  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 compounds 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.
