Substrate Analyzer

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Introduction

The Materials Project (MP) provides a growing collection of first principles property calculations on stable and meta-stable materials. This dataset provides significant opportunities to identify novel materials for functional properties, but little insight on how to synthesize them for further evaluation. The substrate analyzer[1] attempts to make a first step in bridging the computational studies that predict high performing structures and the experimental studies that attempt to verify those theories.

Formalism

The substrate analyzer uses two criteria to identify the most suitable substrates for epitaxy. The first step is an interfacial matching algorithm of Zur and McGill [2]. It identifies matching super lattices within a tolerance on the planes of the substrate and film. It restricts this search to matching interfacial areas less than 400 Å2 and allows for a restricted level of misfit between the two super-lattices. If an elastic tensor is available for the film[3], the elastic energy, due to conforming the substrate super lattice to the film super lattice, is calculated. Thus the interfacial matching area approximates as a entropic filter while the elastic energy of the film approximates an enthalpic filter.

Method

The substrate analyzer algorithm has been integrated into the Pymatgen[4] package and is available for anyone to use. It is often useful to be able to preliminarily screen materials based on expected substrate stability. For this reason, we have included the lowest area match for 82 easily accessible single crystal substrates into each material page. This allows for a quick initial screening on materials through the Materials Project interface.


References

  1. Hong Ding, Shyam S. Dwaraknath, Lauren Garten, Paul Ndione, David Ginley, and Kristin A. Persson (2016) Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection. ACS Applied Materials & Interfaces 8 (20), 13086-13093 DOI: 10.1021/acsami.6b01630
  2. Zur, A.; McGill, T.Lattice match: An application to heteroepitaxy J. Appl. Phys. 1984, 55, 378– 386, DOI: 10.1063/1.333084
  3. de Jong M, Chen W, Angsten T, Jain A, Notestine R, Gamst A, Sluiter M, Ande CK, van der Zwaag S, Plata JJ, Toher C, Curtarolo S, Ceder G, Persson KA, Asta M (2015) Charting the complete elastic properties of inorganic crystalline compounds. Scientific Data 2: 150009.
  4. Ong, S. P.; Richards, W. D.; Jain, A.; Hautier, G.; Kocher, M.; Cholia, S.; Gunter, D.; Chevrier, V. L.; Persson, K. A.; Ceder, G.Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Comput. Mater. Sci. 2013, 68, 314– 319, DOI: 10.1016/j.commatsci.2012.10.028

Authors

  1. Shyam Dwaraknath
  2. Donny Winston