Thermodynamic assessment of the Ga-X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations

Xi Li; Kaiming Cheng; Xiaoming Yuan; Dongdong Zhao; Jinghua Xin; Weiwei Wang; Cong Zhang; Yong Du

doi:10.1016/j.calphad.2013.09.002

Thermodynamic assessment of the Ga-X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations

Xi Li
, Kaiming Cheng
, Xiaoming Yuan
, Dongdong Zhao
, Jinghua Xin
, Weiwei Wang
, Cong Zhang
, Yong Du^*

^*Corresponding author for this work

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

12 Citations (Scopus)

Abstract

Thermodynamic modeling of the Ga-X (X=B, Ca, Sr, Ba) systems was performed based on the available experimental information and first-principles calculations. Enthalpies of formation for the compounds (Ca₂₈Ga ₁₁, Ca₅Ga₃, Ca₁₁Ga₇, CaGa, Ca₃Ga₅, CaGa₂, Ca₃Ga ₈, CaGa₄, Ga₄Sr, Ga₂Sr, Ga ₇Sr₈, Ba₈Ga₇, BaGa₂ and BaGa₄) at 0 K were computed by ab initio methods, and were used to improve the accuracy of the present assessment. A set of self-consistent thermodynamic parameters was obtained. The computed phase diagrams and thermodynamic properties of the Ga-X (X=B, Ca, Sr, Ba) systems agree well with the experimental data and first-principles calculations.

Original language	English
Pages (from-to)	52-60
Number of pages	9
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	43
DOIs	https://doi.org/10.1016/j.calphad.2013.09.002
Publication status	Published - 2013

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10.1016/j.calphad.2013.09.002

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@article{15d01361834f4406949ff8c44f228131,

title = "Thermodynamic assessment of the Ga-X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations",

abstract = "Thermodynamic modeling of the Ga-X (X=B, Ca, Sr, Ba) systems was performed based on the available experimental information and first-principles calculations. Enthalpies of formation for the compounds (Ca28Ga 11, Ca5Ga3, Ca11Ga7, CaGa, Ca3Ga5, CaGa2, Ca3Ga 8, CaGa4, Ga4Sr, Ga2Sr, Ga 7Sr8, Ba8Ga7, BaGa2 and BaGa4) at 0 K were computed by ab initio methods, and were used to improve the accuracy of the present assessment. A set of self-consistent thermodynamic parameters was obtained. The computed phase diagrams and thermodynamic properties of the Ga-X (X=B, Ca, Sr, Ba) systems agree well with the experimental data and first-principles calculations.",

keywords = "CALPHAD, First-principles calculations, Ga-B, Ga-Ba, Ga-Ca, Ga-Sr, Phase diagram",

author = "Xi Li and Kaiming Cheng and Xiaoming Yuan and Dongdong Zhao and Jinghua Xin and Weiwei Wang and Cong Zhang and Yong Du",

year = "2013",

doi = "10.1016/j.calphad.2013.09.002",

language = "English",

volume = "43",

pages = "52--60",

journal = "Calphad: Computer Coupling of Phase Diagrams and Thermochemistry",

issn = "0364-5916",

publisher = "Elsevier Ltd.",

}

TY - JOUR

T1 - Thermodynamic assessment of the Ga-X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations

AU - Li, Xi

AU - Cheng, Kaiming

AU - Yuan, Xiaoming

AU - Zhao, Dongdong

AU - Xin, Jinghua

AU - Wang, Weiwei

AU - Zhang, Cong

AU - Du, Yong

PY - 2013

Y1 - 2013

N2 - Thermodynamic modeling of the Ga-X (X=B, Ca, Sr, Ba) systems was performed based on the available experimental information and first-principles calculations. Enthalpies of formation for the compounds (Ca28Ga 11, Ca5Ga3, Ca11Ga7, CaGa, Ca3Ga5, CaGa2, Ca3Ga 8, CaGa4, Ga4Sr, Ga2Sr, Ga 7Sr8, Ba8Ga7, BaGa2 and BaGa4) at 0 K were computed by ab initio methods, and were used to improve the accuracy of the present assessment. A set of self-consistent thermodynamic parameters was obtained. The computed phase diagrams and thermodynamic properties of the Ga-X (X=B, Ca, Sr, Ba) systems agree well with the experimental data and first-principles calculations.

AB - Thermodynamic modeling of the Ga-X (X=B, Ca, Sr, Ba) systems was performed based on the available experimental information and first-principles calculations. Enthalpies of formation for the compounds (Ca28Ga 11, Ca5Ga3, Ca11Ga7, CaGa, Ca3Ga5, CaGa2, Ca3Ga 8, CaGa4, Ga4Sr, Ga2Sr, Ga 7Sr8, Ba8Ga7, BaGa2 and BaGa4) at 0 K were computed by ab initio methods, and were used to improve the accuracy of the present assessment. A set of self-consistent thermodynamic parameters was obtained. The computed phase diagrams and thermodynamic properties of the Ga-X (X=B, Ca, Sr, Ba) systems agree well with the experimental data and first-principles calculations.

KW - CALPHAD

KW - First-principles calculations

KW - Ga-B

KW - Ga-Ba

KW - Ga-Ca

KW - Ga-Sr

KW - Phase diagram

UR - https://www.scopus.com/pages/publications/84888310017

U2 - 10.1016/j.calphad.2013.09.002

DO - 10.1016/j.calphad.2013.09.002

M3 - Article

SN - 0364-5916

VL - 43

SP - 52

EP - 60

JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

ER -

Thermodynamic assessment of the Ga-X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations

Abstract

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