First-Principles Study of Carbon and Vacancy Structures in Niobium

Ford, Denise C.; Zapol, Peter; Cooley, Lance D.

doi:10.1021/acs.jpcc.5b00372

Title: First-Principles Study of Carbon and Vacancy Structures in Niobium

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Abstract

The interstitial chemical impurities hydrogen, oxygen, nitrogen, and carbon are important for niobium metal production, and particularly for the optimization of niobium SRF technology. These atoms are present in refined sheets and can be absorbed into niobium during processing treatments, resulting in changes to the residual resistance and the performance of SRF cavities. A first-principles approach is taken to study the properties of carbon in niobium, and the results are compared and contrasted with the properties of the other interstitial impurities. The results indicate that C will likely form precipitates or atmospheres around defects rather than strongly bound complexes with other impurities. Based on the analysis of carbon and hydrogen near niobium lattice vacancies and small vacancy chains and clusters, the formation of extended carbon chains and hydrocarbons is not likely to occur. Association of carbon with hydrogen atoms can, however, occur through the strain fields created by interstitial binding of the impurity atoms. In conclusion, calculated electronic densities of states indicate that interstitial C may have a similar effect as interstitial O on the superconducting transition temperature of Nb.

Authors:

Ford, Denise C. ^[1]; Zapol, Peter ^[1]; Cooley, Lance D. ^[2]

Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States). Technical Division

Publication Date:: Fri Apr 03 00:00:00 EDT 2015

Research Org.:: Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), High Energy Physics (HEP)

OSTI Identifier:: 1253010

Report Number(s):: FERMILAB-PUB-15-008-TD
Journal ID: ISSN 1932-7447; 1402731

Grant/Contract Number:: AC02-07CH11359; AC02- 06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 119; Journal Issue: 26; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 43 PARTICLE ACCELERATORS

Citation Formats


                    Ford, Denise C., Zapol, Peter, and Cooley, Lance D. First-Principles Study of Carbon and Vacancy Structures in Niobium.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.jpcc.5b00372.

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                    Ford, Denise C., Zapol, Peter, & Cooley, Lance D. First-Principles Study of Carbon and Vacancy Structures in Niobium.  United States.  https://doi.org/10.1021/acs.jpcc.5b00372

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                    Ford, Denise C., Zapol, Peter, and Cooley, Lance D. Fri .  
"First-Principles Study of Carbon and Vacancy Structures in Niobium".  United States.  https://doi.org/10.1021/acs.jpcc.5b00372.  https://www.osti.gov/servlets/purl/1253010.

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@article{osti_1253010,

  title        = {First-Principles Study of Carbon and Vacancy Structures in Niobium},

  author       = {Ford, Denise C. and Zapol, Peter and Cooley, Lance D.},

  abstractNote = {The interstitial chemical impurities hydrogen, oxygen, nitrogen, and carbon are important for niobium metal production, and particularly for the optimization of niobium SRF technology. These atoms are present in refined sheets and can be absorbed into niobium during processing treatments, resulting in changes to the residual resistance and the performance of SRF cavities. A first-principles approach is taken to study the properties of carbon in niobium, and the results are compared and contrasted with the properties of the other interstitial impurities. The results indicate that C will likely form precipitates or atmospheres around defects rather than strongly bound complexes with other impurities. Based on the analysis of carbon and hydrogen near niobium lattice vacancies and small vacancy chains and clusters, the formation of extended carbon chains and hydrocarbons is not likely to occur. Association of carbon with hydrogen atoms can, however, occur through the strain fields created by interstitial binding of the impurity atoms. In conclusion, calculated electronic densities of states indicate that interstitial C may have a similar effect as interstitial O on the superconducting transition temperature of Nb.},

  doi          = {10.1021/acs.jpcc.5b00372},

  journal      = {Journal of Physical Chemistry. C},

  number       = 26,

  volume       = 119,

  place        = {United States},

  year         = {Fri Apr 03 00:00:00 EDT 2015},

  month        = {Fri Apr 03 00:00:00 EDT 2015}

}

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First-Principles Study of Carbon and Vacancy Structures in Niobium

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