Journal article
Thermodynamic modeling of the La-Te system aided by first-principles calculations
Calphad, v 61(C), pp 227-236
01 Jun 2018
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
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-x,Te-4 and LaTe2-x, are modeled using a two-sublattice (La,Va)(3)(Te)(4) model and a three-sub lattice (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 associate solution model is used to describe the short-range ordering behavior of the liquid phase. The calculated phase diagram agrees well with the available phase equilibrium data in the literature.
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Details
- Title
- Thermodynamic modeling of the La-Te system aided by first-principles calculations
- Creators
- Yong-Jie Hu - Pennsylvania State UniversityJorge Paz Soldan Palma - 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 UniversityUniv. of California, Oakland, CA (United States)
- Publication Details
- Calphad, v 61(C), pp 227-236
- Publisher
- Elsevier
- Number of pages
- 10
- Grant note
- ACI-1053575 / NSF; National Science Foundation (NSF) Materials Simulation Center DE-AC02-05CH11231 / Office of Science of the US Department of Energy; United States Department of Energy (DOE) Research Computing and Cyberinfrastructure unit at the Pennsylvania State University
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000434001700024
- Scopus ID
- 2-s2.0-85045704066
- Other Identifier
- 991021931905104721
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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