On the modelling of the point defects in the ordered B2 phase of the Ti-Al system: Combining CALPHAD with first-principles calculations

Research output: Contribution to journalArticlepeer-review

Standard

Harvard

APA

Vancouver

Author

Bibtex

@article{8d22935cae024b9ca1f07054b43b4432,
title = "On the modelling of the point defects in the ordered B2 phase of the Ti-Al system: Combining CALPHAD with first-principles calculations",
abstract = "First-principles calculations are performed in order to calculate the energies of formation of different point defects in the ordered B2 phase of the Ti–Al system. The dominant point defects in the sublattice of the B2-TiAl structure are determined to be either substitutional vacancies or anti-site defects. Based on the results of first-principles calculations, substitutional vacancies are considered in the sublattice for the CALPHAD assessment (Al,Ti,Va) 0.5:(Al,Ti,Va) 0.5. A self-consistent set of thermodynamic parameters is obtained. Phase equilibria in the Ti–Al binary system are reproduced using these thermodynamic parameters.",
keywords = "B2, CALPHAD, First-principles, Point defects, Ti-Al",
author = "H. Wang and Reed, {R. C.} and Gebelin, {J. C.} and N. Warnken",
year = "2012",
month = dec,
day = "1",
doi = "10.1016/j.calphad.2012.06.007",
language = "English",
volume = "39",
pages = "21--26",
journal = "Calphad",
issn = "0364-5916",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - On the modelling of the point defects in the ordered B2 phase of the Ti-Al system

T2 - Combining CALPHAD with first-principles calculations

AU - Wang, H.

AU - Reed, R. C.

AU - Gebelin, J. C.

AU - Warnken, N.

PY - 2012/12/1

Y1 - 2012/12/1

N2 - First-principles calculations are performed in order to calculate the energies of formation of different point defects in the ordered B2 phase of the Ti–Al system. The dominant point defects in the sublattice of the B2-TiAl structure are determined to be either substitutional vacancies or anti-site defects. Based on the results of first-principles calculations, substitutional vacancies are considered in the sublattice for the CALPHAD assessment (Al,Ti,Va) 0.5:(Al,Ti,Va) 0.5. A self-consistent set of thermodynamic parameters is obtained. Phase equilibria in the Ti–Al binary system are reproduced using these thermodynamic parameters.

AB - First-principles calculations are performed in order to calculate the energies of formation of different point defects in the ordered B2 phase of the Ti–Al system. The dominant point defects in the sublattice of the B2-TiAl structure are determined to be either substitutional vacancies or anti-site defects. Based on the results of first-principles calculations, substitutional vacancies are considered in the sublattice for the CALPHAD assessment (Al,Ti,Va) 0.5:(Al,Ti,Va) 0.5. A self-consistent set of thermodynamic parameters is obtained. Phase equilibria in the Ti–Al binary system are reproduced using these thermodynamic parameters.

KW - B2

KW - CALPHAD

KW - First-principles

KW - Point defects

KW - Ti-Al

UR - http://www.scopus.com/inward/record.url?scp=84865629731&partnerID=8YFLogxK

U2 - 10.1016/j.calphad.2012.06.007

DO - 10.1016/j.calphad.2012.06.007

M3 - Article

VL - 39

SP - 21

EP - 26

JO - Calphad

JF - Calphad

SN - 0364-5916

ER -