Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

doi:10.1016/j.scriptamat.2017.10.003

Title: Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations

Journal Article · Tue Oct 17 00:00:00 EDT 2017 · Scripta Materialia

DOI:https://doi.org/10.1016/j.scriptamat.2017.10.003· OSTI ID:1399916

^[1]; Zhang, Yanwen ^[2]; Weber, William J. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

Using first-principles calculations based on density-functional theory, the energetics of different vacancy-type defects, including voids, stacking fault tetrahedra (SFT) and vacancy loops, in Ni are investigated. It is found that voids are more stable than SFT at 0 K, which is also the case after taking into account the volumetric strains. By carrying out ab initio molecular dynamics simulations at temperatures up to 1000 K, direct transformations from vacancy loops and voids into SFT are observed. Our results suggest the importance of temperature effects in determining thermodynamic stability of vacancy clusters in face-centered cubic metals.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1399916

Alternate ID(s):: OSTI ID: 1549383

Journal Information:: Scripta Materialia, Vol. 145; ISSN 1359-6462

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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