Effect of Nb incorporation in Mo BC coatings on structural and
mechanical properties — Ab initio modelling and experiment

J 2024

Effect of Nb incorporation in Mo BC coatings on structural and mechanical properties — Ab initio modelling and experiment

ŽENÍŠEK, Jaroslav, Pavel SOUČEK, Pavel ONDRAČKA, Zsolt CZIGÁNY, Vilma BURŠÍKOVÁ et. al.

Basic information

Original name

Effect of Nb incorporation in Mo BC coatings on structural and mechanical properties — Ab initio modelling and experiment

Authors

ŽENÍŠEK, Jaroslav (203 Czech Republic, guarantor, belonging to the institution), Pavel SOUČEK (203 Czech Republic, belonging to the institution), Pavel ONDRAČKA (203 Czech Republic, belonging to the institution), Zsolt CZIGÁNY, Vilma BURŠÍKOVÁ (203 Czech Republic, belonging to the institution), David HOLEC, Katalin BALÁZSI and Petr VAŠINA (203 Czech Republic, belonging to the institution)

Edition

Acta Materialia, Elsevier Ltd, 2024, 1359-6454

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

20506 Coating and films

Country of publisher

United Kingdom of Great Britain and Northern Ireland

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 9.400 in 2022

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1016/j.actamat.2024.119741

UT WoS

001197717400001

Keywords in English

X2BC; Sputter deposition; Ab initio calculations; Elastic properties

Abstract

V originále

This article presents theoretical and experimental findings on the stability of orthorhombic (Mo1−xNbx)2BC phase in magnetron sputtered coatings, where molybdenum is gradually replaced by niobium. Magnetron co-sputtering of Mo2BC and Nb2BC targets was used to best preserve the metal/non-metal ratio of 1/1. The theoretical calculations were based on replacing Mo atoms in orthorhombic Mo2BC cell, thus creating a (Mo1-xNbx)2BC solid solution. It is predicted to be stable up to 37.5% of Mo atoms replaced by Nb, at which point also the elastic modulus and the shear modulus are the highest. Simultaneously, the enthalpy of formation of this material suggests that it should be more stable than, e.g. the commonly used and studied TiAlN. Experiments have confirmed that orthorhombic (Mo1-xNbx)2BC does not form at high Nb contents, and fcc NbC-like structure was observed instead. All coatings were shown to be columnar with grains in the nanometre range with amorphous regions between the columns. This led to reduced stability of the orthorhombic Mo2BC-like phase compared to the theoretical calculations. At the limit of the stability of the orthorhombic cell, the hardness of the coating was enhanced by 25% and the elastic modulus by 60%. Ab initio calculations indicate that lattice strain is responsible for the mechanical properties’ enhancement.

Links

EH22_010/0003229, research and development project

Name: MSCAfellow5_MUNI

LM2023039, research and development project

Name: Centrum výzkumu a vývoje plazmatu a nanotechnologických povrchových úprav

Investor: Ministry of Education, Youth and Sports of the CR

8J21AT013, research and development project

Name: Studium povlakových materiálů na bázi X-B-C pomocí ab-initio výpočtů

Investor: Ministry of Education, Youth and Sports of the CR, Austria

90254, large research infrastructures

Name: e-INFRA CZ II

Citovat

ŽENÍŠEK, Jaroslav, Pavel SOUČEK, Pavel ONDRAČKA, Zsolt CZIGÁNY, Vilma BURŠÍKOVÁ, David HOLEC, Katalin BALÁZSI and Petr VAŠINA. Effect of Nb incorporation in Mo BC coatings on structural and mechanical properties — Ab initio modelling and experiment. Acta Materialia. Elsevier Ltd, 2024, vol. 268, April 2024, p. 1-12. ISSN 1359-6454. Available from: https://dx.doi.org/10.1016/j.actamat.2024.119741.

@article{2378958,
   author = {Ženíšek, Jaroslav and Souček, Pavel and Ondračka, Pavel and Czigány, Zsolt and Buršíková, Vilma and Holec, David and Balázsi, Katalin and Vašina, Petr},
   article_number = {April 2024},
   doi = {http://dx.doi.org/10.1016/j.actamat.2024.119741},
   keywords = {X2BC; Sputter deposition; Ab initio calculations; Elastic properties},
   language = {eng},
   issn = {1359-6454},
   journal = {Acta Materialia},
   title = {Effect of Nb incorporation in Mo BC coatings on structural and mechanical properties — Ab initio modelling and experiment},
   url = {https://www.sciencedirect.com/science/article/pii/S1359645424000946},
   volume = {268},
   year = {2024}
}

TY  - JOUR
ID  - 2378958
AU  - Ženíšek, Jaroslav - Souček, Pavel - Ondračka, Pavel - Czigány, Zsolt - Buršíková, Vilma - Holec, David - Balázsi, Katalin - Vašina, Petr
PY  - 2024
TI  - Effect of Nb incorporation in Mo BC coatings on structural and mechanical properties — Ab initio modelling and experiment
JF  - Acta Materialia
VL  - 268
IS  - April 2024
SP  - 1-12
EP  - 1-12
PB  - Elsevier Ltd
SN  - 13596454
KW  - X2BC
KW  - Sputter deposition
KW  - Ab initio calculations
KW  - Elastic properties
UR  - https://www.sciencedirect.com/science/article/pii/S1359645424000946
N2  - This article presents theoretical and experimental findings on the stability of orthorhombic (Mo1−xNbx)2BC phase in magnetron sputtered coatings, where molybdenum is gradually replaced by niobium. Magnetron co-sputtering of Mo2BC and Nb2BC targets was used to best preserve the metal/non-metal ratio of 1/1. The theoretical calculations were based on replacing Mo atoms in orthorhombic Mo2BC cell, thus creating a (Mo1-xNbx)2BC solid solution. It is predicted to be stable up to 37.5% of Mo atoms replaced by Nb, at which point also the elastic modulus and the shear modulus are the highest. Simultaneously, the enthalpy of formation of this material suggests that it should be more stable than, e.g. the commonly used and studied TiAlN. Experiments have confirmed that orthorhombic (Mo1-xNbx)2BC does not form at high Nb contents, and fcc NbC-like structure was observed instead. All coatings were shown to be columnar with grains in the nanometre range with amorphous regions between the columns. This led to reduced stability of the orthorhombic Mo2BC-like phase compared to the theoretical calculations. At the limit of the stability of the orthorhombic cell, the hardness of the coating was enhanced by 25% and the elastic modulus by 60%. Ab initio calculations indicate that lattice strain is responsible for the mechanical properties’ enhancement.
ER  -

ŽENÍŠEK, Jaroslav, Pavel SOUČEK, Pavel ONDRAČKA, Zsolt CZIGÁNY, Vilma BURŠÍKOVÁ, David HOLEC, Katalin BALÁZSI and Petr VAŠINA. Effect of Nb incorporation in Mo BC coatings on structural and mechanical properties — Ab initio modelling and experiment. \textit{Acta Materialia}. Elsevier Ltd, 2024, vol.~268, April 2024, p.~1-12. ISSN~1359-6454. Available from: https://dx.doi.org/10.1016/j.actamat.2024.119741.

Detailed Information on Publication Record