… motivated atomistic method to assess solute interactions during grain boundary segregation,
… For the Al-Mg system, we show how atomistic simulations can be used to measure the full …

… structures in boundary segregation. To this end, we leverage atomistic simulations to construct
… simulation data are randomly split such that 90% (10%) of data are used to train (test) the …

… Grain boundary (GB) segregation has a substantial effect on … The mechanism of nanoscale
segregation at the various GBs in … atomistic thermodynamic assessment of HEAs as well as a …

… In this work we re-assess experimental data for grain boundary (GB) segregation of P in
bcc Fe … equation was used to extract segregation enthalpy and entropy, we employ multi-site …

… To test the extrapolability of the high-fidelity framework, we … GB segregation studies 60 , and
as always with atomistic models, … GB segregation spectrum, this is not the most critical test for …

… APT is an evaluation method on an extremely local scale and, therefore, gives location-…
precautions during selection of the interfaces to test similar GBs, as was done in this study. …

… , employing the Metropolisalgorithm, at 800 K to test the stability of the structures found at 0
K… ) is widely used to analyze andpredict the atomistic structures of GBs. This model describes …

… (5) and (8)), being strictly enthalpic, enables high-throughput evaluation of alloy candidates
… atomistic simulations at 0 K. Among these is the spectrum of grain boundary segregation …

… Atomistic segregation studies focusing on bicrystalline GB behavior for studying E seg using
… -expensive energetic relaxation steps and evaluation of acceptance criterion are bypassed. …

… the grain boundaries and … grain boundary and surface segregation was extensively studied
in many laboratories. As a result, numerous data on surface and grain boundary segregation …