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

Roy, Ankit; Singh, Prashant; Balasubramanian, Ganesh; Johnson, Duane D.

doi:10.1016/j.actamat.2021.117611

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

Journal Article · Wed Jan 05 00:00:00 EST 2022 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2021.117611· OSTI ID:1842213

Roy, Ankit ^[1]; Singh, Prashant ^[2]; Balasubramanian, Ganesh ^[3]; Johnson, Duane D. ^[2]

Lehigh Univ., Bethlehem, PA (United States); Ames Lab., and Iowa State Univ., Ames, IA (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
Lehigh Univ., Bethlehem, PA (United States)

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 (Mo_0.95W_0.05)_0.85Ta_0.10(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.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF)

Grant/Contract Number:: AC02-07CH11358; CMMI-1944040

OSTI ID:: 1842213

Report Number(s):: IS-J-10,709

Journal Information:: Acta Materialia, Vol. 226; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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