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

H. Wang; R. C. Reed; J. C. Gebelin; N. Warnken

doi:10.1016/j.calphad.2012.06.007

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

H. Wang, R. C. Reed, J. C. Gebelin, N. Warnken^*

^*Corresponding author for this work

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

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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.

Original language	English
Pages (from-to)	21-26
Number of pages	6
Journal	Calphad
Volume	39
Early online date	25 Jul 2012
DOIs	https://doi.org/10.1016/j.calphad.2012.06.007
Publication status	Published - 1 Dec 2012

Keywords

B2
CALPHAD
First-principles
Point defects
Ti-Al

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Computer Science Applications

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10.1016/j.calphad.2012.06.007

Wang_Modelling_point_defects_Calphad_2012
Elsevier Retrospective Gold article. This version is published in CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry [39(2012)21–26] DOI: http://dx.doi.org/10.1016/j.calphad.2012.06.007.This article is licensed under a CC-BY licence. The funders were work EPSRC (GrantNo.EP/F005946/1) Eligibility for repository : checked 04/03/2014
Final published version, 438 KBLicence: Creative Commons: Attribution (CC BY)

Structural control of Ti alloys for high strength, high toughness
Attallah, M. (Principal Investigator), Reed, R. (Co-Investigator) & Wu, X. (Co-Investigator)
Engineering & Physical Science Research Council
1/11/07 → 28/04/11
Project: Research Councils

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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.",

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author = "H. Wang and Reed, {R. C.} and Gebelin, {J. C.} and N. Warnken",

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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

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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

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KW - Point defects

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SP - 21

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JO - Calphad

JF - Calphad

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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Projects

Structural control of Ti alloys for high strength, high toughness

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