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

Yi Wang; Ming Yan; Qiang Zhu; Williams Yi Wang; Yidong Wu; Xidong Hui; Richard Otis; Shun Li Shang; Zi Kui Liu; Long Qing Chen

doi:10.1016/j.actamat.2017.10.017

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

Yi Wang, Ming Yan, Qiang Zhu, Williams Yi Wang, Yidong Wu, Xidong Hui, Richard Otis, Shun Li Shang, Zi Kui Liu, Long Qing Chen

Research output: Contribution to journal › Article › peer-review

62 Scopus citations

Abstract

We have applied the first-principles phonon method to the refractory V-Nb-Mo-Ta-W high-entropy alloys (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 minimization algorithm, the possibilities of phase separation for the refractory quaternary and quinary HEAs were thermodynamically found in the temperature range of 500–907 K.

Original language	English (US)
Pages (from-to)	88-101
Number of pages	14
Journal	Acta Materialia
Volume	143
DOIs	https://doi.org/10.1016/j.actamat.2017.10.017
State	Published - Jan 15 2018

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

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10.1016/j.actamat.2017.10.017

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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 alloys (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 minimization algorithm, the possibilities of phase separation for the refractory quaternary and quinary HEAs were thermodynamically found in the temperature range of 500–907 K.",

author = "Yi Wang and Ming Yan and Qiang Zhu and Wang, {Williams Yi} and Yidong Wu and Xidong Hui and Richard Otis and Shang, {Shun Li} and Liu, {Zi Kui} and Chen, {Long Qing}",

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day = "15",

doi = "10.1016/j.actamat.2017.10.017",

language = "English (US)",

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TY - JOUR

T1 - Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys

AU - Wang, Yi

AU - Yan, Ming

AU - Zhu, Qiang

AU - Wang, Williams Yi

AU - Wu, Yidong

AU - Hui, Xidong

AU - Otis, Richard

AU - Shang, Shun Li

AU - Liu, Zi Kui

AU - Chen, Long Qing

PY - 2018/1/15

Y1 - 2018/1/15

N2 - We have applied the first-principles phonon method to the refractory V-Nb-Mo-Ta-W high-entropy alloys (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 minimization algorithm, the possibilities of phase separation for the refractory quaternary and quinary HEAs were thermodynamically found in the temperature range of 500–907 K.

AB - We have applied the first-principles phonon method to the refractory V-Nb-Mo-Ta-W high-entropy alloys (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 minimization algorithm, the possibilities of phase separation for the refractory quaternary and quinary HEAs were thermodynamically found in the temperature range of 500–907 K.

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U2 - 10.1016/j.actamat.2017.10.017

DO - 10.1016/j.actamat.2017.10.017

M3 - Article

AN - SCOPUS:85031736042

SN - 1359-6454

VL - 143

SP - 88

EP - 101

JO - Acta Materialia

JF - Acta Materialia

ER -

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

Abstract

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