Journal of Physical Chemistry Letters, volume 8, issue 4, pages 755-764
Computational Search for Novel Hard Chromium-Based Materials
3
Department
of Geosciences and Center for Materials by Design, Institute for Advanced
Computational Science, State University of New York, Stony Brook, New York 11794-2100, United States
|
Publication type: Journal Article
Publication date: 2017-01-31
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.7
ISSN: 19487185, 19487185
Physical and Theoretical Chemistry
General Materials Science
Abstract
Nitrides, carbides, and borides of transition metals are an attractive class of hard materials. Our recent preliminary explorations of the binary chemical compounds indicated that chromium-based materials are among the hardest transition metal compounds. Motivated by this, here we explore in detail the binary Cr-B, Cr-C, and Cr-N systems using global optimization techniques. Calculated enthalpy of formation and hardness of predicted materials were used for Pareto optimization to define the hardest materials with the lowest energy. Our calculations recover all numerous known stable compounds (except Cr23C6 with its large unit cell) and discover a novel stable phase Pmn21-Cr2C. We resolve the structure of Cr2N and find it to be of anti-CaCl2 type (space group Pnnm). Many of these phases possess remarkable hardness, but only CrB4 is superhard (Vickers hardness 48 GPa). Among chromium compounds, borides generally possess the highest hardnesses and greatest stability. Under pressure, we predict stabilization of a layered TMDC-like phase of Cr2N, a WC-type phase of CrN, and a new compound CrN4. Nitrogen-rich chromium nitride CrN4 is a high-energy-density material featuring polymeric nitrogen chains. In the presence of metal atoms (e.g., Cr), polymerization of nitrogen takes place at much lower pressures; CrN4 becomes stable at ∼15 GPa (cf. 110 GPa for synthesis of pure polymeric nitrogen).
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Citations by publishers
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1 publication, 1.64%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Kvashnin A. G. et al. Computational Search for Novel Hard Chromium-Based Materials // Journal of Physical Chemistry Letters. 2017. Vol. 8. No. 4. pp. 755-764.
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Kvashnin A. G., Oganov A. R., Samtsevich A. I., Allahyari Z. Computational Search for Novel Hard Chromium-Based Materials // Journal of Physical Chemistry Letters. 2017. Vol. 8. No. 4. pp. 755-764.
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TY - JOUR
DO - 10.1021/acs.jpclett.6b02821
UR - https://doi.org/10.1021/acs.jpclett.6b02821
TI - Computational Search for Novel Hard Chromium-Based Materials
T2 - Journal of Physical Chemistry Letters
AU - Samtsevich, Artem I.
AU - Kvashnin, Alexander G.
AU - Oganov, A. R.
AU - Allahyari, Zahed
PY - 2017
DA - 2017/01/31 00:00:00
PB - American Chemical Society (ACS)
SP - 755-764
IS - 4
VL - 8
SN - 1948-7185
SN - 1948-7185
ER -
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@article{2017_Kvashnin,
author = {Artem I. Samtsevich and Alexander G. Kvashnin and A. R. Oganov and Zahed Allahyari},
title = {Computational Search for Novel Hard Chromium-Based Materials},
journal = {Journal of Physical Chemistry Letters},
year = {2017},
volume = {8},
publisher = {American Chemical Society (ACS)},
month = {jan},
url = {https://doi.org/10.1021/acs.jpclett.6b02821},
number = {4},
pages = {755--764},
doi = {10.1021/acs.jpclett.6b02821}
}
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Kvashnin, Alexander G., et al. “Computational Search for Novel Hard Chromium-Based Materials.” Journal of Physical Chemistry Letters, vol. 8, no. 4, Jan. 2017, pp. 755-764. https://doi.org/10.1021/acs.jpclett.6b02821.