Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials

Zálešák, J.; Arndt, M.; Polcik, P.; Holec, D.; Mayrhofer, P. H.

doi:10.1063/1.4931665

Title: Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials

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Abstract

The formation of transfer material products on coated cutting and forming tools is a major failure mechanism leading to various sorts of wear. To describe the atomistic processes behind the formation of transfer materials, we use ab initio to study the adsorption energy as well as the implantation barrier of Al and Fe atoms for (001)-oriented surfaces of TiN, Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, CrN, and Cr{sub 0.90}Si{sub 0.10}N. The interactions between additional atoms and nitride-surfaces are described for pure adhesion, considering no additional stresses, and for the implantation barrier. The latter, we simplified to the stress required to implant Al and Fe into sub-surface regions of the nitride material. The adsorption energies exhibit pronounced extrema at high-symmetry positions and are generally highest at nitrogen sites. Here, the binary nitrides are comparable to their ternary counterparts and the average adhesive energy is higher (more negative) on CrN than TiN based systems. Contrary, the implantation barrier for Al and Fe atoms is higher for the ternary systems Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, and Cr{sub 0.90}Si{sub 0.10}N than for their binary counterparts TiN and CrN. Based on our results, we can conclude that TiN based systems outperform CrN based systemsmore »« less

Authors:

Zálešák, J. ^[1]; Arndt, M. ^[2]; Polcik, P. ^[3]; Holec, D. ^[4]; Mayrhofer, P. H. ^[4]

Erich Schmid Institute for Materials Science, Austria Academy of Science, A-8700 Leoben (Austria)
Oerlikon Balzers, Oerlikon Surface Solutions AG, LI-9496 Balzers (Liechtenstein)
Plansee Composite Materials GmbH, D-86983 Lechbruck am See (Germany)
Christian Doppler Laboratory for Application Oriented Coating Development at the Institute of Materials Science and Technology, TU Wien, A-1040 Wien (Austria)

Publication Date:: Mon Sep 28 00:00:00 EDT 2015

OSTI Identifier:: 22492749

Resource Type:: Journal Article

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 118; Journal Issue: 12; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADHESION; ADSORPTION; ATOMS; CHROMIUM NITRIDES; COATINGS; FAILURES; INTERACTIONS; INTERFACES; LAYERS; STRESSES; SUBSTRATES; SURFACES; TITANIUM NITRIDES; WEAR

Citation Formats


                    Riedl, H., E-mail: helmut.riedl@tuwien.ac.at, Zálešák, J., Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben, Arndt, M., Polcik, P., Holec, D., Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben, Mayrhofer, P. H., and Institute of Materials Science and Technology, TU Wien, A-1040 Vienna. Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials.  United States: N. p., 2015. 
        Web.  doi:10.1063/1.4931665.

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                    Riedl, H., E-mail: helmut.riedl@tuwien.ac.at, Zálešák, J., Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben, Arndt, M., Polcik, P., Holec, D., Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben, Mayrhofer, P. H., & Institute of Materials Science and Technology, TU Wien, A-1040 Vienna. Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials.  United States.  https://doi.org/10.1063/1.4931665

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                    Riedl, H., E-mail: helmut.riedl@tuwien.ac.at, Zálešák, J., Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben, Arndt, M., Polcik, P., Holec, D., Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben, Mayrhofer, P. H., and Institute of Materials Science and Technology, TU Wien, A-1040 Vienna. 2015.  
        "Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials".  United States.  https://doi.org/10.1063/1.4931665.

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@article{osti_22492749,

  title        = {Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials},

  author       = {Riedl, H., E-mail: helmut.riedl@tuwien.ac.at and Zálešák, J. and Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben and Arndt, M. and Polcik, P. and Holec, D. and Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben and Mayrhofer, P. H. and Institute of Materials Science and Technology, TU Wien, A-1040 Vienna},

  abstractNote = {The formation of transfer material products on coated cutting and forming tools is a major failure mechanism leading to various sorts of wear. To describe the atomistic processes behind the formation of transfer materials, we use ab initio to study the adsorption energy as well as the implantation barrier of Al and Fe atoms for (001)-oriented surfaces of TiN, Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, CrN, and Cr{sub 0.90}Si{sub 0.10}N. The interactions between additional atoms and nitride-surfaces are described for pure adhesion, considering no additional stresses, and for the implantation barrier. The latter, we simplified to the stress required to implant Al and Fe into sub-surface regions of the nitride material. The adsorption energies exhibit pronounced extrema at high-symmetry positions and are generally highest at nitrogen sites. Here, the binary nitrides are comparable to their ternary counterparts and the average adhesive energy is higher (more negative) on CrN than TiN based systems. Contrary, the implantation barrier for Al and Fe atoms is higher for the ternary systems Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, and Cr{sub 0.90}Si{sub 0.10}N than for their binary counterparts TiN and CrN. Based on our results, we can conclude that TiN based systems outperform CrN based systems with respect to pure adhesion, while the Si-containing ternaries exhibit higher implantation barriers for Al and Fe atoms. The data obtained are important to understand the atomistic interaction of metal atoms with nitride-based materials, which is valid not just for machining operations but also for any combination such as interfaces between coatings and substrates or multilayer and phase arrangements themselves.},

  doi          = {10.1063/1.4931665},

  url          = {https://www.osti.gov/biblio/22492749},
  journal      = {Journal of Applied Physics},

  issn         = {0021-8979},

  number       = 12,

  volume       = 118,

  place        = {United States},

  year         = {Mon Sep 28 00:00:00 EDT 2015},

  month        = {Mon Sep 28 00:00:00 EDT 2015}

}

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