 094107
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-156095DOI: 10.1103/PhysRevB.99.094107ISI: 000461949200001OAI: oai:DiVA.org:liu-156095DiVA, id: diva2:1302145
Note

Funding Agencies|Deutsche Forschungsgemeinschaft (DFG) [FOR 1766, 200999873]; Olle Engkvist Foundation

Available from: 2019-04-03 Created: 2019-04-03 Last updated: 2019-06-28

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