First-principles study of fracture toughness enhancement in transition metal nitrides

Mei, Zhi -Gang; Bhattacharya, Sumit; Yacout, Abdellatif M.

doi:10.1016/j.surfcoat.2018.10.102

Title: First-principles study of fracture toughness enhancement in transition metal nitrides

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Abstract

Due to its superior thermophysical properties, ZrN thin film has been studied as a diffusion barrier for a variety of applications. However, cracks and delamination of ZrN coating takes place because of its brittleness. To identify new diffusion barrier materials with improved fracture toughness, we systematically studied the mechanical properties, surface energies and fracture toughness of IVB, VB and VIB transition metal mononitrides using first-principles calculations. TiN and HfN show slightly better toughness than ZrN. To improve the toughness of ZrN, we investigated the fracture toughness of ZrN alloyed with 25% IVB, VB and VIB transition metal nitrides. TiN, HfN and TaN was found to be able to increase the fracture toughness of ZrN through alloying. Meanwhile, we predicted the interfacial fracture toughness of ZrN/TiN and ZrN/HfN interfaces to evaluate the fracture toughness of ZrN/TiN and ZrN/HfN multilayer structures. Both ZrN/TiN and ZrN/HfN films exhibit higher interfacial fracture toughness than that of ZrN single film. Furthermore, alloying and multilayer structures are promising approaches to enhance the toughness of brittle ZrN film.

Authors:

^[1]; Bhattacharya, Sumit ^[1]; Yacout, Abdellatif M. ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:: Fri Nov 02 00:00:00 EDT 2018

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1483675

Alternate Identifier(s):: OSTI ID: 1636311

Grant/Contract Number:: AC02-06CH11357; NA-23

Resource Type:: Accepted Manuscript

Journal Name:: Surface and Coatings Technology

Additional Journal Information:: Journal Volume: 357; Journal Issue: C; Journal ID: ISSN 0257-8972

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Alloying; Density functional theory calculations; Fracture toughness; Multilayer structure; Transition metal nitrides

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                    Mei, Zhi -Gang, Bhattacharya, Sumit, and Yacout, Abdellatif M. First-principles study of fracture toughness enhancement in transition metal nitrides.  United States: N. p., 2018. 
Web.  doi:10.1016/j.surfcoat.2018.10.102.

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                    Mei, Zhi -Gang, Bhattacharya, Sumit, & Yacout, Abdellatif M. First-principles study of fracture toughness enhancement in transition metal nitrides.  United States.  https://doi.org/10.1016/j.surfcoat.2018.10.102

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                    Mei, Zhi -Gang, Bhattacharya, Sumit, and Yacout, Abdellatif M. Fri .  
"First-principles study of fracture toughness enhancement in transition metal nitrides".  United States.  https://doi.org/10.1016/j.surfcoat.2018.10.102.  https://www.osti.gov/servlets/purl/1483675.

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@article{osti_1483675,

  title        = {First-principles study of fracture toughness enhancement in transition metal nitrides},

  author       = {Mei, Zhi -Gang and Bhattacharya, Sumit and Yacout, Abdellatif M.},

  abstractNote = {Due to its superior thermophysical properties, ZrN thin film has been studied as a diffusion barrier for a variety of applications. However, cracks and delamination of ZrN coating takes place because of its brittleness. To identify new diffusion barrier materials with improved fracture toughness, we systematically studied the mechanical properties, surface energies and fracture toughness of IVB, VB and VIB transition metal mononitrides using first-principles calculations. TiN and HfN show slightly better toughness than ZrN. To improve the toughness of ZrN, we investigated the fracture toughness of ZrN alloyed with 25% IVB, VB and VIB transition metal nitrides. TiN, HfN and TaN was found to be able to increase the fracture toughness of ZrN through alloying. Meanwhile, we predicted the interfacial fracture toughness of ZrN/TiN and ZrN/HfN interfaces to evaluate the fracture toughness of ZrN/TiN and ZrN/HfN multilayer structures. Both ZrN/TiN and ZrN/HfN films exhibit higher interfacial fracture toughness than that of ZrN single film. Furthermore, alloying and multilayer structures are promising approaches to enhance the toughness of brittle ZrN film.},

  doi          = {10.1016/j.surfcoat.2018.10.102},

  journal      = {Surface and Coatings Technology},

  number       = C,

  volume       = 357,

  place        = {United States},

  year         = {Fri Nov 02 00:00:00 EDT 2018},

  month        = {Fri Nov 02 00:00:00 EDT 2018}

}

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