AI Article Synopsis
- Researchers developed an enhanced mapping technique for phase-change materials (PCMs) using advanced ab initio methods, accurately charting all industrially used PCMs.
- They identified seven new PCM candidates for synthetic exploration, which include compositions like SiSbTe and PbAsTe.
- The methodology incorporates structural information into two new descriptors that enable the automatic generation of materials maps based on first-principles calculations, improving the study of PCMs in solid-state science.
Article Abstract
Plotting materials on bi-coordinate maps according to physically meaningful descriptors has a successful tradition in computational solid-state science spanning more than four decades. Equipped with new ab initio techniques introduced in this work, we generate an improved version of the treasure map for phase-change materials (PCMs) as introduced previously by Lencer et al. which, other than before, charts all industrially used PCMs correctly. Furthermore, we suggest seven new PCM candidates, namely SiSb Te , Si Sb Te , SiAs Te , PbAs Te , SiSb Te , Sn As Te , and PbAs Te , to be used as synthetic targets. To realize aforementioned maps based on orbital mixing (or "hybridization") and ionicity coordinates, structural information was first included into an ab initio numerical descriptor for sp orbital mixing and then generalized beyond high-symmetry structures. In addition, a simple, yet powerful quantum-mechanical ionization measure also including structural information was introduced. Taken together, these tools allow for (automatically) generating materials maps solely relying on first-principles calculations. © 2017 Wiley Periodicals, Inc.
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