Determining the Optimal Phase-Change Material via High-Throughput Calculations
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MRS Advances © 2019 Materials Research Society DOI: 10.1557/adv.2019.235
Determining the Optimal Phase-Change Material via High-Throughput Calculations Nicholas A. Pike*, 1, Amina Matt2, and Ole M. Løvvik1, 3
1
Center for Materials Science and Nanotechnology, University of Oslo, NO-0349 Oslo, Norway
2
3
Institute of Materials, Swiss Federal Institute of Technology, Lausanne, Switzerland
SINTEF Materials Science, Forskningsveien 1, NO-0314 Oslo, Norway *
[email protected]
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 phasechange 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 phasechange material in which we predict the ideal composition and compare it to experimental results.
INTRODUCTION: The discovery and understanding of phase-change materials is important due to the ever-growing presence of these materials in energy and medical applications. Phasechange materials can be exploited for energy storage [1, 2], medical devices [3], and as materials for energy conversion applications [4, 5] when magnetic [6], dielectric [7], or transport properties [8] of the material change due to the phase transition. Finding new systems is normally a time-consuming and expensive process. Not only do many samples need to be prepared and analysed, but one frequently needs to repeat this process several times to find the ideal composition with the preferred physical or mechanical property.
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Experimentally, there have been many investigations into solid-to-solid state phase-change materials which undergo a martensitic phase transformation [9, 10, 11, 12] and therefore a change in the crystal structure. These transformations are diffusionless and may be highly-reversible due to a high level of geometric compatibility between the phases [13, 14]. Theoretical and mathematical efforts [13, 15] to describe this geometric compatibility via a set of mathematical equations have led to a set of conditions known as the “cofactor conditions”. By satisfying the cofactor conditions, a material can form an exact interface between the phases during the phase transformation and thus has the lowest possible elastic interface energy [15]. Therefore, b
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