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Determining the Optimal Phase-Change Material via High-Throughput Calculations

Published online by Cambridge University Press:  14 May 2019

Nicholas A. Pike ,
Amina Matt  and
Ole M. Løvvik
Nicholas A. Pike*
Affiliation:
Center for Materials Science and Nanotechnology, University of Oslo, NO-0349 Oslo, Norway
Amina Matt
Affiliation:
Institute of Materials, Swiss Federal Institute of Technology, Lausanne, Switzerland
Ole M. Løvvik
Affiliation:
Center for Materials Science and Nanotechnology, University of Oslo, NO-0349 Oslo, Norway SINTEF Materials Science, Forskningsveien 1, NO-0314 Oslo, Norway
*
*Nicholas.pike@smn.uio.no
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Abstract

The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase- change material for a given alloy composed of three elements. Using first-principles calculations, within a high-throughput framework, the ideal composition of a phase-change material between any two assumed phases can be determined. This ideal composition minimizes the interface strain during the structural transformation. Then one can target this ideal composition experimentally to produce alloys with low mechanical failure rates for a potentially wide variety of applications. Here we will provide evidence of the effectiveness of our calculations for a well-known phase- change material in which we predict the ideal composition and compare it to experimental results.

Keywords

modelingphase transformationshape memory

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Type
Articles
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MRS Advances , Volume 4 , Issue 50: Broader Impact/Characterization, Processing and Theory , 2019 , pp. 2679 - 2687
Copyright
Copyright © Materials Research Society 2019 

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