First-principles calculations and thermodynamic modeling of the Yb-Ni binary system

Yong Jie Hu, Yi Wang, Samad A. Firdosy, Kurt E. Star, Jean Pierre Fleurial, Vilupanur A. Ravi, Zi-kui Liu

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

A complete thermodynamic description of the Yb-Ni binary system is developed by means of the CALculation of PHAse Diagram (CALPHAD) method in combination with first-principles calculations based on density functional theory (DFT) and available experimental data in the literature. Finite temperature thermodynamic properties of the Yb-Ni intermetallic compounds are predicted using the quasi-harmonic approach, where first-principles phonon calculations are performed to calculate the lattice vibrational entropy. The associate solution model is used to describe the complex thermodynamic behavior of the liquid phase. The calculated phase diagram agrees well the experimental phase equilibrium data in the literature. By the coupling of CALPHAD modeling with first-principles calculations, the present work provides a more thermodynamically accurate model of the Yb-Ni system when compared to previous models.

Original languageEnglish (US)
Pages (from-to)207-217
Number of pages11
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume59
DOIs
StatePublished - Dec 1 2017

Fingerprint

Thermodynamics
Phase equilibria
Intermetallics
Phase diagrams
Density functional theory
Entropy
Thermodynamic properties
Liquids
Temperature

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

Hu, Yong Jie ; Wang, Yi ; Firdosy, Samad A. ; Star, Kurt E. ; Fleurial, Jean Pierre ; Ravi, Vilupanur A. ; Liu, Zi-kui. / First-principles calculations and thermodynamic modeling of the Yb-Ni binary system. In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 2017 ; Vol. 59. pp. 207-217.
@article{b75a70832bb349dbb7f0c71fed2d0147,
title = "First-principles calculations and thermodynamic modeling of the Yb-Ni binary system",
abstract = "A complete thermodynamic description of the Yb-Ni binary system is developed by means of the CALculation of PHAse Diagram (CALPHAD) method in combination with first-principles calculations based on density functional theory (DFT) and available experimental data in the literature. Finite temperature thermodynamic properties of the Yb-Ni intermetallic compounds are predicted using the quasi-harmonic approach, where first-principles phonon calculations are performed to calculate the lattice vibrational entropy. The associate solution model is used to describe the complex thermodynamic behavior of the liquid phase. The calculated phase diagram agrees well the experimental phase equilibrium data in the literature. By the coupling of CALPHAD modeling with first-principles calculations, the present work provides a more thermodynamically accurate model of the Yb-Ni system when compared to previous models.",
author = "Hu, {Yong Jie} and Yi Wang and Firdosy, {Samad A.} and Star, {Kurt E.} and Fleurial, {Jean Pierre} and Ravi, {Vilupanur A.} and Zi-kui Liu",
year = "2017",
month = "12",
day = "1",
doi = "10.1016/j.calphad.2017.09.004",
language = "English (US)",
volume = "59",
pages = "207--217",
journal = "Calphad: Computer Coupling of Phase Diagrams and Thermochemistry",
issn = "0364-5916",
publisher = "Elsevier Limited",

}

First-principles calculations and thermodynamic modeling of the Yb-Ni binary system. / Hu, Yong Jie; Wang, Yi; Firdosy, Samad A.; Star, Kurt E.; Fleurial, Jean Pierre; Ravi, Vilupanur A.; Liu, Zi-kui.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 59, 01.12.2017, p. 207-217.

Research output: Contribution to journalArticle

TY - JOUR

T1 - First-principles calculations and thermodynamic modeling of the Yb-Ni binary system

AU - Hu, Yong Jie

AU - Wang, Yi

AU - Firdosy, Samad A.

AU - Star, Kurt E.

AU - Fleurial, Jean Pierre

AU - Ravi, Vilupanur A.

AU - Liu, Zi-kui

PY - 2017/12/1

Y1 - 2017/12/1

N2 - A complete thermodynamic description of the Yb-Ni binary system is developed by means of the CALculation of PHAse Diagram (CALPHAD) method in combination with first-principles calculations based on density functional theory (DFT) and available experimental data in the literature. Finite temperature thermodynamic properties of the Yb-Ni intermetallic compounds are predicted using the quasi-harmonic approach, where first-principles phonon calculations are performed to calculate the lattice vibrational entropy. The associate solution model is used to describe the complex thermodynamic behavior of the liquid phase. The calculated phase diagram agrees well the experimental phase equilibrium data in the literature. By the coupling of CALPHAD modeling with first-principles calculations, the present work provides a more thermodynamically accurate model of the Yb-Ni system when compared to previous models.

AB - A complete thermodynamic description of the Yb-Ni binary system is developed by means of the CALculation of PHAse Diagram (CALPHAD) method in combination with first-principles calculations based on density functional theory (DFT) and available experimental data in the literature. Finite temperature thermodynamic properties of the Yb-Ni intermetallic compounds are predicted using the quasi-harmonic approach, where first-principles phonon calculations are performed to calculate the lattice vibrational entropy. The associate solution model is used to describe the complex thermodynamic behavior of the liquid phase. The calculated phase diagram agrees well the experimental phase equilibrium data in the literature. By the coupling of CALPHAD modeling with first-principles calculations, the present work provides a more thermodynamically accurate model of the Yb-Ni system when compared to previous models.

UR - http://www.scopus.com/inward/record.url?scp=85032660875&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85032660875&partnerID=8YFLogxK

U2 - 10.1016/j.calphad.2017.09.004

DO - 10.1016/j.calphad.2017.09.004

M3 - Article

AN - SCOPUS:85032660875

VL - 59

SP - 207

EP - 217

JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

SN - 0364-5916

ER -