Spectrum of embrittling potencies and relation to properties of symmetric-tilt grain boundaries

Aksoy, Doruk; Dingreville, Rémi; Spearot, Douglas E.

doi:10.1016/j.actamat.2020.116527

Title: Spectrum of embrittling potencies and relation to properties of symmetric-tilt grain boundaries

Journal Article · Tue Dec 01 00:00:00 EST 2020 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2020.116527· OSTI ID:1738924

Aksoy, Doruk ^[1];

^[2];

^[1]

Univ. of Florida, Gainesville, FL (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Grain boundaries in metallic materials can exist in a wide range of stable and metastable structures. In addition, the properties of a grain boundary may be altered through solute segregation. In this work, we present a formulation that combines the spectrum of embrittling potencies associated with solute segregation with site-occupancy statistics. As a prototype problem, we illustrate the relation between segregation and embrittlement in the case of S segregation to grain boundaries in Ni. To obtain a population of site segregation energies, we perform molecular statics calculations on 378 different symmetric-tilt grain boundaries and their free surface equivalents, using an embedded-atom method interatomic potential developed specifically for studying embrittlement. Our results show that it is important to consider both the energies associated with embrittlement and the probability of occupancy to describe the general embrittling nature of a grain boundary. When analyzed in isolation, certain grain boundaries show large embrittling potencies; however, that effect is diminished when the probability of S segregation to that grain boundary is considered within a polycrystal. We propose a new quantity, the embrittling estimator, which not only categorizes grain boundaries as embrittling or strengthening, but also considers site occupancy probabilities, so that the embrittlement behavior of grain boundaries within a network of grain boundaries can be compared. Finally, we examine the relationship between embrittlement behavior and innate grain boundary properties, such as the free volume, and find statistical evidence that the complex nature of embrittlement cannot be explained by linear correlations with excess volumes or energies. Ultimately, this combined approach provides a theoretical tool to assist grain boundary engineering of metastable alloys.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; 1759483; NA0003525

OSTI ID:: 1738924

Report Number(s):: SAND-2020-13323J; 692643

Journal Information:: Acta Materialia, Vol. 205; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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