Specific features of defect and mass transport in concentrated fcc alloys

Osetsky, Yuri N.; Béland, Laurent K.; Stoller, Roger E.

doi:10.1016/j.actamat.2016.06.018

Title: Specific features of defect and mass transport in concentrated fcc alloys

Journal Article · Wed Jun 15 00:00:00 EDT 2016 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2016.06.018· OSTI ID:1260074

^[1]; Béland, Laurent K. ^[1]; Stoller, Roger E. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

We report that diffusion and mass transport are basic properties that control materials performance, such as phase stability, solute decomposition and radiation tolerance. While understanding diffusion in dilute alloys is a mature field, concentrated alloys are much less studied. Here, atomic-scale diffusion and mass transport via vacancies and interstitial atoms are compared in fcc Ni, Fe and equiatomic Ni-Fe alloy. High temperature properties were determined using conventional molecular dynamics on the microsecond timescale, whereas the kinetic activation-relaxation (k-ART) approach was applied at low temperatures. The k-ART was also used to calculate transition states in the alloy and defect transport coefficients. The calculations reveal several specific features. For example, vacancy and interstitial defects migrate via different alloy components, diffusion is more sluggish in the alloy and, notably, mass transport in the concentrated alloy cannot be predicted on the basis of diffusion in its pure metal counterparts. Lastly, the percolation threshold for the defect diffusion in the alloy is discussed and it is suggested that this phenomenon depends on the properties and diffusion mechanisms of specific defects.

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Research Organization:: Oak Ridge National Laboratory (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

OSTI ID:: 1260074

Alternate ID(s):: OSTI ID: 1323587

Journal Information:: Acta Materialia, Vol. 115, Issue C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 51 works

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Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys Zhao, Shijun; Weber, William J.; Zhang, Yanwen JOM, Vol. 69, Issue 11 https://doi.org/10.1007/s11837-017-2461-0	journal	July 2017
Structure and thermal expansion of coordination shells in solid and liquid Invar alloys by molecular dynamics study Fu, Chengrui; Zhang, Xingfan; Duan, Yunrui Journal of Applied Physics, Vol. 127, Issue 3 https://doi.org/10.1063/1.5123668	journal	January 2020
Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys Zhao, Shijun; Egami, Takeshi; Stocks, G. Malcolm Physical Review Materials, Vol. 2, Issue 1 https://doi.org/10.1103/physrevmaterials.2.013602	journal	January 2018
Irradiation responses and defect behavior of single-phase concentrated solid solution alloys Yang, Tengfei; Li, Congyi; Zinkle, Steven J. Journal of Materials Research, Vol. 33, Issue 19 https://doi.org/10.1557/jmr.2018.285	journal	September 2018
Atomistic simulation of defect-dislocation interactions in concentrated solid-solution alloys Zhao, Shijun; Osetsky, Yuri; Zhang, Yanwen Physical Review Materials, Vol. 3, Issue 10 https://doi.org/10.1103/physrevmaterials.3.103602	journal	October 2019
Effects of chemical alternation on damage accumulation in concentrated solid-solution alloys Ullah, Mohammad W.; Xue, Haizhou; Velisa, Gihan Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-04541-8	journal	June 2017

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