Solubility, Diffusion, and Precipitation of Oxygen Impurities in MgB2

Yanfa Yan; M. M. Al-Jassim

doi:10.1103/PhysRevB.67.212503

Solubility, Diffusion, and Precipitation of Oxygen Impurities in MgB2

Yanfa Yan, M. M. Al-Jassim

Materials Science

National Renewable Energy Laboratory

Research output: Contribution to journal › Article › peer-review

14 Scopus Citations

Abstract

We investigate the structure and energetics of native and oxygen-related defects in MgB₂. First-principles total-energy calculations reveal that the nonstoichiometry in MgB₂ can be very small. Oxygen impurities have high solubility in MgB₂ at O-rich growth conditions. However, the presence of excess Mg during the growth can dramatically reduce oxygen incorporation by forming MgO precipitates. Oxygen impurities are found to exist in atomic form in MgB₂. Interstitial oxygen atoms are very mobile, with an activation energy of 1.3 eV, indicating that they can be annealed out ex situ in Mg vapor.

Original language	American English
Article number	Article No. 212503
Number of pages	4
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	67
Issue number	21
DOIs	https://doi.org/10.1103/PhysRevB.67.212503 https://doi.org/10.1103/PhysRevB.67.212503
State	Published - 9 Jun 2003

NREL Publication Number

NREL/JA-520-33152

Access to Document

Cite this

@article{5e66d1af8fb944f6b39ef658e1afd164,

title = "Solubility, Diffusion, and Precipitation of Oxygen Impurities in MgB2",

abstract = "We investigate the structure and energetics of native and oxygen-related defects in MgB2. First-principles total-energy calculations reveal that the nonstoichiometry in MgB2 can be very small. Oxygen impurities have high solubility in MgB2 at O-rich growth conditions. However, the presence of excess Mg during the growth can dramatically reduce oxygen incorporation by forming MgO precipitates. Oxygen impurities are found to exist in atomic form in MgB2. Interstitial oxygen atoms are very mobile, with an activation energy of 1.3 eV, indicating that they can be annealed out ex situ in Mg vapor.",

author = "Yanfa Yan and Al-Jassim, {M. M.}",

year = "2003",

month = jun,

day = "9",

doi = "10.1103/PhysRevB.67.212503",

language = "American English",

volume = "67",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "1098-0121",

publisher = "American Physical Society",

number = "21",

}

TY - JOUR

T1 - Solubility, Diffusion, and Precipitation of Oxygen Impurities in MgB2

AU - Yan, Yanfa

AU - Al-Jassim, M. M.

PY - 2003/6/9

Y1 - 2003/6/9

N2 - We investigate the structure and energetics of native and oxygen-related defects in MgB2. First-principles total-energy calculations reveal that the nonstoichiometry in MgB2 can be very small. Oxygen impurities have high solubility in MgB2 at O-rich growth conditions. However, the presence of excess Mg during the growth can dramatically reduce oxygen incorporation by forming MgO precipitates. Oxygen impurities are found to exist in atomic form in MgB2. Interstitial oxygen atoms are very mobile, with an activation energy of 1.3 eV, indicating that they can be annealed out ex situ in Mg vapor.

AB - We investigate the structure and energetics of native and oxygen-related defects in MgB2. First-principles total-energy calculations reveal that the nonstoichiometry in MgB2 can be very small. Oxygen impurities have high solubility in MgB2 at O-rich growth conditions. However, the presence of excess Mg during the growth can dramatically reduce oxygen incorporation by forming MgO precipitates. Oxygen impurities are found to exist in atomic form in MgB2. Interstitial oxygen atoms are very mobile, with an activation energy of 1.3 eV, indicating that they can be annealed out ex situ in Mg vapor.

UR - http://www.scopus.com/inward/record.url?scp=85038998259&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.67.212503

DO - 10.1103/PhysRevB.67.212503

M3 - Article

AN - SCOPUS:85038998259

SN - 1098-0121

VL - 67

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 21

M1 - Article No. 212503

ER -

Solubility, Diffusion, and Precipitation of Oxygen Impurities in MgB2

Abstract

NREL Publication Number

Access to Document

Other files and links

Fingerprint

Cite this