Materials informatics based on evolutionary algorithms: Application to search for superconducting hydrogen compounds

Takahiro Ishikawa; Takashi Miyake; Katsuya Shimizu

doi:10.1103/PhysRevB.100.174506

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Materials informatics based on evolutionary algorithms: Application to search for superconducting hydrogen compounds

Takahiro Ishikawa, Takashi Miyake, Katsuya Shimizu

DOI 10.1103/PhysRevB.100.174506 · Physical Review B

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Abstract

We present a materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programing. This method consists of five stages: (i) collection of physical and chemical property data, (ii) development of superconductivity predictor based on the collected data by a genetic programing, (iii) prediction of potential candidates for high temperature superconductivity by regression analysis, (iv) crystal structure search of the candidates by a genetic algorithm, and (v) validation of the superconductivity by first-principles calculations. By repeatedly performing the process as (i) → (ii) → (iii) → (iv) → (v) → (i) →⋯, the database and predictor are further improved, which leads to an efficient search for superconducting materials. Using the first-principles data of binary hydrogen compounds, many of which have not been experimentally realized yet, we applied this method to hypothetical ternary ones and predicted KScH12 with a modulated hydrogen cage showing the superconducting critical temperature of 122 K at 300 GPa and GaAsH6 showing 98 K at 180 GPa.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
KScH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	122	300 GPa	unknown
GaAsH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	98	180 GPa	unknown
H2S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	155 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	250	170 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	260	190 GPa	unknown
YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	265	250 GPa	unknown
MgH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	263	300 GPa	unknown
CaH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	206	150 GPa	unknown
AcH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	204	200 GPa	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	204	200 GPa	unknown