Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys

D Farkas, A Caro - Journal of materials research, 2020 - cambridge.org
A set of embedded atom model (EAM) interatomic potentials was developed to represent
highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic …

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 …

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 …

Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu

MI Mendelev, MJ Kramer, CA Becker… - Philosophical …, 2008 - Taylor & Francis
We investigate the application of embedded atom method (EAM) interatomic potentials in
the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals …

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 …

Atomistic and machine learning studies of solute segregation in metastable grain boundaries

Y Mahmood, M Alghalayini, E Martinez, CJJ Paredis… - Scientific Reports, 2022 - nature.com
The interaction of alloying elements with grain boundaries (GBs) influences many
phenomena, such as microstructural evolution and transport. While GB solute segregation …

Solute drag assessment of grain boundary migration in Au

A Suhane, D Scheiber, M Popov, VI Razumovskiy… - Acta materialia, 2022 - Elsevier
Solute atoms segregate and impose a retarding pressure, also known as solute drag
pressure, at the grain boundary (GB) leading to reduced GB migration rates. The solute drag …

Molecular-dynamics study of solid–liquid interface migration in fcc metals

MI Mendelev, MJ Rahman, JJ Hoyt… - … and Simulation in …, 2010 - iopscience.iop.org
In order to establish a link between various structural and kinetic properties of metals and
the crystal–melt interfacial mobility, free-solidification molecular-dynamics simulations have …

Revealing the Epitaxial Interface between Al13Fe4 and Al5Fe2 Enabling Atomic Al Interdiffusion

C Chatelier, K Anand, P Gille… - … applied materials & …, 2023 - ACS Publications
Steel is the most commonly manufactured material in the world. Its performances can be
improved by hot-dip coating with the low weight aluminum metal. The structure of the Al∥ Fe …