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Title: Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys

Abstract

We have applied the first-principles phonon method to the refractory V-Nb-Mo-Ta-W high-entropy al-loys (HEAs) to predict the major phase separations in the temperature-compositional space and hence the associated entropy changes within the systems, taking into account vibrational, electronic, and configurational contributions to the total entropy. The first-principles calculations covered 178 phases ranging from pure elements, the ordered B2, B32, B23,B22, hR8, hR7, tI6, C15, and D0 3 binary phases, two ordered MoNbTaW quaternary phases, and the partially disordered and completely disordered bcc phases. By sorting their relative phase stabilities with the Dantzig's simplex mini mization algorithm, the possibilities of phase separation for the refractory quaternary and quinary HEAs were thermodynamically found in the temperature range of 500e907 K.

Authors:
 [1]; ORCiD logo [2];  [3];  [4];  [5];  [5]; ORCiD logo [6];  [1];  [1];  [1]
  1. The Pennsylvania State University, University Park, PA (United States). Department of Materials Science and Engineering
  2. Southern University of Science and Technology, Shenzhen, Guangdong (China). Department of Materials Science and Engineering and Shenzhen Key Laboratory for Additive Manufacturing of High-performance Materials
  3. South University of Science and Technology, Shenzhen, Guangdong (China). Department of Mechanical and Energy Engineering
  4. Northwestern Polytechnical University, Xi'an, Shaanxi (China). State Key Laboratory of Solidification Processing
  5. University of Science and Technology Beijing, Beijing (China). State Key Laboratory for Advanced Metals and Materials
  6. The Pennsylvania State University, University Park, PA (United States). Department of Materials Science and Engineering; California Institute of Technology, Pasadena, CA (United States). Engineering and Science Directorate, Jet Propulsion Laboratory
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC).
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1462027
DOE Contract Number:  
FG02-07ER46417; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 143; Journal Issue: C; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English

Citation Formats

Wang, Yi, Yan, Ming, Zhu, Qiang, Wang, Williams Yi, Wu, Yidong, Hui, Xidong, Otis, Richard, Shang, Shun-Li, Liu, Zi-Kui, and Chen, Long-Qing. Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys. United States: N. p., 2018. Web. doi:10.1016/j.actamat.2017.10.017.
Wang, Yi, Yan, Ming, Zhu, Qiang, Wang, Williams Yi, Wu, Yidong, Hui, Xidong, Otis, Richard, Shang, Shun-Li, Liu, Zi-Kui, & Chen, Long-Qing. Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys. United States. doi:10.1016/j.actamat.2017.10.017.
Wang, Yi, Yan, Ming, Zhu, Qiang, Wang, Williams Yi, Wu, Yidong, Hui, Xidong, Otis, Richard, Shang, Shun-Li, Liu, Zi-Kui, and Chen, Long-Qing. Mon . "Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys". United States. doi:10.1016/j.actamat.2017.10.017.
@article{osti_1462027,
title = {Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys},
author = {Wang, Yi and Yan, Ming and Zhu, Qiang and Wang, Williams Yi and Wu, Yidong and Hui, Xidong and Otis, Richard and Shang, Shun-Li and Liu, Zi-Kui and Chen, Long-Qing},
abstractNote = {We have applied the first-principles phonon method to the refractory V-Nb-Mo-Ta-W high-entropy al-loys (HEAs) to predict the major phase separations in the temperature-compositional space and hence the associated entropy changes within the systems, taking into account vibrational, electronic, and configurational contributions to the total entropy. The first-principles calculations covered 178 phases ranging from pure elements, the ordered B2, B32, B23,B22, hR8, hR7, tI6, C15, and D03 binary phases, two ordered MoNbTaW quaternary phases, and the partially disordered and completely disordered bcc phases. By sorting their relative phase stabilities with the Dantzig's simplex mini mization algorithm, the possibilities of phase separation for the refractory quaternary and quinary HEAs were thermodynamically found in the temperature range of 500e907 K.},
doi = {10.1016/j.actamat.2017.10.017},
journal = {Acta Materialia},
issn = {1359-6454},
number = C,
volume = 143,
place = {United States},
year = {2018},
month = {1}
}