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 Scopus citations

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 2017

All Science Journal Classification (ASJC) codes

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

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