Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study

Alfonso, Dominic R.; Tafen, De Nyago

doi:10.1021/acs.jpcc.5b00733

Title: Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study

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Abstract

The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out for the purpose of understanding the predicted trends.

Authors:

Alfonso, Dominic R. ^[1]; Tafen, De Nyago ^[2]

National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
URS Corporation, Albany, OR (United States)

Publication Date:: Tue Apr 28 00:00:00 EDT 2015

Research Org.:: National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1221954

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 119; Journal Issue: 21; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Alfonso, Dominic R., and Tafen, De Nyago. Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.jpcc.5b00733.

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                    Alfonso, Dominic R., & Tafen, De Nyago. Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study.  United States.  https://doi.org/10.1021/acs.jpcc.5b00733

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                    Alfonso, Dominic R., and Tafen, De Nyago. Tue .  
"Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study".  United States.  https://doi.org/10.1021/acs.jpcc.5b00733.  https://www.osti.gov/servlets/purl/1221954.

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@article{osti_1221954,

  title        = {Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study},

  author       = {Alfonso, Dominic R. and Tafen, De Nyago},

  abstractNote = {The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out for the purpose of understanding the predicted trends.},

  doi          = {10.1021/acs.jpcc.5b00733},

  journal      = {Journal of Physical Chemistry. C},

  number       = 21,

  volume       = 119,

  place        = {United States},

  year         = {Tue Apr 28 00:00:00 EDT 2015},

  month        = {Tue Apr 28 00:00:00 EDT 2015}

}

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