Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization

Narayanan, Badri; Sasikumar, Kiran; Mei, Zhi-Gang; Kinaci, Alper; Sen, Fatih G.; Davis, Michael J.; Gray, Stephen K.; Chan, Maria K.  Y.; Sankaranarayanan, Subramanian K.  R.  S.

doi:10.1021/acs.jpcc.6b05296

Title: Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization

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Abstract

Zirconium nitride (ZrN) exhibits exceptional mechanical, chemical, and electrical properties, which make it attractive for a wide range of technological applications, including wear-resistant coatings, protection from corrosion, cutting/shaping tools, and nuclear breeder reactors. Despite its broad usability, an atomic scale understanding of the superior performance of ZrN, and its response to external stimuli, for example, temperature, applied strain, and so on, is not well understood. This is mainly due to the lack of interatomic potential models that accurately describe the interactions between Zr and N atoms. To address this challenge, we develop a modified embedded atom method (MEAM) interatomic potential for the Zr–N binary system by training against formation enthalpies, lattice parameters, elastic properties, and surface energies of ZrN (and, in some cases, also Zr3N4) obtained from density functional theory (DFT) calculations. The best set of MEAM parameters are determined by employing a multiobjective global optimization scheme driven by genetic algorithms. Our newly developed MEAM potential accurately reproduces structure, thermodynamics, energetic ordering of polymorphs, as well as elastic and surface properties of Zr–N compounds, in excellent agreement with DFT calculations and experiments. As a representative application, we employed molecular dynamics simulations based on this MEAM potential to investigate the atomicmore »« less

Authors:: Narayanan, Badri; Sasikumar, Kiran; Mei, Zhi-Gang; Kinaci, Alper; Sen, Fatih G.; Davis, Michael J.; Gray, Stephen K.; Chan, Maria K. Y.; Sankaranarayanan, Subramanian K. R. S.

Publication Date:: Thu Jul 07 00:00:00 EDT 2016

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1319621

DOE Contract Number:: AC02-06CH11357

Resource Type:: Journal Article

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 120; Journal Issue: 31; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; molecular dynamics; multiobjective global optimization; nuclear diluent; zirconium nitride

Citation Formats


                    Narayanan, Badri, Sasikumar, Kiran, Mei, Zhi-Gang, Kinaci, Alper, Sen, Fatih G., Davis, Michael J., Gray, Stephen K., Chan, Maria K.  Y., and Sankaranarayanan, Subramanian K.  R.  S. Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization.  United States: N. p., 2016. 
        Web.  doi:10.1021/acs.jpcc.6b05296.

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                    Narayanan, Badri, Sasikumar, Kiran, Mei, Zhi-Gang, Kinaci, Alper, Sen, Fatih G., Davis, Michael J., Gray, Stephen K., Chan, Maria K.  Y., & Sankaranarayanan, Subramanian K.  R.  S. Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization.  United States.  https://doi.org/10.1021/acs.jpcc.6b05296

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                    Narayanan, Badri, Sasikumar, Kiran, Mei, Zhi-Gang, Kinaci, Alper, Sen, Fatih G., Davis, Michael J., Gray, Stephen K., Chan, Maria K.  Y., and Sankaranarayanan, Subramanian K.  R.  S. 2016.  
        "Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization".  United States.  https://doi.org/10.1021/acs.jpcc.6b05296.

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@article{osti_1319621,

  title        = {Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization},

  author       = {Narayanan, Badri and Sasikumar, Kiran and Mei, Zhi-Gang and Kinaci, Alper and Sen, Fatih G. and Davis, Michael J. and Gray, Stephen K. and Chan, Maria K.  Y. and Sankaranarayanan, Subramanian K.  R.  S.},

  abstractNote = {Zirconium nitride (ZrN) exhibits exceptional mechanical, chemical, and electrical properties, which make it attractive for a wide range of technological applications, including wear-resistant coatings, protection from corrosion, cutting/shaping tools, and nuclear breeder reactors. Despite its broad usability, an atomic scale understanding of the superior performance of ZrN, and its response to external stimuli, for example, temperature, applied strain, and so on, is not well understood. This is mainly due to the lack of interatomic potential models that accurately describe the interactions between Zr and N atoms. To address this challenge, we develop a modified embedded atom method (MEAM) interatomic potential for the Zr–N binary system by training against formation enthalpies, lattice parameters, elastic properties, and surface energies of ZrN (and, in some cases, also Zr3N4) obtained from density functional theory (DFT) calculations. The best set of MEAM parameters are determined by employing a multiobjective global optimization scheme driven by genetic algorithms. Our newly developed MEAM potential accurately reproduces structure, thermodynamics, energetic ordering of polymorphs, as well as elastic and surface properties of Zr–N compounds, in excellent agreement with DFT calculations and experiments. As a representative application, we employed molecular dynamics simulations based on this MEAM potential to investigate the atomic scale mechanisms underlying fracture of bulk and nanopillar ZrN under applied uniaxial strains, as well as the impact of strain rate on their mechanical behavior. These simulations indicate that bulk ZrN undergoes brittle fracture irrespective of the strain rate, while ZrN nanopillars show quasi-plasticity owing to amorphization at the crack front. The MEAM potential for Zr–N developed in this work is an invaluable tool to investigate atomic-scale mechanisms underlying the response of ZrN to external stimuli (e.g, temperature, pressure etc.), as well as other interesting phenomena such as precipitation.},

  doi          = {10.1021/acs.jpcc.6b05296},

  url          = {https://www.osti.gov/biblio/1319621},
  journal      = {Journal of Physical Chemistry. C},

  issn         = {1932-7447},

  number       = 31,

  volume       = 120,

  place        = {United States},

  year         = {Thu Jul 07 00:00:00 EDT 2016},

  month        = {Thu Jul 07 00:00:00 EDT 2016}

}

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