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

doi:10.1016/j.calphad.2017.09.004

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

Full Record
Other Related Research

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

Publication Date:: 2017-12-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1549510

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Calphad

Additional Journal Information:: Journal Name: Calphad Journal Volume: 59 Journal Issue: C; Journal ID: ISSN 0364-5916

Publisher:: Elsevier

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Hu, Yong-Jie, Wang, Yi, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., and Liu, Zi-Kui. First-principles calculations and thermodynamic modeling of the Yb-Ni binary system.  United Kingdom: N. p., 2017. 
Web.  doi:10.1016/j.calphad.2017.09.004.

Copy to clipboard


                    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.  United Kingdom.  https://doi.org/10.1016/j.calphad.2017.09.004

Copy to clipboard


                    Hu, Yong-Jie, Wang, Yi, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., and Liu, Zi-Kui. Fri .  
"First-principles calculations and thermodynamic modeling of the Yb-Ni binary system".  United Kingdom.  https://doi.org/10.1016/j.calphad.2017.09.004.

Copy to clipboard


                    
@article{osti_1549510,

  title        = {First-principles calculations and thermodynamic modeling of the Yb-Ni binary system},

  author       = {Hu, Yong-Jie and Wang, Yi and Firdosy, Samad A. and Star, Kurt E. and Fleurial, Jean-Pierre and Ravi, Vilupanur A. and Liu, Zi-Kui},

  abstractNote = {},

  doi          = {10.1016/j.calphad.2017.09.004},

  journal      = {Calphad},

  number       = C,

  volume       = 59,

  place        = {United Kingdom},

  year         = {2017},

  month        = {12}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1016/j.calphad.2017.09.004

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 4 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

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

Journal Article Hu, Yong-Jie ; Wang, Yi ; Firdosy, Samad A. ; ... - Calphad

A complete thermodynamic description of the Yb-Ni binary system is developed by means of the CALculation ofPHAse Diagram (CALPHAD) method in combination with first-principles calculations based on density func-tional theory (DFT) and available experimental data in the literature. Finite temperature thermodynamicproperties 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 solutionmodel is used to describe the complex thermodynamic behavior of the liquid phase. The calculated phase dia-gram agrees well the experimental phase equilibrium data in the literature. By the coupling of CALPHADmodeling with first-principlesmore »« less
https://doi.org/10.1016/j.calphad.2017.09.004
Solution-based thermodynamic modeling of the Ni-Al-Mo system using first-principles calculations

Journal Article Zhou, S H ; Wang, Y ; Chen, L -Q ; ... - Calphad

A solution-based thermodynamic description of the ternary Ni–Al–Mo system is developed here, incorporating first-principles calculations and reported modeling of the binary Ni–Al, Ni–Mo and Al–Mo systems. To search for the configurations with the lowest energies of the N phase, the Alloy Theoretic Automated Toolkit (ATAT) was employed and combined with VASP. The liquid, bcc and γ-fcc phases are modeled as random atomic solutions, and the γ'-Ni3Al phase is modeled by describing the ordering within the fcc structure using two sublattices, summarized as (Al,Mo,Ni)0.75(Al,Mo,Ni)0.25. Thus, γ-fcc and γ'-Ni3Al are modeled with a single Gibbs free energy function with appropriate treatment ofmore »« less
https://doi.org/10.1016/j.calphad.2014.03.002
First-principles calculations of lattice dynamics and thermodynamic properties for Yb₁₄MnSb₁₁

Journal Article Wang, Yi ; Hu, Yong-Jie ; Firdosy, Samad A. ; ... - Journal of Applied Physics

Systematic first-principles calculations were performed to study the lattice dynamics of Yb₁₄MnSb₁₁ and hence to obtain a wide range of its thermodynamic properties at high temperatures. Here, the calculated results were analyzed in terms of the lattice contribution and the electronic contribution, together with a comparison with a collection of experimental thermochemical data. At 0 K, the electronic density of states showed the typical feature of a p-type semiconductor—a small amount of unoccupied electronic states exclusively made of the major spin by a range of ~0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagneticmore »« less
Cited by 2
https://doi.org/10.1063/1.5013601

Full Text Available
Thermodynamic modeling of the La-Te system aided by first-principles calculations

Journal Article Hu, Yong-Jie ; Paz Soldan Palma, Jorge ; Wang, Yi ; ... - Calphad

A complete thermodynamic description of the La-Te binary system is developed by means of CALculation of PHAse Diagram (CALPHAD) method in combination with available experimental data in the literature and the present first-principles calculations based on density functional theory. The intermetallic phases with homogeneity ranges, La3-xTe4 and LaTe2-x, are modeled using a two-sublattice (La,Va)3(Te)4 model and a three-sublattice (La)1(Te)1(Te,Va)1 model based on their structure features, respectively. The intermetallic phases, LaTe and LaTe3, are treated as stoichiometric compounds. The thermodynamic properties of the intermetallic compounds and their corresponding end members at finite temperatures are predicted using first-principles quasi-harmonic approach. The associatemore »« less
https://doi.org/10.1016/j.calphad.2018.03.003
Thermodynamic modeling of the CaO–CaF2–Al2O3 system aided by first-principles calculations

Journal Article Guo, Cuiping ; Shang, ShunLi ; Du, Zhenmin ; ... - Calphad
https://doi.org/10.1016/j.calphad.2014.12.002

Similar Records