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research article

Modeling the Ga/As binary system across temperatures and compositions from first principles

Imbalzano, Giulio  
•
Ceriotti, Michele  
June 22, 2021
Physical Review Materials

Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is very hard to achieve transferable empirical models of interactions between the atoms that can reliably predict their behavior across the temperature and composition range that is relevant to the study of the synthesis and properties of III/V nanostructures and devices. We present a machine-learning potential trained on density functional theory reference data that provides a general-purpose model for the GaxAs1-x system. We provide a series of stringent tests that showcase the accuracy of the potential, and its applicability across the whole binary phase space, computing with ab initio accuracy a large number of finite-temperature properties as well as the location of phase boundaries. We also show how a committee model can be used to reliably determine the uncertainty induced by the limitations of the machine-learning model on its predictions, to identify regions of phase space that are predicted with insufficient accuracy, and to iteratively refine the training set to achieve consistent, reliable modeling.

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Type
research article
DOI
10.1103/PhysRevMaterials.5.063804
Web of Science ID

WOS:000664650400001

Author(s)
Imbalzano, Giulio  
Ceriotti, Michele  
Date Issued

2021-06-22

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Materials
Volume

5

Issue

6

Article Number

063804

Subjects

Materials Science, Multidisciplinary

•

Materials Science

•

molecular-dynamics simulation

•

thermal-expansion

•

atomic-structure

•

surface reconstructions

•

heat-capacity

•

gaas

•

liquid

•

performance

•

silicon

•

gallium

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
July 17, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/179944
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