Revealing the role of nitrogen on hydride nucleation and stability in pure niobium using first-principles calculations

Garg, P.; Balachandran, S.; Adlakha, I.; Lee, P. J.; Bieler, T. R.; Solanki, K. N.

doi:10.1088/1361-6668/aae147

Title: Revealing the role of nitrogen on hydride nucleation and stability in pure niobium using first-principles calculations

Journal Article · Fri Oct 12 00:00:00 EDT 2018 · Superconductor Science and Technology

DOI:https://doi.org/10.1088/1361-6668/aae147· OSTI ID:1501466

Garg, P. ^[1];

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^[4]; Bieler, T. R. ^[5];

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Arizona State Univ., Tempe, AZ (United States). School for Engineering of Matter, Transport, and Energy
Florida State Univ., Tallahassee, FL (United States). National High Magnetic Field Lab. (MagLab), Applied Superconductivity Center
Arizona State Univ., Tempe, AZ (United States). School for Engineering of Matter, Transport, and Energy; Indian Inst. of Technology-Madras, Chennai (India). Dept. of Applied Mechanics
Florida State Univ., Tallahassee, FL (United States). National High Magnetic Field Lab. (MagLab), Applied Superconductivity Cente
Michigan State Univ., East Lansing, MI (United States). Dept. of Material Sciences and Engineering

Niobium provides the basis for all superconducting radio frequency (SRF) cavities in use, however, hydrogen is readily absorbed by niobium during cavity fabrication and subsequent niobium hydride precipitation when cooled to cryogenic temperatures degrades its superconducting properties. In the last few years the addition of dopant elements such as nitrogen has been experimentally shown to significantly improve the quality factor of niobium SRF cavities. One of the contributors to Q degradation can be presence of hydrides; however, the underlying mechanisms associated with the kinetics of hydrogen and the thermodynamic stability of hydride precipitates in the presence of dopants are not well known. Using first principles calculations, the effects of nitrogen on the energetic preference for hydrogen to occupy interstitial sites and hydride stability are examined. In particular, the presence of nitrogen significantly increased the energy barrier for hydrogen diffusion from one tetrahedral site to another interstitial site. Furthermore, the beta niobium hydride precipitate became energetically unstable upon addition of nitrogen in the niobium matrix. Through electronic density of states and valence charge transfer calculations, nitrogen showed a strong tendency to accumulate charge around itself, thereby decreasing the strength of covalent bonds between niobium and hydrogen atoms leading to a very unstable state for hydrogen and hydrides. These calculations show that the presence of nitrogen during processing plays a critical role in controlling hydride precipitation and subsequent SRF properties.

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Research Organization:: Arizona State Univ., Tempe, AZ (United States)

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

Grant/Contract Number:: SC0009962

OSTI ID:: 1501466

Journal Information:: Superconductor Science and Technology, Vol. 31, Issue 11; ISSN 0953-2048

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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