Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys

Tanmoy Chakraborty, Jutta Rogal, and Ralf Drautz
Phys. Rev. B 94, 224104 – Published 19 December 2016; Erratum Phys. Rev. B 95, 219905 (2017)

Abstract

The martensitic start temperature Ms is one of the key characteristics of shape memory materials. High-temperature shape memory alloys are a special class of materials where transformation temperatures between the martensite and austenite phase above 373 K are desirable. For the design of new high-temperature shape memory alloys it is therefore important to understand and predict the dependence of Ms on the composition of the material. Using density functional theory in combination with the quasiharmonic Debye model, we evaluate the different contributions to the free energy to determine the transition temperature T0 over a wide range of compositions in Ti-Ta alloys. Our approach provides physical insight into the various contributions that explain the strong composition dependence of Ms that is observed experimentally. Based on our calculations, we identify the relative phase stability at T=0 K and the vibrational entropy difference between the involved phases as critical parameters to predict changes in T0. We propose a simple, one-dimensional descriptor to estimate the transition temperature that can be used in the identification of new alloys suitable for high-temperature shape memory applications.

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  • Received 21 October 2016

DOI:https://doi.org/10.1103/PhysRevB.94.224104

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Erratum

Authors & Affiliations

Tanmoy Chakraborty*, Jutta Rogal, and Ralf Drautz

  • Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, 44780 Bochum, Germany

  • *tanmoy.chakraborty@rub.de

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Issue

Vol. 94, Iss. 22 — 1 December 2016

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