Non-classical nucleation of zinc oxide from a physically-motivated machine-learning approach
@inproceedings{Laurens2021NonclassicalNO, title={Non-classical nucleation of zinc oxide from a physically-motivated machine-learning approach}, author={Ga{\'e}tan Laurens and Jacek Goniakowski and Julien Lam}, year={2021} }
Observing non-classical nucleation pathways remains challenging in simulations of complex materials with technological interests. This is because it requires very accurate force fields that can capture the whole complexity of their underlying interatomic interactions and an advanced structural analysis able to discriminate between competing crystalline phases. HereWe first describe how we used the Physical LassoLars Interaction Potentials technique to create a machine-learning force field for zinc…
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References
SHOWING 1-10 OF 207 REFERENCES
Incorporation of Monovalent Ions in ZnO and Their Influence on Varistor Degradation
- Materials Science
- 1993
An atomistic simulation technique has been used to predict the spatial arrangement of the dopant species sodium, lithium, and chlorine within the zinc oxide lattice. The alkaline oxides are…
Generalized neural-network representation of high-dimensional potential-energy surfaces.
- Computer SciencePhysical review letters
- 2007
A new kind of neural-network representation of DFT potential-energy surfaces is introduced, which provides the energy and forces as a function of all atomic positions in systems of arbitrary size and is several orders of magnitude faster than DFT.
Phys
- Rev. Lett. 98, 146401
- 2007
Automated free-energy calculation from atomistic simulations
- ChemistryPhysical Review Materials
- 2021
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ…
Compact atomic descriptors enable accurate predictions via linear models.
- Computer ScienceThe Journal of chemical physics
- 2021
This work probes the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion, and uses both principal component analysis and least absolute shrinkage operator regression for energy fitting on six single-element datasets.
Nonclassical Nucleation Pathways in Stacking-Disordered Crystals
- Materials SciencePhysical Review X
- 2021
The nucleation of crystals from the liquid melt is often characterized by a competition between different crystalline structures or polymorphs, and can result in nuclei with heterogeneous…
Is Ice Nucleation by Organic Crystals Nonclassical? An Assessment of the Monolayer Hypothesis of Ice Nucleation.
- Physics, Materials ScienceJournal of the American Chemical Society
- 2021
The structure of interfacial water and its role in ice nucleation at ambient pressure on phloroglucinol dihydrate, the paradigmatic example of outstanding ice nucleating organic crystal, is elucidated using molecular simulations and it is predicted that the fully ordered, crystalline monolayer nucleates ice above -2 °C and could be responsible for the exceptional ice nucleations by the organic crystal at high pressures.
An Artificial Neural Network Reveals the Nucleation Mechanism of a Binary Colloidal AB13 Crystal
- Materials ScienceACS nano
- 2021
It is shown that AB13 crystal nucleation proceeds via a coassembly process where large spheres and icosahedral small-sphere clusters simultaneously attach to the nucleus, lending strong support for a classical pathway that is well-described by classical nucleation theory, even though the binary fluid phase is highly structured and exhibits local regions of high bond orientational order.
General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer.
- PhysicsAccounts of chemical research
- 2021
Fourth-generation high-dimensional neural network potentials can be obtained by combining the concepts of CENT and second-generation HDNNPs, which allow for a highly accurate description of systems where nonlocal charge transfer is important.