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Title: Vacancy formation energies and migration barriers in multi-principal element alloys

Abstract

Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structural (phase) stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to irradiation and point-defect formation, there has been scant attention on understanding vacancy stability and diffusion in refractory-based MPEAs. Using density-functional theory, we examine vacancy stability and diffusion barriers in body-centered cubic (Mo0.95W0.05)0.85Ta0.10(TiZr)0.05. The results in this MPEA show strong dependence on environment, originating from local lattice distortion associated with charge-transfer between neighboring atoms that vary with different chemical environments. We find a correlation between degree of lattice distortion and migration barrier: (Ti, Zr) with less distortion have lower barriers, while (Mo, W) with larger distortion have higher barriers, depending up local environments. Under irradiation, our findings suggest that (Ti, Zr) are significantly more likely to diffuse than (Mo, W) while Ta shows intermediate effect. Finally, material degradation caused by vacancy diffusion can be controlled by tuning composition of alloying elements to enhance creep strength at extreme operating temperatures and harsh conditions.

Authors:
 [1];  [2];  [3];  [2]
  1. Lehigh Univ., Bethlehem, PA (United States); Ames Lab., and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab., and Iowa State Univ., Ames, IA (United States)
  3. Lehigh Univ., Bethlehem, PA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE; National Science Foundation (NSF)
OSTI Identifier:
1842213
Report Number(s):
IS-J-10,709
Journal ID: ISSN 1359-6454
Grant/Contract Number:  
AC02-07CH11358; CMMI-1944040
Resource Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 226; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; muti-principal element alloys; DFT; vacancy defects; vacancy stability; vacancy diffusion

Citation Formats

Roy, Ankit, Singh, Prashant, Balasubramanian, Ganesh, and Johnson, Duane D. Vacancy formation energies and migration barriers in multi-principal element alloys. United States: N. p., 2022. Web. doi:10.1016/j.actamat.2021.117611.
Roy, Ankit, Singh, Prashant, Balasubramanian, Ganesh, & Johnson, Duane D. Vacancy formation energies and migration barriers in multi-principal element alloys. United States. https://doi.org/10.1016/j.actamat.2021.117611
Roy, Ankit, Singh, Prashant, Balasubramanian, Ganesh, and Johnson, Duane D. Wed . "Vacancy formation energies and migration barriers in multi-principal element alloys". United States. https://doi.org/10.1016/j.actamat.2021.117611. https://www.osti.gov/servlets/purl/1842213.
@article{osti_1842213,
title = {Vacancy formation energies and migration barriers in multi-principal element alloys},
author = {Roy, Ankit and Singh, Prashant and Balasubramanian, Ganesh and Johnson, Duane D.},
abstractNote = {Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structural (phase) stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to irradiation and point-defect formation, there has been scant attention on understanding vacancy stability and diffusion in refractory-based MPEAs. Using density-functional theory, we examine vacancy stability and diffusion barriers in body-centered cubic (Mo0.95W0.05)0.85Ta0.10(TiZr)0.05. The results in this MPEA show strong dependence on environment, originating from local lattice distortion associated with charge-transfer between neighboring atoms that vary with different chemical environments. We find a correlation between degree of lattice distortion and migration barrier: (Ti, Zr) with less distortion have lower barriers, while (Mo, W) with larger distortion have higher barriers, depending up local environments. Under irradiation, our findings suggest that (Ti, Zr) are significantly more likely to diffuse than (Mo, W) while Ta shows intermediate effect. Finally, material degradation caused by vacancy diffusion can be controlled by tuning composition of alloying elements to enhance creep strength at extreme operating temperatures and harsh conditions.},
doi = {10.1016/j.actamat.2021.117611},
journal = {Acta Materialia},
number = ,
volume = 226,
place = {United States},
year = {Wed Jan 05 00:00:00 EST 2022},
month = {Wed Jan 05 00:00:00 EST 2022}
}

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