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Title: Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin

From electronic-structure-based thermodynamic linear response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed—applying it on prototype refractory A2 Ta-Nb-Mo-W high-entropy alloys. Near ideal stoichiometry, this alloy has anomalous, intricate chemical ordering tendencies, with long-ranged chemical interactions that produce competing short-range order (SRO) with a crossover to spinodal segregation. This atypical SRO arises from canonical band behavior that, with alloying, creates features near the Fermi surface (well defined even with disorder) that change to simple commensurate SRO with (un)filling of these states. In conclusion, our results reveal how complexity and competing electronic effects control ordering in these alloys.
Authors:
 [1] ;  [1] ;  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J-9663
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 5; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1439596
Alternate Identifier(s):
OSTI ID: 1439743

Singh, Prashant, Smirnov, A. V., and Johnson, Duane D.. Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin. United States: N. p., Web. doi:10.1103/PhysRevMaterials.2.055004.
Singh, Prashant, Smirnov, A. V., & Johnson, Duane D.. Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin. United States. doi:10.1103/PhysRevMaterials.2.055004.
Singh, Prashant, Smirnov, A. V., and Johnson, Duane D.. 2018. "Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin". United States. doi:10.1103/PhysRevMaterials.2.055004.
@article{osti_1439596,
title = {Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin},
author = {Singh, Prashant and Smirnov, A. V. and Johnson, Duane D.},
abstractNote = {From electronic-structure-based thermodynamic linear response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed—applying it on prototype refractory A2 Ta-Nb-Mo-W high-entropy alloys. Near ideal stoichiometry, this alloy has anomalous, intricate chemical ordering tendencies, with long-ranged chemical interactions that produce competing short-range order (SRO) with a crossover to spinodal segregation. This atypical SRO arises from canonical band behavior that, with alloying, creates features near the Fermi surface (well defined even with disorder) that change to simple commensurate SRO with (un)filling of these states. In conclusion, our results reveal how complexity and competing electronic effects control ordering in these alloys.},
doi = {10.1103/PhysRevMaterials.2.055004},
journal = {Physical Review Materials},
number = 5,
volume = 2,
place = {United States},
year = {2018},
month = {5}
}

Works referenced in this record:

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004
  • Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
  • Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
  • DOI: 10.1002/adem.200300567