Modeling grain boundary and surface segregation in multicomponent high-entropy alloys

Wynblatt, Paul; Chatain, Dominique

doi:10.1103/PhysRevMaterials.3.054004

Title: Modeling grain boundary and surface segregation in multicomponent high-entropy alloys

Journal Article · Tue May 28 00:00:00 EDT 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.3.054004· OSTI ID:1519961

Wynblatt, Paul ^[1]; Chatain, Dominique ^[2]

Carnegie Mellon Univ., Pittsburgh, PA (United States)
Aix-Marseille Univ., and CNRS, Marseille (France)

Grain boundary (GB) and surface segregation have been studied by computer simulations in the so-called Cantor alloy: $C o_{20} N i_{20} C r_{20} F e_{20} M n_{20}$ . Monte Carlo, molecular dynamics, as well as lattice statics methods, using second nearest-neighbor modified embedded atom method potentials, have been applied sequentially in order to equilibrate the alloy. Simulations of GB segregation showed that Cr segregates most strongly, and is accompanied by weak Mn segregation. In contrast, in the case of surface segregation, Mn segregates most strongly to the outermost surface atom plane. However, when adsorption is measured as the integrated excess of the components over a 4-atom-layer region adjacent to the surface, Cr again emerges as the dominant segregant. A mass balance model has also been applied to the results of the segregation behavior, in order to estimate the potential for depletion of the bulk alloy composition due to segregation at GBs. It is found that significant depletion of bulk composition can occur if the alloy grain size falls below about 100 nm.

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Research Organization:: Carnegie Mellon Univ., Pittsburgh, PA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; French Agence Nationale de la Recherche

Grant/Contract Number:: SC0019096; AC02-05CH11231; ANR-16-CE92-0015

OSTI ID:: 1519961

Alternate ID(s):: OSTI ID: 1518509; OSTI ID: 1542608

Journal Information:: Physical Review Materials, Vol. 3, Issue 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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