SCIENCE@home

Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference.

Ryosuke Jinnouchi,J. Lahnsteiner,F. Karsai,G. Kresse,M. Bokdam

Published 2019 in Physical Review Letters

ABSTRACT

Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding years of computing time. Here we present an on-the-fly machine learning scheme that generates force fields automatically during molecular dynamics simulations. This opens up the required time and length scales, while retaining the distinctive chemical precision of first principles methods and minimizing the need for human intervention. The method is widely applicable to multielement complex systems. We demonstrate its predictive power on the entropy driven phase transitions of hybrid perovskites, which have never been accurately described in simulations. Using machine learned potentials, isothermal-isobaric simulations give direct insight into the underlying microscopic mechanisms. Finally, we relate the phase transition temperatures of different perovskites to the radii of the involved species, and we determine the order of the transitions in Landau theory.

PUBLICATION RECORD

CITATION MAP

EXTRACTION MAP

CLAIMS

  • No claims are published for this paper.

CONCEPTS

  • No concepts are published for this paper.

REFERENCES

Showing 1-33 of 33 references · Page 1 of 1

CITED BY

Showing 1-100 of 423 citing papers · Page 1 of 5

12345
Next