A systematic study of grain boundary segregation and grain boundary formation energy using a new copper–nickel embedded-atom potential

F Fischer, G Schmitz, SM Eich - Acta Materialia, 2019 - Elsevier
… In the present study, grain boundary (GB) equilibrium segregation in the copper–nickel
system was systematically examined by simulations involving molecular dynamics (MD) and …

Embedded-atom study of grain boundary segregation and grain boundary free energy in nanosized iron–chromium tricrystals

SM Eich, G Schmitz - Acta Materialia, 2018 - Elsevier
study of equilibrium grain boundary (GB) segregation in a tricrystal setup using a
thermodynamically accurate iron–chromium embedded-atom … K, evaluating segregation below …

[HTML][HTML] Grain boundary specific segregation in nanocrystalline Fe (Cr)

X Zhou, X Yu, T Kaub, RL Martens, GB Thompson - Scientific reports, 2016 - nature.com
studies, we have expanded the work to directly compare the findings to computational predictions
for specific types of grain boundaries and their segregation. As … -boundary segregation

Subnanoscale studies of segregation at grain boundaries: Simulations and experiments

DN Seidman - Annual Review of Materials Research, 2002 - annualreviews.org
boundaries. We then discuss brieflythe problems involved with the classical measurement
of segregation … measureinterfacial segregation and how it relates to the simulation studies of …

Atomic scale studies of solute-atom segregation at grain boundaries: experiments and simulations

DN Seidman, BW Krakauer, D Udler - Journal of Physics and Chemistry of …, 1994 - Elsevier
… two atomic scale approaches to study grain boundary (GB) segregation phenomena. The …
ssion electron microscopy (TEM) with atom-probe field-ion microscopy (APFIM~~FIM~~M-to …

Role of grain boundary character and its evolution on interfacial solute segregation behavior in nanocrystalline Ni-P

A Gupta, X Zhou, GB Thompson, GJ Tucker - Acta Materialia, 2020 - Elsevier
… In the current study, interfacial P segregation in NC Ni-P is studied as function of GB character.
Cross-correlative microscopy is employed to achieve high chemical and spatial resolution…

[HTML][HTML] Alloying element segregation and grain boundary reconstruction, atomistic modeling

L Karkina, I Karkin, A Kuznetsov, Y Gornostyrev - Metals, 2019 - mdpi.com
… In this paper, interaction of a single solute atom with a tilt ST GB in Al alloys is studied using
two approaches. The first one is first principles calculations of a crystallite with a ST GB and …

Atomistic investigation of the role of grain boundary structure on hydrogen segregation and embrittlement in α-Fe

KN Solanki, MA Tschopp, MA Bhatia… - … Materials Transactions A, 2013 - Springer
… In this study, we use α-Fe with and without H and defects in various symmetric tilt grain
boundaries (STGBs). The H defects studied here included a single H atom at an interstitial and …

Calculation of grain-boundary segregation in Ni-Cu alloys

SM Foiles - Physical Review B, 1989 - APS
… In this paper, theequilibrium segregation to twist grain boundariesembedded-atom method,
which has been successful for a … to study grain boundaries has employed pair potentials to …

[HTML][HTML] Learning grain boundary segregation behavior through fingerprinting complex atomic environments

JP Tavenner, A Gupta, GB Thompson… - Communications …, 2024 - nature.com
… better evaluate the segregation behavior of disordered grain boundary (GB) … study the
complex relationships between disordered atomic environments within GBs and their segregation