Machine learning-driven synthesis of TiZrNbHfTaC5 high-entropy carbide
Synthesis of high-entropy carbides (HEC) requires high temperatures that can be provided by electric arc plasma method. However, the formation temperature of a single-phase sample remains unknown. Moreover, under some temperatures multi-phase structures can emerge. In this work, we developed an approach for a controllable synthesis of HEC TiZrNbHfTaC5 based on theoretical and experimental techniques. We used Canonical Monte Carlo (CMC) simulations with the machine learning interatomic potentials to determine the temperature conditions for the formation of single-phase and multi-phase samples. In full agreement with the theory, the single-phase sample, produced with electric arc discharge, was observed at 2000 K. Below 1200 K, the sample decomposed into (Ti-Nb-Ta)C, and a mixture of (Zr-Hf-Ta)C, (Zr-Nb-Hf)C, (Zr-Nb)C, and (Zr-Ta)C. Our results demonstrate the conditions for the formation of HEC and we anticipate that our approach can pave the way towards targeted synthesis of multicomponent materials.
TY - JOUR
DO - 10.1038/s41524-022-00955-9
UR - http://dx.doi.org/10.1038/s41524-022-00955-9
TI - Machine learning-driven synthesis of TiZrNbHfTaC5 high-entropy carbide
T2 - npj Computational Materials
AU - Pak, Alexander Ya.
AU - Sotskov, Vadim
AU - Gumovskaya, Arina A.
AU - Vassilyeva, Yuliya Z.
AU - Bolatova, Zhanar S.
AU - Kvashnina, Yulia A.
AU - Mamontov, Gennady Ya.
AU - Shapeev, Alexander V.
AU - Kvashnin, Alexander G.
PY - 2023
DA - 2023/01/13
PB - Springer Science and Business Media LLC
IS - 1
VL - 9
SN - 2057-3960
ER -
@article{Pak_2023,
doi = {10.1038/s41524-022-00955-9},
url = {https://doi.org/10.1038%2Fs41524-022-00955-9},
year = 2023,
month = {jan},
publisher = {Springer Science and Business Media {LLC}},
volume = {9},
number = {1},
author = {Alexander Ya. Pak and Vadim Sotskov and Arina A. Gumovskaya and Yuliya Z. Vassilyeva and Zhanar S. Bolatova and Yulia A. Kvashnina and Gennady Ya. Mamontov and Alexander V. Shapeev and Alexander G. Kvashnin},
title = {Machine learning-driven synthesis of {TiZrNbHfTaC}5 high-entropy carbide},
journal = {npj Computational Materials}
}