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Title: Design of high-strength refractory complex solid-solution alloys

Abstract

Nickel-based superalloys and near-equiatomic high-entropy alloys containing molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal properties at slightly reduced entropy. For refractory Mo-W-Ta-Ti-Zr, we showcase KKR electronic structure methods via the coherent-potential approximation to identify alloys over five-dimensional design space with improved mechanical properties and necessary global (formation enthalpy) and local (short-range order) stability. Deformation is modeled with classical molecular dynamic simulations, validated from our first-principle data. We predict complex solid-solution alloys of improved stability with greatly enhanced modulus of elasticity (3× at 300 K) over near-equiatomic cases, as validated experimentally, and with higher moduli above 500 K over commercial alloys (2.3× at 2000 K). We also show that optimal complex solid-solution alloys are not described well by classical potentials due to critical electronic effects.

Authors:
 [1];  [2];  [1];  [2];  [3];  [4]; ORCiD logo [3]
  1. Ames Lab., Ames, IA (United States)
  2. Iowa State Univ., Ames, IA (United States)
  3. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
  4. Lehigh Univ., Bethlehem, PA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1433653
Alternate Identifier(s):
OSTI ID: 1433654
Report Number(s):
IS-J 9459; IS-J 9579
Journal ID: ISSN 2057-3960; PII: 72
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Singh, Prashant, Sharma, Aayush, Smirnov, A. V., Diallo, Mouhamad S., Ray, Pratik K., Balasubramanian, Ganesh, and Johnson, Duane D. Design of high-strength refractory complex solid-solution alloys. United States: N. p., 2018. Web. doi:10.1038/s41524-018-0072-0.
Singh, Prashant, Sharma, Aayush, Smirnov, A. V., Diallo, Mouhamad S., Ray, Pratik K., Balasubramanian, Ganesh, & Johnson, Duane D. Design of high-strength refractory complex solid-solution alloys. United States. doi:10.1038/s41524-018-0072-0.
Singh, Prashant, Sharma, Aayush, Smirnov, A. V., Diallo, Mouhamad S., Ray, Pratik K., Balasubramanian, Ganesh, and Johnson, Duane D. Wed . "Design of high-strength refractory complex solid-solution alloys". United States. doi:10.1038/s41524-018-0072-0. https://www.osti.gov/servlets/purl/1433653.
@article{osti_1433653,
title = {Design of high-strength refractory complex solid-solution alloys},
author = {Singh, Prashant and Sharma, Aayush and Smirnov, A. V. and Diallo, Mouhamad S. and Ray, Pratik K. and Balasubramanian, Ganesh and Johnson, Duane D.},
abstractNote = {Nickel-based superalloys and near-equiatomic high-entropy alloys containing molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal properties at slightly reduced entropy. For refractory Mo-W-Ta-Ti-Zr, we showcase KKR electronic structure methods via the coherent-potential approximation to identify alloys over five-dimensional design space with improved mechanical properties and necessary global (formation enthalpy) and local (short-range order) stability. Deformation is modeled with classical molecular dynamic simulations, validated from our first-principle data. We predict complex solid-solution alloys of improved stability with greatly enhanced modulus of elasticity (3× at 300 K) over near-equiatomic cases, as validated experimentally, and with higher moduli above 500 K over commercial alloys (2.3× at 2000 K). We also show that optimal complex solid-solution alloys are not described well by classical potentials due to critical electronic effects.},
doi = {10.1038/s41524-018-0072-0},
journal = {npj Computational Materials},
number = 1,
volume = 4,
place = {United States},
year = {2018},
month = {3}
}

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Cited by: 7 works
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    Works referencing / citing this record:

    Tuning phase stability and short-range order through Al doping in ( CoCrFeMn ) 100 − x A l x high-entropy alloys
    journal, July 2019


    Tuning phase stability and short-range order through Al doping in ( CoCrFeMn ) 100 − x A l x high-entropy alloys
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    Al-Ti-Containing Lightweight High-Entropy Alloys for Intermediate Temperature Applications
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