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First-principles characterization of reversible martensitic transformations

A. Ferrari, D. Sangiovanni, J. Rogal, R. Drautz

Physical Review B, 99, 094107, (2019)

DOI: 10.1103/PhysRevB.99.094107

Download: BibTEX

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.

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{"type":"article", "name":"a.ferrari20193", "author":"A. Ferrari and D. Sangiovanni and J. Rogal and R. Drautz", "title":"Firstprinciples characterization of reversible martensitic transformations", "journal":"Physical Review B", "volume":"99", "OPTnumber":"9", "OPTmonth":"3", "year":"2019", "OPTpages":"094107", "OPTnote":"", "OPTkey":"ferroelasticity; first order phase transitions; martensitic phase transition; shape memory effect; solid-solid transformations; structural order parameter; actuating materials; disordered alloys; shape-memory materials; transition-metal alloys; density fu", "DOI":"10.1103/PhysRevB.99.094107"}
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