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:
-
[3]
- Ames Lab., Ames, IA (United States)
- Iowa State Univ., Ames, IA (United States)
- Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
- 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. https://doi.org/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. https://doi.org/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 = {Wed Mar 28 00:00:00 EDT 2018},
month = {Wed Mar 28 00:00:00 EDT 2018}
}
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