Structural and thermodynamic properties of compounds in the Mg-B-C system from first-principles calculations

Arkapol Saengdeejing, Yi Wang, Zi-kui Liu

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

To understand the effects of carbon doping on the performance of MgB2 superconductors, the structure and thermodynamic properties of the key compounds in the Mg-B-C system need to be investigated. MgB2C2 is the only known ternary compound in this system, but no experimental data can be found in the literature. Using the first-principles phonon, we have calculated the elastic constant, enthalpy, entropy, heat capacity of the MgB2C2 compound along with pure Mg and the MgB2, MgC2, and Mg2C3 compounds that also appear in the Mg-B-C ternary system. The calculated lattice parameters and enthalpies of formation at 298 K show good agreement with available experimental data. For Mg and MgB2, the calculated thermodynamic properties agree with the experiment very well. For MgC2 and Mg2C3, the calculated enthalpies of formation are positive, indicating they are unlikely to form in equilibrium with respect to the pure elements.

Original languageEnglish (US)
Pages (from-to)803-808
Number of pages6
JournalIntermetallics
Volume18
Issue number5
DOIs
StatePublished - May 1 2010

Fingerprint

Structural properties
Enthalpy
Thermodynamic properties
Elastic constants
Ternary systems
Superconducting materials
Lattice constants
Specific heat
Entropy
Carbon
Doping (additives)
Experiments

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

@article{2bf5495cc9914fbbaa02b7fd751861e6,
title = "Structural and thermodynamic properties of compounds in the Mg-B-C system from first-principles calculations",
abstract = "To understand the effects of carbon doping on the performance of MgB2 superconductors, the structure and thermodynamic properties of the key compounds in the Mg-B-C system need to be investigated. MgB2C2 is the only known ternary compound in this system, but no experimental data can be found in the literature. Using the first-principles phonon, we have calculated the elastic constant, enthalpy, entropy, heat capacity of the MgB2C2 compound along with pure Mg and the MgB2, MgC2, and Mg2C3 compounds that also appear in the Mg-B-C ternary system. The calculated lattice parameters and enthalpies of formation at 298 K show good agreement with available experimental data. For Mg and MgB2, the calculated thermodynamic properties agree with the experiment very well. For MgC2 and Mg2C3, the calculated enthalpies of formation are positive, indicating they are unlikely to form in equilibrium with respect to the pure elements.",
author = "Arkapol Saengdeejing and Yi Wang and Zi-kui Liu",
year = "2010",
month = "5",
day = "1",
doi = "10.1016/j.intermet.2009.12.015",
language = "English (US)",
volume = "18",
pages = "803--808",
journal = "Intermetallics",
issn = "0966-9795",
publisher = "Elsevier Limited",
number = "5",

}

Structural and thermodynamic properties of compounds in the Mg-B-C system from first-principles calculations. / Saengdeejing, Arkapol; Wang, Yi; Liu, Zi-kui.

In: Intermetallics, Vol. 18, No. 5, 01.05.2010, p. 803-808.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Structural and thermodynamic properties of compounds in the Mg-B-C system from first-principles calculations

AU - Saengdeejing, Arkapol

AU - Wang, Yi

AU - Liu, Zi-kui

PY - 2010/5/1

Y1 - 2010/5/1

N2 - To understand the effects of carbon doping on the performance of MgB2 superconductors, the structure and thermodynamic properties of the key compounds in the Mg-B-C system need to be investigated. MgB2C2 is the only known ternary compound in this system, but no experimental data can be found in the literature. Using the first-principles phonon, we have calculated the elastic constant, enthalpy, entropy, heat capacity of the MgB2C2 compound along with pure Mg and the MgB2, MgC2, and Mg2C3 compounds that also appear in the Mg-B-C ternary system. The calculated lattice parameters and enthalpies of formation at 298 K show good agreement with available experimental data. For Mg and MgB2, the calculated thermodynamic properties agree with the experiment very well. For MgC2 and Mg2C3, the calculated enthalpies of formation are positive, indicating they are unlikely to form in equilibrium with respect to the pure elements.

AB - To understand the effects of carbon doping on the performance of MgB2 superconductors, the structure and thermodynamic properties of the key compounds in the Mg-B-C system need to be investigated. MgB2C2 is the only known ternary compound in this system, but no experimental data can be found in the literature. Using the first-principles phonon, we have calculated the elastic constant, enthalpy, entropy, heat capacity of the MgB2C2 compound along with pure Mg and the MgB2, MgC2, and Mg2C3 compounds that also appear in the Mg-B-C ternary system. The calculated lattice parameters and enthalpies of formation at 298 K show good agreement with available experimental data. For Mg and MgB2, the calculated thermodynamic properties agree with the experiment very well. For MgC2 and Mg2C3, the calculated enthalpies of formation are positive, indicating they are unlikely to form in equilibrium with respect to the pure elements.

UR - http://www.scopus.com/inward/record.url?scp=77950023070&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77950023070&partnerID=8YFLogxK

U2 - 10.1016/j.intermet.2009.12.015

DO - 10.1016/j.intermet.2009.12.015

M3 - Article

AN - SCOPUS:77950023070

VL - 18

SP - 803

EP - 808

JO - Intermetallics

JF - Intermetallics

SN - 0966-9795

IS - 5

ER -