• Open Access

Evolutionary construction of a formation-energy convex hull: Practical scheme and application to a carbon-hydrogen binary system

Takahiro Ishikawa and Takashi Miyake
Phys. Rev. B 101, 214106 – Published 8 June 2020

Abstract

We present an evolutionary construction technique of formation-energy convex hull to search for thermodynamically stable compounds. In this technique, candidates with a wide variety of chemical compositions and crystal structures are created by systematically applying evolutionary operators, “mating,” “mutation,” and “adaptive mutation,” to two target compounds, and the convex hull is directly updated through the evolution. We applied the technique to carbon-hydrogen binary system at 10 GPa and obtained 15 hydrocarbons within the convex hull distance less than 0.5 mRy/atom: graphane, polybutadiene, polyethylene, butane, ethane, methane, three molecular compounds of ethane and methane, and six molecular compounds of methane and hydrogen. These results suggest that our evolutionary construction technique is useful for the exploration of stable phases under extreme conditions and the synthesis of new compounds.

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  • Received 12 March 2020
  • Revised 19 May 2020
  • Accepted 28 May 2020

DOI:https://doi.org/10.1103/PhysRevB.101.214106

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Takahiro Ishikawa1,* and Takashi Miyake1,2

  • 1ESICMM, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
  • 2CD-FMat, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

  • *ISHIKAWA.Takahiro@nims.go.jp

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Vol. 101, Iss. 21 — 1 June 2020

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