Entropy: A controversy between experiment and calculations in grain boundary segregation
Grain boundary segregation is one of the crucial phenomena affecting the properties of the
materials and their technological applications. However, 50 years since starting its intensive …
materials and their technological applications. However, 50 years since starting its intensive …
Efficient descriptors and active learning for grain boundary segregation
Segregation of solutes to grain boundaries (GBs) is an important process having a large
impact on mechanical properties of metallic alloys. In this work, we show how accurate …
impact on mechanical properties of metallic alloys. In this work, we show how accurate …
Grain boundary segregation prediction with a dual-solute model
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic
and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has …
and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has …
[HTML][HTML] Grain boundary segregation for the Fe-P system: Insights from atomistic modeling and Bayesian inference
A Reichmann, N Tuchinda, C Dösinger, D Scheiber… - Acta Materialia, 2024 - Elsevier
In this work we re-assess experimental data for grain boundary (GB) segregation of P in bcc
Fe with thermodynamic and statistical methods. The data are based on Auger-Electron …
Fe with thermodynamic and statistical methods. The data are based on Auger-Electron …
Grain boundary solute segregation across the 5D space of crystallographic character
LH Serafin, ER Cluff, GLW Hart, ER Homer - Acta Materialia, 2025 - Elsevier
Solute segregation in materials with grain boundaries (GBs) has emerged as a popular
method to thermodynamically stabilize nanocrystalline structures. However, the impact of …
method to thermodynamically stabilize nanocrystalline structures. However, the impact of …
High‐Throughput First‐Principles Calculations and Machine Learning of Grain Boundary Segregation in Metals
The segregation of solute elements to defects in metals plays a fundamental role for
microstructure evolution and the material performance. However, the available …
microstructure evolution and the material performance. However, the available …
[HTML][HTML] Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies
C Dösinger, T Hammerschmidt, O Peil… - Computational Materials …, 2025 - Elsevier
The segregation of alloying elements to grain-boundaries (GB) has a significant impact on
mechanical and functional properties of materials. The process is controlled by the …
mechanical and functional properties of materials. The process is controlled by the …
Computed entropy spectra for grain boundary segregation in polycrystals
N Tuchinda, CA Schuh - npj Computational Materials, 2024 - nature.com
Grain boundary solute segregation influences most bulk material properties, and
understanding solute thermodynamics at grain boundaries is critical for engineering them …
understanding solute thermodynamics at grain boundaries is critical for engineering them …
Ab initio informed solute drag assessment for ferritic steels
D Scheiber - Computational Materials Science, 2024 - Elsevier
Linking atomistic information on solute interactions with microstructure evolution is a key
challenge for predictive modelling of chemistry effects on material properties. The objective …
challenge for predictive modelling of chemistry effects on material properties. The objective …
Effective first-principle description of thermodynamics for BCC Nb-V system by involving the contributions of chemical order, lattice distortion and vibration
The thermodynamic properties of body-centered cubic Nb-V system are well described
using the integrated methodology of first-principle calculations, cluster expansion and Monte …
using the integrated methodology of first-principle calculations, cluster expansion and Monte …