Learning grain boundary segregation energy spectra in polycrystals

M Wagih, PM Larsen, CA Schuh - Nature communications, 2020 - nature.com
The segregation of solute atoms at grain boundaries (GBs) can profoundly impact the
structural properties of metallic alloys, and induce effects that range from strengthening to …

Atomistic study of grain-boundary segregation and grain-boundary diffusion in Al-Mg alloys

RK Koju, Y Mishin - Acta Materialia, 2020 - Elsevier
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and
properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally …

Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys

B Jelinek, S Groh, MF Horstemeyer, J Houze… - Physical Review B …, 2012 - APS
A set of modified embedded-atom method (MEAM) potentials for the interactions between Al,
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …

Spectrum of grain boundary segregation energies in a polycrystal

M Wagih, CA Schuh - Acta Materialia, 2019 - Elsevier
Solute segregation at grain boundaries (GBs) is emerging as an alloy design tool, uses of
which include the stabilization of nanocrystalline alloys. To predict the equilibrium …

Role of Mg in simultaneously improving the strength and ductility of Al–Mg alloys

BH Lee, SH Kim, JH Park, HW Kim, JC Lee - materials Science and …, 2016 - Elsevier
We found that when Mg is added to Al in small amounts, it results in alloys that exhibit both
significantly higher strength and ductility than those of the pure Al counterpart. Strength and …

Grain boundary segregation and intermetallic precipitation in coarsening resistant nanocrystalline aluminum alloys

A Devaraj, W Wang, R Vemuri, L Kovarik, X Jiang… - Acta Materialia, 2019 - Elsevier
In-spite of all of the unique properties of nanocrystalline materials, they are notorious when it
comes to their susceptibility to thermally induced grain coarsening, thus imposing an upper …

A machine learning approach to model solute grain boundary segregation

L Huber, R Hadian, B Grabowski… - npj Computational …, 2018 - nature.com
Even minute amounts of one solute atom per one million bulk atoms may give rise to
qualitative changes in the mechanical response and fracture resistance of modern structural …

Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra

M Wagih, CA Schuh - Acta Materialia, 2021 - Elsevier
Solute segregation at grain boundaries (GBs) is a key mechanism to stabilize
nanocrystalline alloys. To date, the standard approach to design and screen for …

Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions

M Wagih, CA Schuh - Acta Materialia, 2020 - Elsevier
Solute segregation at grain boundaries (GBs) is known to have a profound impact on
material properties, and as such is becoming routinely used as an element in alloy design …

Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential

CM Andolina, JG Wright, N Das, WA Saidi - Physical Review Materials, 2021 - APS
Various industrial/commercial applications use Al-Mg alloys, yet the Mg added to Al
materials, to improve strength, is susceptible to surface segregation and oxidation, leaving …