Journal article
First-principles calculations and thermodynamic modeling of the Yb-Ni binary system
Calphad, v 59(C), pp 207-217
Dec 2017
Featured in Collection : UN Sustainable Development Goals @ Drexel
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.
•The phonon and thermodynamic properties of the Yb-Ni intermetallic compounds are predicated by ab initio calculations.•An optimal set of self-consistent thermodynamic parameters is obtained.•The complex thermodynamic behavior of the liquid phase is successfully described using an associate solution model.•The calculated phase diagram and thermochemical properties agree well with the literature data.
Metrics
Details
- Title
- First-principles calculations and thermodynamic modeling of the Yb-Ni binary system
- Creators
- Yong-Jie Hu - Pennsylvania State UniversityYi Wang - Pennsylvania State UniversitySamad A. Firdosy - Jet Propulsion LaboratoryKurt E. Star - Jet Propulsion LaboratoryJean-Pierre Fleurial - Jet Propulsion LaboratoryVilupanur A. Ravi - Jet Propulsion LaboratoryZi-Kui Liu - Pennsylvania State UniversityLawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Publication Details
- Calphad, v 59(C), pp 207-217
- Publisher
- Elsevier
- Number of pages
- 11
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000417659900021
- Scopus ID
- 2-s2.0-85032660875
- Other Identifier
- 991021931899504721
UN Sustainable Development Goals (SDGs)
This publication has contributed to the advancement of the following goals:
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Metallurgy & Metallurgical Engineering
- Thermodynamics