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Title: Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

Abstract

This study provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.

Authors:
 [1];  [2];  [3];  [2];  [3];  [4]
  1. AECOM, Albany, OR (United States)
  2. Tennessee State Univ., Nashville, TN (United States)
  3. National Energy Technology Lab. (NETL), Albany, OR (United States)
  4. Carnegie Mellon Univ., Pittsburgh, PA (United States)
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Albany, OR (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1439970
Report Number(s):
CONTR-PUB-308
Journal ID: ISSN 0884-2914; applab; PII: S0884291417003661
Grant/Contract Number:  
FE0004000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Materials Research
Additional Journal Information:
Journal Volume: 32; Journal Issue: 19; Journal ID: ISSN 0884-2914
Publisher:
Materials Research Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; high-entropy alloys; thermodynamics; elasticity

Citation Formats

Gao, Michael C., Gao, Pan, Hawk, Jeffrey A., Ouyang, Lizhi, Alman, David E., and Widom, Mike. Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity. United States: N. p., 2017. Web. doi:10.1557/jmr.2017.366.
Gao, Michael C., Gao, Pan, Hawk, Jeffrey A., Ouyang, Lizhi, Alman, David E., & Widom, Mike. Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity. United States. doi:10.1557/jmr.2017.366.
Gao, Michael C., Gao, Pan, Hawk, Jeffrey A., Ouyang, Lizhi, Alman, David E., and Widom, Mike. Thu . "Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity". United States. doi:10.1557/jmr.2017.366. https://www.osti.gov/servlets/purl/1439970.
@article{osti_1439970,
title = {Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity},
author = {Gao, Michael C. and Gao, Pan and Hawk, Jeffrey A. and Ouyang, Lizhi and Alman, David E. and Widom, Mike},
abstractNote = {This study provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.},
doi = {10.1557/jmr.2017.366},
journal = {Journal of Materials Research},
number = 19,
volume = 32,
place = {United States},
year = {Thu Oct 12 00:00:00 EDT 2017},
month = {Thu Oct 12 00:00:00 EDT 2017}
}

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