Thermodynamic modeling of the La-B and La-Bi systems supported by first-principles calculations

Ying Tang; Biao Hu; Jiong Wang; Qiannan Gao; Yong Du; Xiaoming Yuan; Dragana Živković

doi:10.1007/s11669-013-0231-4

Thermodynamic modeling of the La-B and La-Bi systems supported by first-principles calculations

Ying Tang, Biao Hu, Jiong Wang, Qiannan Gao, Yong Du^*, Xiaoming Yuan, Dragana Živković

^*Corresponding author for this work

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

15 Citations (Scopus)

Abstract

Thermodynamic assessments of the La-B and La-Bi systems were carried out based on the available experimental data including thermodynamic properties and phase equilibria by means of the CALPHAD method. The enthalpies of formation at 0 K for the LaB₄, LaB₆, La₂Bi, La ₅Bi₃, La₄Bi₃ and LaBi were computed via first-principles calculations. These enthalpies of formation were used "key experimental data" in the CALPHAD approach in order to obtain the thermodynamic parameters with sound physical meaning. The liquid phase has been modeled with both the substitutional solution model and associate model, and two sets of self-consistent thermodynamic parameters for the La-B and La-Bi systems were finally obtained. The calculated phase diagram and thermodynamic properties agree reasonably with the literature experimental data and the present first-principles calculations.

Original language	English
Pages (from-to)	297-306
Number of pages	10
Journal	Journal of Phase Equilibria and Diffusion
Volume	34
Issue number	4
DOIs	https://doi.org/10.1007/s11669-013-0231-4
Publication status	Published - Aug 2013

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title = "Thermodynamic modeling of the La-B and La-Bi systems supported by first-principles calculations",

abstract = "Thermodynamic assessments of the La-B and La-Bi systems were carried out based on the available experimental data including thermodynamic properties and phase equilibria by means of the CALPHAD method. The enthalpies of formation at 0 K for the LaB4, LaB6, La2Bi, La 5Bi3, La4Bi3 and LaBi were computed via first-principles calculations. These enthalpies of formation were used {"}key experimental data{"} in the CALPHAD approach in order to obtain the thermodynamic parameters with sound physical meaning. The liquid phase has been modeled with both the substitutional solution model and associate model, and two sets of self-consistent thermodynamic parameters for the La-B and La-Bi systems were finally obtained. The calculated phase diagram and thermodynamic properties agree reasonably with the literature experimental data and the present first-principles calculations.",

keywords = "CALPHAD, associate model, first-principles calculations, lanthanum alloys, substitutional solution model",

author = "Ying Tang and Biao Hu and Jiong Wang and Qiannan Gao and Yong Du and Xiaoming Yuan and Dragana {\v Z}ivkovi{\'c}",

year = "2013",

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doi = "10.1007/s11669-013-0231-4",

language = "English",

volume = "34",

pages = "297--306",

journal = "Journal of Phase Equilibria and Diffusion",

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TY - JOUR

T1 - Thermodynamic modeling of the La-B and La-Bi systems supported by first-principles calculations

AU - Tang, Ying

AU - Hu, Biao

AU - Wang, Jiong

AU - Gao, Qiannan

AU - Du, Yong

AU - Yuan, Xiaoming

AU - Živković, Dragana

PY - 2013/8

Y1 - 2013/8

N2 - Thermodynamic assessments of the La-B and La-Bi systems were carried out based on the available experimental data including thermodynamic properties and phase equilibria by means of the CALPHAD method. The enthalpies of formation at 0 K for the LaB4, LaB6, La2Bi, La 5Bi3, La4Bi3 and LaBi were computed via first-principles calculations. These enthalpies of formation were used "key experimental data" in the CALPHAD approach in order to obtain the thermodynamic parameters with sound physical meaning. The liquid phase has been modeled with both the substitutional solution model and associate model, and two sets of self-consistent thermodynamic parameters for the La-B and La-Bi systems were finally obtained. The calculated phase diagram and thermodynamic properties agree reasonably with the literature experimental data and the present first-principles calculations.

AB - Thermodynamic assessments of the La-B and La-Bi systems were carried out based on the available experimental data including thermodynamic properties and phase equilibria by means of the CALPHAD method. The enthalpies of formation at 0 K for the LaB4, LaB6, La2Bi, La 5Bi3, La4Bi3 and LaBi were computed via first-principles calculations. These enthalpies of formation were used "key experimental data" in the CALPHAD approach in order to obtain the thermodynamic parameters with sound physical meaning. The liquid phase has been modeled with both the substitutional solution model and associate model, and two sets of self-consistent thermodynamic parameters for the La-B and La-Bi systems were finally obtained. The calculated phase diagram and thermodynamic properties agree reasonably with the literature experimental data and the present first-principles calculations.

KW - CALPHAD

KW - associate model

KW - first-principles calculations

KW - lanthanum alloys

KW - substitutional solution model

UR - http://www.scopus.com/inward/record.url?scp=84879841035&partnerID=8YFLogxK

U2 - 10.1007/s11669-013-0231-4

DO - 10.1007/s11669-013-0231-4

M3 - Article

SN - 1547-7037

VL - 34

SP - 297

EP - 306

JO - Journal of Phase Equilibria and Diffusion

JF - Journal of Phase Equilibria and Diffusion

IS - 4

ER -

Thermodynamic modeling of the La-B and La-Bi systems supported by first-principles calculations

Abstract

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