Assessing Nickel Titanium Binary Systems Using Structural Search Methods and Ab Initio Calculations
| Autor: | A. Bautista-Hernández, Adam Payne, Alessandra Romero, Matthieu J. Verstraete, Logan Lang, Irais Valencia-Jaime |
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| Přispěvatelé: | National Science Foundation (US), Belgian Science Policy Office |
| Rok vydání: | 2021 |
| Předmět: |
Phase transition
Energy Materials science Young's modulus Thermodynamics Binary number 02 engineering and technology Shape-memory alloy 010402 general chemistry 021001 nanoscience & nanotechnology Microstructure 01 natural sciences Sample (graphics) 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy Chemical structure Ab initio quantum chemistry methods Nickel titanium Crystal structures Phonons Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.0c10453 |
| Popis: | Nickel titanium, also know as nitinol, is a prototypical shape memory alloy, a property intimately linked to a phase transition in the microstructure, which allows the meso/macroscopic sample shape to be recovered after thermal cycling. Not much is known about the other alloys in this binary system, which prompted our computational investigation of other compositions. In this work, structures are found by probing the potential energy surfaces of NiTi binary systems using a minima hopping method, in combination with ab initio electronic structure calculations. We find stable structures in 34 different stoichiometries and calculate derived physical properties of the low energy phases. From the results of this analysis a new convex hull is formed that is lower in energy than those in the Materials Project and Open Quantum Materials Databases. Two previously unreported phases are discovered for the NiTi2 and Ni5Ti compositions, and two metastable states in NiTi and NiTi2 shows signs of negative linear compression and negative Poisson ratio, respectively. We acknowledge the computational resources awarded by XSEDE, a project supported by National Science Foundation Grant No. ACI-1053575. We acknowledge the support from the Texas Advances Computer Center (with the Stampede2 and Bridges supercomputers). This work was supported by the DMREF-NSF 1434897, NSF OAC-1740111, and DOE DE-SC0021375 projects. M.J.V. acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15-1/7, T.0103.19, and a sabbatical “OUT” grant at ICN2), ULiege, and the Communauté Française de Belgique (ARC AIMED G.A. 15/19-09) and computational resources from the Consortium des Equipements de Calcul Intensif (FRS-FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545. |
| Databáze: | OpenAIRE |
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