Mahdi Zamani¹, Giulio Imbalzano², Nicolas Tappy¹, Duncan T. L. Alexander^3,4, Sara Martí-Sánchez⁵, Lea Ghisalberti¹, Quentin M. Ramasse^6,7, Martin Friedl¹, Gözde Tütüncüoglu¹, Luca Francaviglia¹, Sebastien Bienvenue², Cécile Hébert^3,8, Jordi Arbiol⁹, Michele Ceriotti^2*, Anna Fontcuberta i Morral^1,10*

1 Laboratory of Semiconductor Materials, Institute of Materials, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne 1015, Switzerland

2 Laboratory of Computational Science and Modeling, Institute of Materials, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne 1015, Switzerland

3 Electron Spectrometry and Microscopy Laboratory, Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne 1015, Switzerland

4 Interdisciplinary Centre for Electron Microscopy (CIME), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne 1015, Switzerland

5 Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus UAB, Bellaterra, Barcelona, Catalonia 08193, Spain

6 School of Chemical and Process Engineering and School of Physics and Astronomy, University of Leeds, Leeds LS2 9JT, UK

7 SuperSTEM Laboratory, SciTech Daresbury Campus, Keckwick Lane, Daresbury WA4 4AD, UK

8 Institute of Materials, Faculty of Engineering, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne 1015, Switzerland

9 ICREA, Pg. Lluís Companys 23, Barcelona, Catalonia 08010, Spain

10 Institute of Physics, Faculty of Basic Sciences, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne 1015, Switzerland

* Corresponding authors emails: michele.ceriotti@epfl.ch, anna.fontcuberta-morral@epfl.ch

DOI10.24435/materialscloud:tx-2p [version v1]

Publication date: Nov 05, 2020

How to cite this record

Mahdi Zamani, Giulio Imbalzano, Nicolas Tappy, Duncan T. L. Alexander, Sara Martí-Sánchez, Lea Ghisalberti, Quentin M. Ramasse, Martin Friedl, Gözde Tütüncüoglu, Luca Francaviglia, Sebastien Bienvenue, Cécile Hébert, Jordi Arbiol, Michele Ceriotti, Anna Fontcuberta i Morral, 3D ordering at the liquid–solid polar interface of nanowires, Materials Cloud Archive 2020.141 (2020), https://doi.org/10.24435/materialscloud:tx-2p

Description

The nature of the liquid–solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal growth. Most of the established models for crystal growth are based on macroscopic thermodynamics, neglecting the atomistic nature of the liquid–solid interface. Here, experimental observations and molecular dynamics simulations are employed to identify the 3D nature of an atomic‐scale ordering of liquid Ga in contact with solid GaAs in a nanowire growth configuration. An interplay between the liquid ordering and the formation of a new bilayer is revealed, which, contrary to the established theories, suggests that the preference for a certain polarity and polytypism is influenced by the atomic structure of the interface. The conclusions of this work open new avenues for the understanding of crystal growth, as well as other processes and systems involving a liquid–solid interface.

Materials Cloud sections using this data

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3D_Ordering_simulations.zip MD5md5:95ca7e14fd00ed5f7d9eba408c9fb3c8	20.1 MiB	Here are provided all of the inputs necessary to reproduce, post-process and visualize the data as in the paper that has been published. A README is available inside, explaining each folder

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External references

Keywords

Molecular dynamics simulations Neural network potential Gallium Arsenide GaAs Ordering at the interface Nanowire Machine learning potential SNSF MARVEL