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

Wang, Yi1; Yan, Ming2,3; Zhu, Qiang4; Wang, Williams Yi5; Wu, Yidong6; Hui, Xidong6; Otis, Richard1,7; Shang, Shun-Li1; Liu, Zi-Kui1; Chen, Long-Qing1

2018-01-15

10.1016/j.actamat.2017.10.017

ACTA MATERIALIA   影响因子和分区

1359-6454

1873-2453

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, B2(3), B2(2), 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 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. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

High entropy alloy Phonon DFT Phase equilibria Entropy

SCI ; EI

英语

其他

NSF[ACI-1053575]

Materials Science ; Metallurgy & Metallurgical Engineering

Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering

WOS:000416882500009

PERGAMON-ELSEVIER SCIENCE LTD

20174304292094

Calculations ; Entropy ; Niobium alloys ; Phase equilibria ; Phase separation ; Phonons

Tantalum and Alloys:543.4 ; Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Thermodynamics:641.1 ; Mathematics:921

MATERIALS SCIENCE

Web of Science

1.Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA
2.Southern Univ Sci & Technol, Dept Mat Sci & Engn, Shenzhen 518055, Guangdong, Peoples R China
3.Southern Univ Sci & Technol, Shenzhen Key Laboratory Addit Mfg High Performanc, Shenzhen 518055, Guangdong, Peoples R China
4.South Univ Sci & Technol, Dept Mech & Energy Engn, Shenzhen 518055, Guangdong, Peoples R China
5.Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China
6.Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China
7.CALTECH, Jet Prop Lab, Engn & Sci Directorate, 4800 Oak Grove Dr, Pasadena, CA 91109 USA

Wang, Yi,Yan, Ming,Zhu, Qiang,et al. Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys[J]. ACTA MATERIALIA,2018,143:88-101.

Wang, Yi.,Yan, Ming.,Zhu, Qiang.,Wang, Williams Yi.,Wu, Yidong.,...&Chen, Long-Qing.(2018).Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys.ACTA MATERIALIA,143,88-101.

Wang, Yi,et al."Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys".ACTA MATERIALIA 143(2018):88-101.