期刊
PHYSICAL REVIEW B
卷 99, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.99.094107
关键词
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资金
- Deutsche Forschungsgemeinschaft (DFG) [FOR 1766, 200999873]
- Olle Engkvist Foundation
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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